AI를 이용한 Quantum Espresso 속도 개선
2026-10-20
AI 에이전트로 Quantum ESPRESSO 7.6 pw.x의 수치 연산 로직을 고쳐, 계산 결과를 바꾸지 않고 순수 MPI 실행에서 1.12–1.52배 빠르게 만들었습니다. 비교 기준은 원본이 가장 빠른 실행 구성(40 MPI 프로세스)이고, 14개 계 모두에서 총에너지가 출력 자릿수까지 같습니다. 입력 옵션은 추가하지 않았고, 새 동작은 기본값으로 들어갑니다.
가장 큰 이득은 force·stress 계산(2.6–5.3배)과 Subspace diagonalization(1.4–4.0배)에서 나왔습니다. 가장 큰 남은 병목은 Nonlocal projector 행렬곱으로, 큰 계에서는 실행 시간의 절반 이상을 차지합니다. 원본을 OpenMP로만 돌리는 환경이라면 개선본은 2.1–6.0배 빨라집니다(참고 절). 모든 실행의 실제 출력은 맨 끝 부록에서 볼 수 있습니다.
배경
Quantum Espresso(QE)를 AI 에이전트로 분석하고 고쳐서, 계산 결과는 그대로 두고 속도만 높일 수 있는지 확인했습니다.
- QE는 Plane Wave Basis 기반의 오픈소스 DFT 솔버입니다. 이번 작업은 QE 7.6의
pw.x를 대상으로 했습니다. - 많은 연구자가 연구에 적극 활용하고 있고, 오픈소스 생태계도 매우 성숙했습니다.
- 최근 AI를 이용한 소프트웨어 개발·개선 사례가 많이 발표되면서, QE의 성능을 높일 방법을 AI로 찾아보고자 했습니다.
코드 분석, 병목 측정, 개선 구현, 검증은 Claude 에이전트들이 영역을 나눠 병렬로 수행했습니다. 사람은 원칙과 우선순위를 정하고 결과를 승인했습니다.
제한조건
1단계는 수치 연산 로직의 가속만 다뤘습니다. 모든 개선은 아래 조건을 동시에 지켜야 채택했습니다.
| 조건 | 내용 |
|---|---|
| 결과 동일 | 원본 대비 총에너지 ΔE < 1e-6 Ry, 힘 ΔF < 1e-4 Ry/bohr, 응력 ΔS < 0.05 kbar, 자화 ΔM < 1e-3 μB. 이론적으로 같은 값을 계산하고, 부동소수점 계산 순서만 달라질 수 있음 |
| 출력 불변 | SCF 경로를 바꾸는 알고리즘(빈 밴드 추가, Kerker·LDOS 전처리, 적응형 고유값 허용오차 등)은 제외 |
| 옵션 추가 없음 | 새 입력 플래그 없이 기본 동작으로 넣음 |
| 라이브러리·컴파일러 불변 | 원본과 개선본을 같은 컴파일러(gfortran 13.3)와 같은 MKL·MPI로 빌드. 소스 로직 변경의 효과만 비교 |
| 근사 금지 | 실공간 투영자, 반경 절단, 단정밀도 같은 근사는 제외 |
| 런타임 조정 금지 | 메모리 할당기 설정 변경처럼 코드 로직이 아닌 조정은 제외 |
| 추가 메모리 없음 | 메모리를 더 쓰는 캐시는 제외 (예외는 논의 절 참고) |
초기 파동함수·초기 밀도 같은 물리 모델 영역은 이번 범위에서 다루지 않았습니다. 비교 기준선은 원본에 가장 유리한 실행 구성(MPI 포함)으로 두었고, 측정 방식은 측정 전에 기록했습니다.
개선 내용
채택한 개선은 7개입니다. 세 단계로 진행했습니다. 1차는 OpenMP 실행에서 찾은 병목을, 2차는 MPI 실행에서 남는 병목을, 3차는 최신 연구 검토와 40코어 서버 측정에서 드러난 문제를 고쳤습니다. 가장 큰 원인은 두 가지였습니다.
- QE 7.x를 GPU(OpenACC)용으로 고치면서 루프에
!$acc표시만 남아, CPU 빌드에서는 이 루프들이 코어 하나로 돌았습니다. - 밀집 선형대수와 FFT에서, 이론상 0이거나 버려질 값을 매번 계산하거나 더 느린 경로를 기본으로 타고 있었습니다.
| # | 개선 | 단계 | 고친 원인 | 결과 동일성 | 해당 루틴 효과 (측정) |
|---|---|---|---|---|---|
| 1 | FFT: pruned FFT와 plane 단위 결합 | 1차 | DFTI 백엔드가 빈 column까지 전체 3D FFT, 보조 루프 직렬 | 계산 순서만 다름 | vloc_psi 3.0–5.0배 (4 스레드) |
| 2 | Davidson 주변 연산 | 1차 | 전처리 대각 성분 계산 직렬, 느린 LAPACK 경로 | 계산 순서만 다름 | usnldiag 8.4배, cdiaghg 2.6–3.3배 |
| 3 | PAW·USPP 커널 | 1차 | 원자 루프 직렬, 매 호출 대용량 임시 배열 | 계산 순서만 다름 | PAW_pot 7.3배, newd 8.5배 (al32) |
| 4 | Subspace diagonalization: 같은 소켓의 코어 빌려 쓰기 | 2·3차 | MPI에서 기본 ScaLAPACK이 MKL 코어 1개보다 느리고 나머지 코어는 대기 | 계산 순서만 다름 | TiO₂ 57.1 → 38.1 s, Al 256 105 → 26 s (순수 MPI 40) |
| 5 | MPI 분산 FFT 경로 결합 | 2차 | MPI 경로에는 1차 개선이 적용되지 않음 | 계산 순서만 다름 | vloc_psi −14 ~ −35% (4 프로세스) |
| 6 | Stress·force의 nonlocal 항: 밴드 합 먼저 | 2차 | k-point마다 projection 계산을 15번 더 반복 | 출력 자릿수까지 동일 | Si 216 force+stress 57.5 → 11.2 s |
| 7 | Davidson Hermitian 블록: 한쪽 삼각형만 계산 (GEMMT) | 3차 | 양쪽 삼각형을 모두 계산한 뒤 한쪽을 덮어씀 | 계산하는 삼각형은 비트 동일 (MKL) | 해당 블록 1.3–2.5배, 전체 1–3% |
1. FFT: pruned FFT와 plane 단위 결합
H·ψ의 local potential 항은 밴드마다 ψ를 실공간으로 FFT하고, V를 곱한 뒤 다시 FFT합니다. 파동함수는 cutoff 구 안에만 값이 있어서, z방향 column의 약 80%는 전부 0입니다. QE의 FFTW3 백엔드는 이를 건너뛰지만, MKL DFTI 백엔드는 매번 전체 3D FFT를 했습니다.
- Pruned FFT: 값이 있는 z-column(약 20%)과, 그에 해당하는 x행(약 50%)만 1D FFT를 합니다. FFT 연산량이 약 40% 줄었습니다.
- Plane 단위 결합: z-plane 하나를 y·x FFT → V·ψ 곱(또는 밀도 누적 w|ψ|²) → 역변환까지 캐시에 올려둔 채로 처리합니다. 3D 배열 전체를 만들지 않습니다.
- 밴드 병렬화: 스레드마다 밴드 묶음을 맡아 동기화 없이 처리합니다. 밀도는 스레드별 사본에 누적한 뒤 정해진 순서로 합쳐, 같은 스레드 수에서는 결과가 비트 단위로 같습니다.
- Gamma-point 트릭(밴드 두 개를 FFT 한 번에), noncollinear 경로도 같은 방식으로 처리했습니다.
2. Davidson 주변 연산
usnldiag: Davidson preconditioner의 대각 성분(g² + V₀ + ΣDᵢⱼβᵢβⱼ*)을 k-point·SCF 스텝마다 계산하는 루프가 직렬이었고, 메모리도 건너뛰며 읽었습니다. 병렬화하고 대칭 항을 묶어 8.4배 빨라졌습니다.- Subspace 고유값 문제:
ZHEGVX(bisection + inverse iteration)를 Cholesky +ZHEGST+ divide-and-conquerZHEEVD로 바꾸고, 필요한 고유벡터만 역변환합니다. 실제 Davidson 행렬(n=576)에서 83 ms → 35 ms입니다. - 재시작 직후: 기저가 이미 Ritz 기저인데 단위행렬과 행렬곱을 두 번 하던 것을 생략했습니다.
- 알고리즘 파라미터는 그대로라 H·ψ 호출 수와 SCF 스텝 수가 원본과 같습니다.
3. PAW·USPP 커널
PAW_potential: 원자를 스레드에 나눠 처리하고, 에너지는 원자 순서대로 합쳤습니다. 0이 되는 각운동량 성분은 계산하지 않고, 각도 변환 루프는 행렬곱(GEMM)으로 바꿨습니다.- Augmentation 전하(Q(G)) 계산:
newq,addusdens,addusforce,addusstress가 호출마다 수백 MB(al32에서 약 615 MB) 임시 배열을 새로 잡았습니다. G-벡터 256개 단위 블록으로 바꿔 Q(G)와 structure factor를 그때그때 계산합니다. - 직렬로 돌던
!$acc루프(init_us_2,interp_beta,gen_us_dj/dy,stres_us,v_xc,gradcorr등)에 OpenMP를 넣었습니다.
4. Subspace diagonalization: 같은 소켓의 코어 빌려 쓰기
밴드가 약 150개를 넘으면 QE는 MPI 실행에서 자동으로 ScaLAPACK 분산 대각화를 씁니다. 측정해 보니 이 기본 경로는 MKL 코어 1개보다도 느린 경우가 많았고(n = 576에서 2×2 ScaLAPACK 66–70 ms, MKL 1코어 49–52 ms), 참여하지 않는 코어는 기다렸습니다. 그래서 1차 Davidson 개선(직렬 경로)은 MPI 실행에서 쓰이지도 않았습니다.
- 밴드 1000개 미만이면 대표 프로세스 하나가 대각화하고, 같은 노드·같은 NUMA 영역의 가까운 프로세스 코어를 최대 4개(n < 768) 또는 8개(n ≥ 768) 빌려 MKL 스레드로 계산합니다. 끝나면 CPU affinity와 스레드 수를 되돌립니다.
- 빌리는 코어를 제한한 이유: 2차 버전은 pool 전체 코어를 빌렸는데, MPI가 프로세스를 코어 1개에 고정하면 OpenMP 런타임이 빌린 스레드를 동기화마다 재웠다 깨워 오히려 느려졌습니다(40코어 서버에서 TiO₂ 대각화 56 → 107 s). 3차에서 팀 크기를 줄이고, 대각화 동안만 MKL의 스레드 자동 조정을 끄도록 고쳤습니다.
- 원본 ScaLAPACK 격자가 클 때는 측정한 비용으로 두 경로 중 빠른 쪽을 고릅니다. 사용자가
-nd를 주면 그대로 따릅니다. - 고유값 계산은
ZHEEVD대신ZHETRD+ZSTEDC+ZUNMTR로 나눠 필요한 m개 고유벡터만 역변환합니다(복소수 경로는ZHEEVD와 비트 단위 동일). - 다른 프로세스는 busy-wait 없이 기다리고, ScaLAPACK 경로에도 재시작 직후 단위행렬 곱 생략을 넣었습니다(비트 동일).
- 40코어 서버 진단(n = 576): 개선본 62 ms, 원본 ScaLAPACK 3×3 115 ms, 4×4 84 ms. 빌린 코어에서 스레드가 실제로 도는 것도 확인했습니다.
5. MPI 분산 FFT 경로 결합
MPI에서는 FFT 격자가 프로세스에 slab으로 나뉘어, 1차의 결합 FFT가 쓰이지 않았습니다. 측정 결과 밴드당 FFT 시간 중 2D FFT가 45%, all-to-all 통신이 25%, 배열 0 초기화와 재배치가 18%였습니다.
- 밴드마다 stick 영역만 채워 z-FFT → all-to-all 한 번 → plane마다 pruned 2D FFT, V·ψ, 역변환을 캐시 안에서 처리합니다.
- 배열 0 초기화는 프로세스가 가진 stick 영역만 합니다(비트 동일).
- MKL DFTI의 2D FFT가 계산해 놓고 쓰지 않던 pruning mask를 사용합니다.
- 통신 전후의 pack/unpack 루프를 스레드화했습니다(비트 동일).
6. Stress·force의 nonlocal 항: 밴드 합 먼저
원본은 stress를 구할 때 k-point마다 ⟨β|ψ⟩ 형태의 projection을 12번, force는 3번 더 계산했습니다. 식을 밴드에 대해 먼저 합하도록 재배치해 k-point당 행렬곱 한 번으로 줄였습니다. 수학적으로 같은 식이고, 결과는 출력 자릿수까지 같습니다.
7. Davidson Hermitian 블록: 한쪽 삼각형만 계산
Davidson은 부분공간 행렬 Hᶜ, Sᶜ의 새 블록을 행렬곱으로 만든 뒤, 한쪽 삼각형을 다른 쪽의 켤레로 덮어씁니다. 쓰는 삼각형만 계산하는 BLAS 확장 ZGEMMT/DGEMMT로 바꿨습니다. MKL에서 남기는 삼각형은 기존 결과와 비트 단위로 같고, 해당 블록은 1.3–2.5배, 전체로는 1–3% 빨라졌습니다. MKL이 아니거나 band group을 쓰는 경우에는 원래 코드로 돌아갑니다.
시도했지만 제외한 것
| 항목 | 측정 효과 | 제외 이유 |
|---|---|---|
| 금속에 Kerker 전처리 기본 적용 | al32 SCF 15 → 9회 | smearing을 쓴 반도체에서 느려지고 에너지가 기준 밖(1.66e-6 Ry) |
| 절연체에 빈 밴드 추가 | TiO₂ SCF 41 → 25회 (1.78배) | 출력과 SCF 경로가 바뀜 |
| 투영자(vkb) 캐시 | init_us_2 시간 약 −90% |
프로세스당 메모리 +134 MB |
| PAW 메모리 할당기 설정 변경 | PAW_pot −20 ~ −26% |
코드 로직이 아닌 런타임 조정 |
| PAW xc를 반경 일부까지만 계산 | PAW_pot 추가 −11 ~ −14% |
원리상 근사 |
| 3M 복소수 행렬곱 (실수 행렬곱 4개 대신 3개) | 4 프로세스 1.02–1.16배, 코어가 꽉 찬 8 프로세스 0.93–0.96배 | 부하가 높으면 느려지고 TiO₂의 SCF 경로가 바뀜 |
add_vuspsi·s_psi 행렬곱 통합 |
1.05–1.34배 (한 배열에 모을 때) | 추가 버퍼(메모리)가 필요 |
| 여러 밴드의 통신 묶기 | 이득 없음 | 효과 없음 |
QE의 task group(-ntg), pencil(-pd), CPU many-FFT(-nh) |
1노드에서 더 느림 | 효과 없음 |
개선 결과: 시스템별 종합 계산 시간 (순수 MPI)
최종 개선본은 원본과 같은 조건(순수 MPI, 40 프로세스)에서 14개 계 모두 빨랐습니다(1.12–1.52배, 3회 중앙값). 크기 계열에서는 Si USPP 1.12–1.30배, Al PAW 1.22–1.33배입니다. SCF 스텝 수는 TiO₂(40 → 42)를 빼고 모두 원본과 같습니다.
측정 환경은 Intel Xeon Gold 6230 × 2(40코어, 다른 작업 없음), gfortran 13.3, MKL 2026.1, OpenMPI 5.0.8입니다. 순수 MPI는 40 프로세스 × 1 스레드이고, k-point 묶음 수(-nk)는 k-point 수와 40의 공약수 중 가장 큰 값(최대 10)으로 했습니다. QE를 가장 흔히 쓰는 방식이고, 원본이 모든 계에서 가장 빨랐던 구성입니다.
원본(QE 7.6)과 최종 개선본을 계마다 번갈아 3회 실행했고, 2회차는 실행 순서를 바꿨습니다. 3회의 편차는 모든 계에서 1% 이내였습니다. Si 512와 Al 256은 실행 1회가 1시간 이상이라 개선본을 1회만 돌렸고, 원본은 앞서 잰 1회 값과 비교했습니다.
가장 크게 빨라진 계는 Gamma-point Si(1.52배)이고, 가장 작은 계는 원자 8개짜리 Si(1.12배)와 Si 512(1.15배), TiO₂(1.17배)입니다. Si 512는 밴드가 1024개라 Subspace diagonalization이 원본과 같은 ScaLAPACK 경로를 씁니다.
정확성: 14개 계의 모든 실행에서 총에너지가 원본과 출력 자릿수(1e-8 Ry)까지 같고, force 차이는 최대 1.1e-6 Ry/bohr입니다. 예외는 Fe PAW의 stress로, 원본과 0.14 kbar 달랐습니다(허용치 0.05). 이 계는 stress 크기가 −7197 kbar라 원본만 돌려도 병렬 구성에 따라 0.11 kbar 흔들리고(상대 오차 2e-5), 다른 서버에서 같은 구조로 재현했을 때는 원본과 같은 값이었습니다.
시스템·계산 유형별 분해 (순수 MPI)
최종 개선본은 순수 MPI에서 대부분의 계산 요소가 원본보다 빨라졌습니다. 이득이 가장 큰 요소는 Force·Stress(원자 64개 이상에서 2.6–5.3배)와 Subspace diagonalization(1.4–4.0배)이고, 시간 비중이 가장 큰 Nonlocal projector 연산은 0.96–1.17배로 거의 줄지 않았습니다.
각 칸은 “원본 → 개선본 시간(초) (속도 배율)”입니다. 배율이 1보다 작으면 개선본이 느린 것입니다. 값은 3회 측정 중 중앙값 실행의 QE 타이밍 출력(wall time)이고, †는 1회 측정입니다.
- 고유값 계산: Davidson 전체(
c_bands). Local potential FFT(vloc_psi), Nonlocal projector(calbec+add_vuspsi+s_psi), Subspace diagonalization(cdiaghg/rdiaghg)이 이 안에 들어 있습니다. - 밀도 계산:
sum_band. 포텐셜·PAW:v_of_rho+newd+PAW_pot. 초기화:init_run. - SCF 스텝 수는 TiO₂(40 → 42)를 빼고 원본과 같습니다. TiO₂는 원본도 병렬 구성에 따라 30–43회로 바뀌는 계입니다.
| 계 | SCF 스텝 (원본/개선) | 전체 | 고유값 계산 | ㄴ Local potential FFT | ㄴ Nonlocal projector | ㄴ Subspace diagonalization | 밀도 계산 | 포텐셜·PAW | Force + Stress | 초기화 |
|---|---|---|---|---|---|---|---|---|---|---|
| Si USPP 8 | 10/10 | 3.5 → 3.1 (1.12) | 2.3 → 2.1 (1.11) | 1.4 → 1.4 (1.01) | 0.3 → 0.3 (1.17) | 0.5 → 0.3 (1.67) | 0.4 → 0.4 (1.08) | 0.1 → 0.1 (1.40) | 0.2 → 0.1 (1.62) | 0.2 → 0.1 (1.13) |
| Si USPP 64 | 14/14 | 66.1 → 52.6 (1.26) | 45.5 → 40.4 (1.13) | 6.7 → 6.0 (1.11) | 27.0 → 24.4 (1.11) | 4.9 → 2.4 (2.02) | 7.3 → 5.4 (1.34) | 2.4 → 1.8 (1.34) | 8.5 → 2.7 (3.14) | 2.0 → 1.8 (1.10) |
| Si USPP 216 | 17/17 | 321 → 247 (1.30) | 206 → 184 (1.12) | 18.1 → 16.5 (1.10) | 149 → 136 (1.09) | 13.3 → 7.0 (1.90) | 34.8 → 29.8 (1.17) | 13.6 → 13.5 (1.01) | 57.5 → 11.2 (5.12) | 8.5 → 8.1 (1.05) |
| Si USPP 512 † | 22/22 | 3578 → 3110 (1.15) | 2593 → 2487 (1.04) | 167 → 110 (1.51) | 2069 → 1938 (1.07) | 104 → 103 (1.01) | 374 → 349 (1.07) | 101 → 112 (0.91) | 429 → 82 (5.26) | 78.3 → 78.5 (1.00) |
| Al PAW 4 | 7/7 | 1.8 → 1.4 (1.24) | 0.7 → 0.6 (1.15) | 0.3 → 0.3 (1.07) | 0.1 → 0.1 (1.12) | 0.1 → 0.1 (1.43) | 0.1 → 0.1 (1.09) | 0.5 → 0.3 (1.74) | 0.1 → 0.1 (1.12) | 0.2 → 0.1 (1.20) |
| Al PAW 32 | 14/14 | 33.8 → 25.4 (1.33) | 20.5 → 17.4 (1.18) | 4.5 → 3.9 (1.17) | 8.7 → 8.1 (1.07) | 3.1 → 1.8 (1.73) | 3.2 → 2.6 (1.23) | 5.9 → 2.8 (2.06) | 2.8 → 1.1 (2.45) | 1.4 → 1.2 (1.24) |
| Al PAW 108 | 22/22 | 273 → 223 (1.22) | 191 → 174 (1.10) | 25.2 → 21.9 (1.15) | 114 → 108 (1.05) | 11.9 → 8.8 (1.36) | 28.4 → 23.1 (1.23) | 25.3 → 13.1 (1.93) | 21.5 → 6.2 (3.47) | 6.8 → 5.8 (1.16) |
| Al PAW 256 † | 42/42 | 5460 → 4140 (1.32) | 4328 → 3384 (1.28) | 864 → 237 (3.65) | 2528 → 2524 (1.00) | 105 → 26 (4.03) | 684 → 496 (1.38) | 169 → 131 (1.29) | 215 → 70 (3.09) | 81.0 → 67.1 (1.21) |
| Si NC 64 | 14/14 | 19.9 → 15.9 (1.25) | 16.5 → 13.4 (1.23) | 5.6 → 4.9 (1.13) | 2.7 → 2.4 (1.16) | 4.0 → 1.9 (2.06) | 1.5 → 1.2 (1.20) | – | 0.8 → 0.3 (2.58) | 0.8 → 0.7 (1.15) |
| Si USPP 64 (Gamma) | 13/13 | 8.9 → 5.9 (1.52) | 4.2 → 3.2 (1.30) | 0.9 → 0.9 (1.02) | 1.6 → 1.5 (1.07) | 1.3 → 0.5 (2.82) | 1.2 → 0.7 (1.57) | 0.9 → 0.7 (1.30) | 2.1 → 0.6 (3.43) | 0.3 → 0.3 (1.14) |
| Al PAW 32 (k 4³) | 14/14 | 35.5 → 26.8 (1.33) | 22.1 → 18.8 (1.17) | 4.8 → 4.1 (1.17) | 9.4 → 8.9 (1.06) | 3.5 → 2.0 (1.76) | 3.2 → 2.5 (1.27) | 5.9 → 2.8 (2.07) | 2.8 → 1.1 (2.48) | 1.4 → 1.1 (1.25) |
| Fe PAW 16 (spin) | 28/28 | 53.5 → 42.9 (1.25) | 30.5 → 26.8 (1.14) | 9.3 → 8.2 (1.14) | 5.9 → 5.7 (1.04) | 5.3 → 3.6 (1.49) | 5.2 → 4.0 (1.31) | 14.7 → 9.7 (1.51) | 1.4 → 0.8 (1.76) | 1.1 → 0.9 (1.23) |
| GaAs USPP 64 | 20/20 | 163 → 138 (1.19) | 132 → 116 (1.14) | 22.7 → 20.9 (1.09) | 49.7 → 46.8 (1.06) | 19.1 → 11.7 (1.63) | 15.2 → 12.2 (1.25) | 3.8 → 2.5 (1.52) | 8.7 → 3.1 (2.82) | 3.0 → 2.8 (1.06) |
| TiO₂ PAW 72 | 40/42 | 303 → 258 (1.17) | 249 → 223 (1.12) | 36.8 → 34.0 (1.08) | 76.8 → 79.8 (0.96) | 57.1 → 38.1 (1.50) | 19.5 → 16.8 (1.16) | 25.4 → 12.8 (1.98) | 5.6 → 2.1 (2.69) | 3.1 → 2.6 (1.18) |
요소별 해석
- Force + Stress: 가장 크게 줄었습니다(원자 64개 이상에서 2.6–5.3배, 개선 6번). 구조 최적화처럼 force·stress를 자주 계산하는 작업에서 효과가 커집니다.
- Subspace diagonalization: 1.4–4.0배입니다(개선 2·4번). 밴드가 1000개 이상인 Si 512는 원본과 같은 ScaLAPACK 경로를 써서 1.01배입니다.
- 포텐셜·PAW: PAW 계에서 1.3–2.1배입니다(개선 3번). Si 512에서는 0.91배로 느려졌고, 원인은 아직 분석하지 않았습니다.
- 밀도 계산: 1.07–1.57배입니다(개선 1·5번).
- Local potential FFT: 대부분 1.01–1.17배이고, 큰 계인 Si 512(1.51배)와 Al 256(3.65배)에서 크게 줄었습니다(개선 5번).
- Nonlocal projector: 0.96–1.17배로 거의 그대로입니다. 큰 계에서는 전체 시간의 49–62%를 차지하는 가장 큰 남은 병목입니다. 이미 MKL 행렬곱이 FP64 최대 성능에 가깝게 돌고 있어, 결과가 같다는 조건 안에서는 연산량을 줄일 방법을 찾지 못했습니다(논의 절).
TiO₂의 Nonlocal projector가 0.96배인 것은 SCF 스텝이 2회 더 돌아 H·ψ 호출이 늘었기 때문입니다. 스텝당으로는 원본과 비슷합니다.
참고: 다른 실행 구성 (하이브리드·OpenMP)
이 절은 메인 결과(순수 MPI)와 조건이 다른 비교라 참고로만 둡니다. 원본 QE는 OpenMP로만 돌리면 같은 코어 수의 순수 MPI보다 3.3–11.5배 느렸지만, 최종 개선본에서는 그 차이가 1.1–2.1배로 줄었습니다(k-point가 75개인 Al 4 제외). 개선본은 최종 코드 1회 측정, 원본은 같은 서버에서 앞서 잰 1회 값입니다(순수 MPI는 3회 중앙값).
| 구성 | 프로세스 × 스레드 | k-point 묶음(pool) 안의 병렬화 |
|---|---|---|
| 순수 MPI | 40 × 1 | 프로세스들이 G-vector와 FFT 격자를 나눠 가짐 (통신 필요) |
| 하이브리드 (MPI × OpenMP) | pool 수 × (40 / pool 수) | pool당 프로세스 1개가 OpenMP 스레드로 계산 |
| 순수 OpenMP | 1 × 40 | 스레드 40개 (k-point 분할 없음) |
두 비교는 의미가 다릅니다. 같은 조건 비교는 코드 개선만의 효과입니다. 최적 구성끼리 비교는 사용자가 각 코드를 가장 빠르게 돌렸을 때의 차이인데, 여기에는 "개선 덕분에 하이브리드 구성이 쓸 만해졌다"는 효과가 섞여 있습니다.
| 계 | 순수 MPI 40×1 (s) | 하이브리드 (s) | 순수 OpenMP 1×40 (s) |
|---|---|---|---|
| Si USPP 8 | 3.5 → 3.1 | – | 22.1 → 6.0 |
| Si USPP 64 | 66.1 → 52.6 | 164.4 → 54.4 | 344.8 → 83.7 |
| Si USPP 216 | 321.3 → 247.5 | – | 1035.6 → 278.9 |
| Al PAW 4 | 1.8 → 1.4 | – | 22.9 → 11.0 |
| Al PAW 32 | 33.8 → 25.4 | 115.8 → 27.6 | 240.8 → 45.9 |
| Al PAW 108 | 272.9 → 222.8 | 654.9 → 215.2 | 1134.9 → 282.2 |
| Si NC 64 | 19.9 → 15.9 | 55.7 → 15.6 | 141.9 → 26.2 |
| Si USPP 64 (Gamma) | 8.9 → 5.9 | – | 59.0 → 9.9 |
| Al PAW 32 (k 4³) | 35.5 → 26.8 | 123.0 → 29.9 | 257.8 → 48.5 |
| Fe PAW 16 (spin) | 53.5 → 42.9 | 70.4 → 37.6 | 415.7 → 90.3 |
| GaAs USPP 64 | 163.5 → 137.7 | 321.4 → 118.5 | 767.8 → 190.9 |
| TiO₂ PAW 72 | 302.9 → 258.2 | 693.8 → 220.4 | 1240.5 → 277.7 |
- 원본: 모든 계에서 순수 MPI가 가장 빨랐습니다. GPU용으로 바뀐 루프가 CPU에서 스레드 하나로 돌기 때문에, 프로세스 하나가 스레드를 많이 쓸수록 느려집니다.
- 개선본: 하이브리드가 순수 MPI보다 빠른 계가 5개(Al 108, Si NC 64, Fe 16, GaAs, TiO₂)입니다.
- 의미: MPI를 쓰기 어렵거나 프로세스당 메모리가 부족해 프로세스 수를 줄여야 하는 경우에도, 개선본은 스레드를 섞어 원본 순수 MPI 이상의 속도를 냅니다.
각자 최적 구성끼리 비교
각 코드가 세 구성 중 가장 빠른 것끼리 비교하면 1.12–1.52배입니다. 원본은 모든 계에서 순수 MPI가, 개선본은 5개 계에서 하이브리드가 가장 빨랐습니다.
| 계 | 원본 최적 (s, 구성) | 개선본 최적 (s, 구성) | 배율 |
|---|---|---|---|
| Si USPP 8 | 3.5 (MPI) | 3.1 (MPI) | 1.12 |
| Si USPP 64 | 66.1 (MPI) | 52.6 (MPI) | 1.26 |
| Si USPP 216 | 321.3 (MPI) | 247.5 (MPI) | 1.30 |
| Al PAW 4 | 1.8 (MPI) | 1.4 (MPI) | 1.24 |
| Al PAW 32 | 33.8 (MPI) | 25.4 (MPI) | 1.33 |
| Al PAW 108 | 272.9 (MPI) | 215.2 (하이브리드) | 1.27 |
| Si NC 64 | 19.9 (MPI) | 15.6 (하이브리드) | 1.27 |
| Si USPP 64 (Gamma) | 8.9 (MPI) | 5.9 (MPI) | 1.52 |
| Al PAW 32 (k 4³) | 35.5 (MPI) | 26.8 (MPI) | 1.33 |
| Fe PAW 16 (spin) | 53.5 (MPI) | 37.6 (하이브리드) | 1.42 |
| GaAs USPP 64 | 163.5 (MPI) | 118.5 (하이브리드) | 1.38 |
| TiO₂ PAW 72 | 302.9 (MPI) | 220.4 (하이브리드) | 1.37 |
하이브리드 (MPI × OpenMP, pool당 1프로세스)의 계산 요소별 분해
k-point가 1개이거나 40과 공약수가 없는 계는 이 구성이 순수 OpenMP와 같아서 제외했습니다. Al PAW 4는 원본·개선본 모두 MPI 배치 설정 문제로 실행되지 않아 빠졌습니다.
| 계 | SCF 스텝 | 전체 | 고유값 계산 | ㄴ Local potential FFT | ㄴ Nonlocal projector | ㄴ Subspace diagonalization | 밀도 계산 | 포텐셜·PAW | Force + Stress | 초기화 |
|---|---|---|---|---|---|---|---|---|---|---|
| Si USPP 64 | 14/14 | 164 → 54 (3.02) | 101 → 38 (2.69) | 35.9 → 4.1 (8.76) | 26.0 → 24.0 (1.08) | 4.5 → 2.0 (2.28) | 25.7 → 6.2 (4.17) | 12.7 → 3.0 (4.26) | 19.2 → 3.6 (5.39) | 5.1 → 2.8 (1.84) |
| Al PAW 32 | 14/14 | 116 → 28 (4.20) | 58.3 → 17.3 (3.38) | 23.2 → 2.5 (9.19) | 7.4 → 7.1 (1.04) | 3.6 → 2.1 (1.74) | 14.6 → 2.9 (5.01) | 31.5 → 2.9 (10.93) | 7.9 → 2.2 (3.54) | 5.1 → 1.7 (3.04) |
| Al PAW 108 | 21/21 | 655 → 215 (3.04) | 361 → 159 (2.28) | 110 → 15 (7.54) | 117 → 111 (1.05) | 11.8 → 4.4 (2.67) | 80.6 → 23.9 (3.37) | 159 → 15 (10.75) | 40.3 → 7.8 (5.15) | 18.9 → 7.8 (2.41) |
| Si NC 64 | 14/14 | 55.7 → 15.6 (3.57) | 42.6 → 11.7 (3.64) | 29.0 → 3.2 (9.09) | 2.5 → 2.1 (1.17) | 4.5 → 1.9 (2.36) | 8.3 → 1.6 (5.07) | 0.1 → 0.1 (1.50) | 1.6 → 0.5 (3.18) | 2.5 → 1.1 (2.25) |
| Al PAW 32 (k 4³) | 15/15 | 123 → 30 (4.11) | 62.6 → 19.2 (3.26) | 25.4 → 2.8 (9.08) | 8.3 → 8.1 (1.03) | 4.3 → 2.5 (1.76) | 15.6 → 3.1 (4.98) | 33.3 → 3.1 (10.82) | 7.9 → 2.2 (3.52) | 5.1 → 1.7 (3.01) |
| Fe PAW 16 (spin) | 26/26 | 70.4 → 37.6 (1.87) | 36.4 → 20.7 (1.76) | 16.0 → 5.8 (2.78) | 4.8 → 4.7 (1.03) | 4.7 → 2.0 (2.33) | 8.4 → 3.8 (2.24) | 21.6 → 10.2 (2.11) | 1.7 → 0.9 (1.95) | 1.9 → 1.3 (1.55) |
| GaAs USPP 64 | 17/17 | 321 → 119 (2.71) | 224 → 93 (2.42) | 96.2 → 12.9 (7.43) | 40.3 → 37.8 (1.07) | 24.3 → 6.3 (3.85) | 48.4 → 11.1 (4.35) | 18.8 → 3.8 (4.95) | 21.2 → 4.8 (4.37) | 8.2 → 4.5 (1.84) |
| TiO₂ PAW 72 | 39/38 | 694 → 220 (3.15) | 490 → 186 (2.64) | 212 → 19 (11.04) | 71.4 → 66.7 (1.07) | 77.4 → 23.0 (3.37) | 78.5 → 14.8 (5.31) | 103 → 11 (9.56) | 13.5 → 3.1 (4.33) | 8.1 → 3.3 (2.46) |
순수 OpenMP (1 × 40)의 계산 요소별 분해
| 계 | SCF 스텝 | 전체 | 고유값 계산 | ㄴ Local potential FFT | ㄴ Nonlocal projector | ㄴ Subspace diagonalization | 밀도 계산 | 포텐셜·PAW | Force + Stress | 초기화 |
|---|---|---|---|---|---|---|---|---|---|---|
| Si USPP 8 | 10/10 | 22.1 → 6.0 (3.67) | 12.7 → 4.2 (3.03) | 5.4 → 1.1 (4.79) | 0.6 → 0.4 (1.38) | 0.5 → 0.3 (1.63) | 3.8 → 0.6 (6.79) | 1.8 → 0.2 (7.58) | 2.7 → 0.3 (9.41) | 1.0 → 0.6 (1.77) |
| Si USPP 64 | 14/14 | 345 → 84 (4.12) | 218 → 59 (3.69) | 98.6 → 5.1 (19.41) | 37.9 → 35.9 (1.05) | 10.4 → 5.7 (1.82) | 54.7 → 8.9 (6.12) | 23.5 → 3.3 (7.11) | 38.6 → 6.9 (5.62) | 10.2 → 4.3 (2.39) |
| Si USPP 216 | 16/16 | 1036 → 279 (3.71) | 515 → 194 (2.66) | 179 → 12 (15.42) | 162 → 150 (1.08) | 15.8 → 6.6 (2.38) | 189 → 30 (6.22) | 127 → 22 (5.89) | 182 → 16 (11.38) | 26.4 → 13.6 (1.94) |
| Al PAW 4 | 7/7 | 22.9 → 11.0 (2.07) | 13.8 → 8.8 (1.56) | 5.0 → 1.5 (3.40) | 1.0 → 0.7 (1.40) | 0.6 → 0.4 (1.51) | 2.1 → 0.5 (4.12) | 4.5 → 0.8 (5.97) | 1.5 → 0.3 (5.88) | 1.4 → 0.6 (2.25) |
| Al PAW 32 | 14/14 | 241 → 46 (5.25) | 126 → 32 (3.97) | 57.2 → 3.9 (14.52) | 14.9 → 13.4 (1.12) | 9.2 → 6.2 (1.49) | 29.1 → 4.8 (6.12) | 62.3 → 3.3 (18.71) | 16.2 → 2.4 (6.75) | 10.5 → 2.8 (3.78) |
| Al PAW 108 | 18/18 | 1135 → 282 (4.02) | 615 → 211 (2.91) | 223 → 15 (15.08) | 169 → 155 (1.09) | 26.8 → 12.4 (2.16) | 142 → 28 (4.98) | 274 → 14 (19.52) | 80.2 → 15.3 (5.24) | 36.3 → 11.0 (3.31) |
| Si NC 64 | 14/14 | 142 → 26 (5.43) | 111 → 20 (5.52) | 84.8 → 3.9 (21.59) | 4.4 → 3.7 (1.18) | 10.5 → 5.6 (1.86) | 21.4 → 2.5 (8.52) | 0.1 → 0.1 (1.43) | 2.8 → 0.8 (3.37) | 6.3 → 2.0 (3.08) |
| Si USPP 64 (Gamma) | 13/13 | 59.0 → 9.9 (5.96) | 18.7 → 3.8 (4.93) | 8.7 → 0.5 (17.30) | 1.9 → 1.5 (1.25) | 1.4 → 0.6 (2.27) | 13.8 → 1.1 (12.15) | 11.8 → 2.2 (5.29) | 12.7 → 1.2 (10.97) | 1.9 → 0.9 (2.16) |
| Al PAW 32 (k 4³) | 15/15 | 258 → 49 (5.31) | 138 → 34 (4.04) | 63.2 → 4.3 (14.60) | 15.0 → 13.2 (1.13) | 10.7 → 7.2 (1.50) | 31.3 → 4.8 (6.49) | 66.0 → 3.5 (18.66) | 15.9 → 2.4 (6.65) | 10.6 → 2.8 (3.76) |
| Fe PAW 16 (spin) | 27/27 | 416 → 90 (4.61) | 235 → 71 (3.32) | 121 → 8 (15.83) | 12.0 → 12.9 (0.93) | 64.7 → 33.2 (1.95) | 53.7 → 6.3 (8.57) | 114 → 8 (13.68) | 7.1 → 1.0 (6.88) | 8.7 → 2.2 (3.94) |
| GaAs USPP 64 | 20/20 | 768 → 191 (4.02) | 545 → 153 (3.56) | 291 → 17 (17.03) | 66.5 → 61.8 (1.08) | 63.4 → 21.6 (2.93) | 124 → 18 (6.80) | 41.4 → 4.8 (8.54) | 40.8 → 5.7 (7.22) | 16.5 → 6.9 (2.39) |
| TiO₂ PAW 72 | 32/30 | 1241 → 278 (4.47) | 890 → 239 (3.72) | 473 → 19 (25.48) | 95.6 → 83.7 (1.14) | 152 → 59 (2.59) | 140 → 17 (8.02) | 170 → 10 (17.36) | 26.2 → 3.7 (7.05) | 16.8 → 5.0 (3.38) |
논의
최신 수치선형대수 기법 검토
최근 발표된 Davidson·직교화·행렬곱 가속 기법 4가지를 검토했지만, 1단계 조건(CPU, 결과 동일, 출력·옵션 불변)에서 바로 쓸 수 있는 것은 없었습니다.
| 기법 | 보고된 효과 (논문 기준) | 1단계에서 제외한 이유 |
|---|---|---|
| Randomized block Davidson (Gubler et al., 2026) | 큰 희소 문제에서 25%. 전체 SCF에서는 LOBPCG 대비 5–11%이고 sketching의 추가 이득은 제한적 | Davidson 반복 경로가 바뀌어 SCF 경로와 출력이 달라짐. QE 기본 Davidson은 Gram–Schmidt 직교화 대신 Hᶜ·Sᶜ 일반화 고유값 문제를 풀어 비용 구조가 다름 |
| Ozaki scheme DGEMM 에뮬레이션 (Schwarz et al., SCA/HPCAsia 2026) | Blackwell GPU에서 FP64 GEMM 대비 최대 2.3배(GB200), 13.2배(RTX Pro 6000) | GPU Tensor Core 전용. 1단계는 CPU이고, CPU에서 Davidson 행렬곱은 이미 FP64 최대 성능의 45–75%로 돔 |
| Mixed-precision randomized CholeskyQR (Garrison, Chen, Ipsen, 2026) | H100에서 cuSOLVER geqrf 대비 1.8–13.5배 |
GPU·실수 행렬 구현. QE 기본 경로(Davidson)는 이 직교화를 쓰지 않음 |
| Orthogonalization-free projection (Xu et al., 2025) | 저정밀 비직교 기저로 직교화 제거 | 수렴 경로와 기저 처리가 바뀌는 장기 연구 대상 |
GPU를 쓰는 다음 단계에서는 Ozaki scheme과 CholeskyQR이 후보가 됩니다. 다만 논문의 커널 가속률을 QE 전체 가속률로 읽으면 안 됩니다. 실행 시간 중 비율 f인 부분을 s배 빠르게 해도 전체 가속은 아래 값을 넘지 못합니다.
예를 들어 순수 MPI의 TiO₂에서 Davidson 내부 행렬곱(약 21%)을 2배 빠르게 해도 전체는 약 1.12배입니다.
공정한 기준선이 숫자를 바꿨다
초기에는 원본을 OpenMP로만 돌린 것과 비교해 3.28배라는 숫자를 얻었습니다. 하지만 원본 QE 7.6은 OpenMP로만 돌리면 같은 코어 수의 MPI보다 3–11배 느립니다. 원본에 가장 유리한 구성(순수 MPI)을 기준선으로 바꾸자 1차 개선의 이득은 약 1.1배로 줄었고, 이후 작업은 MPI에서도 남는 이득에 집중했습니다. 측정 방식은 측정 전에 기록하고, 원본과 개선본을 번갈아 실행했습니다.
메모리
프로세스당 최대 메모리(40개 중 가장 큰 프로세스)는 원본의 0.65–1.55배입니다. 늘어난 계는 TiO₂(1.55배), Al 256(1.47배), Fe 16·Si NC 64(1.28배), GaAs(1.12배)이고, 줄어든 계는 Si 512(0.65배), Si 216(0.83배) 등입니다. 늘어난 쪽은 Subspace diagonalization을 맡은 대표 프로세스가 부분공간 행렬 전체와 빌린 스레드의 MKL 작업 버퍼를 혼자 들기 때문이고, 줄어든 쪽은 augmentation 전하 계산의 블록화(개선 3번)가 대용량 임시 배열을 없앤 덕분입니다.
측정과 검증의 한계
- 한 종류의 서버(Xeon Gold 6230 × 2, 40코어) 한 대에서만 쟀습니다. 여러 노드에 걸친 실행은 측정하지 않았습니다.
- Si 512와 Al 256은 1회 측정이고, 원본과 같은 시간대에 번갈아 잰 값이 아닙니다.
- Fe PAW의 stress는 원본과 0.14 kbar 달라 절대 허용치(0.05 kbar)를 넘었습니다. 원본 자신도 병렬 구성에 따라 0.11 kbar 흔들리므로, 크기가 큰 stress에는 상대 허용치가 맞을 수 있습니다.
- TiO₂는 계산 순서의 미세한 차이에도 SCF 스텝 수가 바뀝니다(원본 30–43회). 이 계의 총 시간 비교에는 스텝 수 차이가 섞여 있습니다.
- 정확성은 총에너지·force·stress·자화로 판정했고, 고유벡터 잔차 ‖Hψ−εSψ‖와 S-직교성 ‖Ψ†SΨ−I‖는 따로 기록하지 않았습니다.
- Si 512의 포텐셜 계산은 0.91배로 느려졌고, 원인은 분석하지 않았습니다.
남은 과제
- Nonlocal projector 연산: 큰 계에서 전체 시간의 49–62%인데, 결과가 같다는 조건에서 연산량을 줄이는 방법을 찾지 못했습니다. 실공간 projector 같은 근사를 허용하거나 GPU를 쓰는 단계에서 다시 볼 대상입니다.
- GPU: Ozaki scheme과 mixed-precision CholeskyQR은 GPU 단계의 후보입니다.
- 여러 노드: 노드 간 통신이 있는 실행에서 같은 비교가 필요합니다.
출처와 재현 자료
코드와 환경
- 원본: Quantum ESPRESSO 태그
qe-7.6. 개선본은 이 위에 37개 파일, 약 4,400줄을 더하고 130줄을 바꿨습니다. - 빌드(원본·개선본 동일): gfortran/gcc 13.3, Intel MKL 2026.1(BLAS/LAPACK/DFTI), OpenMPI 5.0.8, netlib ScaLAPACK 2.2.2,
-O3 -fopenmp. - 측정 서버: Intel Xeon Gold 6230 × 2(40코어, 187 GB), Rocky Linux 9.7, 다른 작업 없음.
- 정확성 기준(원본 대비): ΔE < 1e-6 Ry, ΔF < 1e-4 Ry/bohr, ΔS < 0.05 kbar, ΔM < 1e-3 μB.
계산 계
- 크기 계열: Si(USPP, PBE) 8·64·216·512원자, Al(PAW, PBE, MV smearing 0.02 Ry) 4·32·108·256원자. k-point 밀도는 크기와 무관하게 비슷하게 맞추고,
conv_thr = 1e-9, force·stress 포함. - 벤치마크 6종: Si 64(NC, LDA), Si 64(USPP, Gamma), Al 32(PAW, k 4³), Fe 16(PAW, spin), GaAs 64(USPP), rutile TiO₂ 72(PAW).
- Pseudopotential: QE pseudopotential library —
Si.pz-vbc,Si.pbe-n-rrkjus_psl.1.0.0,Al.pbe-n-kjpaw_psl.1.0.0,Fe.pbe-spn-kjpaw_psl.1.0.0,Ti.pbe-spn-kjpaw_psl.1.0.0,O.pbe-n-kjpaw_psl.1.0.0,Ga.pbe-dn-rrkjus_psl.1.0.0,As.pbe-n-rrkjus_psl.1.0.0.
참고 문헌
- N. J. Higham, Stability of a method for multiplying complex matrices with three real matrix multiplications, SIAM J. Matrix Anal. Appl. 13 (1992).
- 논의 절의 최신 수치선형대수 논문 4편은 표 안에 링크했습니다.
부록: 실제 계산 입력과 출력
메인 결과(순수 MPI, 40 프로세스)에 쓴 실행의 pw.x 입력과 출력 전문입니다. 각 계마다 3회 측정 중 중앙값 실행을 실었습니다(Si 512·Al 256은 1회). 항목을 누르면 펼쳐집니다. 출력의 맨 끝에 루틴별 타이밍 표가 있습니다.
Si USPP 8 — Si USPP 크기 계열
입력 파일 si008_us.in
&control calculation='scf', prefix='si008_us', outdir='./tmp', pseudo_dir='../pseudo' tprnfor=.true., tstress=.true. / &system ibrav=0, nat=8, ntyp=1 ecutwfc=30, ecutrho=240 / &electrons conv_thr=1d-9 / ATOMIC_SPECIES Si 28.086 Si.pbe-n-rrkjus_psl.1.0.0.UPF CELL_PARAMETERS angstrom 5.43 0 0 0 5.43 0 0 0 5.43 ATOMIC_POSITIONS crystal Si 0.01000000 0.00000000 0.00000000 Si 0.00000000 0.50000000 0.50000000 Si 0.50000000 0.00000000 0.50000000 Si 0.50000000 0.50000000 0.00000000 Si 0.25000000 0.25000000 0.25000000 Si 0.25000000 0.75000000 0.75000000 Si 0.75000000 0.25000000 0.75000000 Si 0.75000000 0.75000000 0.25000000 K_POINTS automatic 4 4 4 0 0 0
원본 QE 7.6 출력 — E = -91.35537670 Ry · SCF 10회 · 3.5 s · |F|max 0.029016
Program PWSCF v.7.6 starts on 20Oct2026 at 4:28:20
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161059 MiB available memory on the printing compute node when the environment starts
Reading input from si008_us.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
R & G space division: proc/nbgrp/npool/nimage = 40
WARNING: too many processors for an effective parallelization!
wavefunctions fft division: task group distribution
#TG x Z-proc = 5 8
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 50 25 7 1692 595 95
Max 51 26 8 1695 599 100
Sum 2017 1005 293 67715 23871 3911
Using Pencil Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 10.2612 a.u.
unit-cell volume = 1080.4286 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 1
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.261213 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file:
/home/mino/fq/pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: fa25574f73a70a4139f2adfbefec430c
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0100000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.0000000 0.5000000 0.5000000 )
3 Si tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 Si tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
5 Si tau( 5) = ( 0.2500000 0.2500000 0.2500000 )
6 Si tau( 6) = ( 0.2500000 0.7500000 0.7500000 )
7 Si tau( 7) = ( 0.7500000 0.2500000 0.7500000 )
8 Si tau( 8) = ( 0.7500000 0.7500000 0.2500000 )
number of k points= 21
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1250000
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.2500000
k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000
k( 12) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 13) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.2500000
k( 14) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
k( 15) = ( 0.2500000 0.0000000 0.5000000), wk = 0.1250000
k( 16) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.1250000
k( 17) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000
k( 19) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0625000
k( 20) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0625000
k( 21) = ( -0.5000000 0.2500000 0.5000000), wk = 0.1250000
Dense grid: 67715 G-vectors FFT dimensions: ( 54, 54, 54)
Smooth grid: 23871 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 8.32 MB
Estimated total dynamical RAM > 333.00 MB
Initial potential from superposition of free atoms
starting charge 31.9955, renormalised to 32.0000
Starting wfcs are 32 randomized atomic wfcs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.25E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -91.34448533 Ry
estimated scf accuracy < 0.21659590 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.77E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -91.35186216 Ry
estimated scf accuracy < 0.01136935 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.55E-05, avg # of iterations = 3.0
total cpu time spent up to now is 1.1 secs
total energy = -91.35504381 Ry
estimated scf accuracy < 0.00041630 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.30E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.4 secs
total energy = -91.35535710 Ry
estimated scf accuracy < 0.00004297 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 4.2
total cpu time spent up to now is 1.7 secs
total energy = -91.35537529 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-09, avg # of iterations = 7.4
total cpu time spent up to now is 2.1 secs
total energy = -91.35537668 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-10, avg # of iterations = 4.2
total cpu time spent up to now is 2.4 secs
total energy = -91.35537670 Ry
estimated scf accuracy < 4.9E-09 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.54E-11, avg # of iterations = 5.0
total cpu time spent up to now is 2.7 secs
total energy = -91.35537670 Ry
estimated scf accuracy < 4.9E-09 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.54E-11, avg # of iterations = 1.6
total cpu time spent up to now is 2.9 secs
total energy = -91.35537670 Ry
estimated scf accuracy < 1.6E-09 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.91E-12, avg # of iterations = 3.0
total cpu time spent up to now is 3.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2969 PWs) bands (ev):
-5.7580 -1.6992 -1.6565 -1.6119 -1.6118 -1.5692 -1.5238 3.3136
3.3482 3.3529 3.3549 3.3572 3.3923 6.1438 6.2077 6.2751
k = 0.0000 0.0000 0.2500 ( 2982 PWs) bands (ev):
-5.4851 -3.3641 -1.6010 -1.5352 -1.5338 -1.4647 0.4602 2.7530
2.7782 2.7980 2.8226 3.6006 3.6014 4.8705 5.4021 5.4072
k = 0.0000 0.0000-0.5000 ( 2946 PWs) bands (ev):
-4.6772 -4.6751 -1.5136 -1.4495 -1.4478 -1.3801 2.3179 2.3408
2.3581 2.3810 2.6922 2.6951 4.3162 4.3166 4.3205 4.3224
k = 0.0000 0.2500 0.2500 ( 3003 PWs) bands (ev):
-5.2158 -3.2006 -3.1458 -1.9921 -1.0643 0.2679 0.2746 1.8836
2.8257 2.8588 3.3812 3.4591 3.4808 3.8058 4.5876 5.9748
k = 0.0000 0.2500-0.5000 ( 3004 PWs) bands (ev):
-4.4333 -4.4244 -2.6595 -2.6200 -0.4048 -0.3209 1.8637 1.9344
1.9814 2.0105 3.4873 3.5011 3.5894 3.6508 4.7377 4.8248
k = 0.0000-0.5000-0.5000 ( 3016 PWs) bands (ev):
-3.7522 -3.7307 -3.6959 -3.6767 0.6766 0.6859 0.7637 0.7757
2.4287 2.4360 2.4731 2.4788 4.7892 4.8671 4.8898 4.9673
k = 0.2500 0.2500 0.2500 ( 2998 PWs) bands (ev):
-4.9566 -3.0922 -3.0194 -3.0171 -0.2144 -0.1539 -0.1221 2.2524
2.6170 2.6667 2.6678 3.9958 4.0038 4.0366 5.4249 5.4962
k = 0.2500 0.2500-0.5000 ( 2992 PWs) bands (ev):
-4.2076 -4.1967 -2.9029 -2.8692 -0.6164 -0.5469 0.8935 0.9484
2.7530 2.7588 4.0186 4.0643 4.3456 4.4029 4.6185 4.6339
k = 0.2500-0.5000-0.5000 ( 3000 PWs) bands (ev):
-3.6281 -3.6025 -3.5647 -3.5413 -0.2211 -0.1890 -0.1566 -0.1220
3.7201 3.7432 3.7462 3.7724 4.8480 4.9287 4.9527 5.0342
k =-0.5000-0.5000-0.5000 ( 3016 PWs) bands (ev):
-3.4790 -3.4468 -3.4046 -3.3743 -0.8215 -0.7735 -0.7563 -0.7063
4.8937 4.9775 4.9949 5.0027 5.0131 5.0203 5.0425 5.1223
k = 0.2500 0.0000 0.0000 ( 2982 PWs) bands (ev):
-5.4855 -3.3627 -1.5811 -1.5353 -1.5337 -1.4885 0.4632 2.7862
2.7887 2.7903 2.7921 3.5724 3.6217 4.8754 5.3594 5.4438
k =-0.5000 0.0000 0.0000 ( 2946 PWs) bands (ev):
-4.7225 -4.6285 -1.4984 -1.4494 -1.4478 -1.3993 2.3459 2.3528
2.3533 2.3605 2.6757 2.7080 4.2294 4.2882 4.3435 4.4024
k = 0.2500 0.0000-0.2500 ( 3003 PWs) bands (ev):
-5.2181 -3.1890 -3.1399 -2.0256 -1.0222 0.2069 0.2766 1.9038
2.8322 2.8500 3.4284 3.4605 3.5297 3.7826 4.5801 5.9174
k = 0.0000 0.2500-0.2500 ( 3003 PWs) bands (ev):
-5.2196 -3.1822 -3.1308 -2.0596 -0.9774 0.2074 0.2167 1.9196
2.8307 2.8624 3.4331 3.5044 3.5785 3.7524 4.5715 5.8579
k = 0.2500 0.0000 0.5000 ( 3004 PWs) bands (ev):
-4.4306 -4.4278 -2.6394 -2.6384 -0.3652 -0.3621 1.8962 1.8977
1.9967 1.9968 3.4765 3.4902 3.6255 3.6400 4.7811 4.7823
k =-0.5000-0.2500 0.0000 ( 3004 PWs) bands (ev):
-4.4746 -4.3817 -2.6780 -2.6013 -0.3730 -0.3568 1.9070 1.9265
1.9700 1.9873 3.4737 3.5065 3.6069 3.6423 4.7639 4.7989
k =-0.5000 0.0000 0.5000 ( 3016 PWs) bands (ev):
-3.7820 -3.7335 -3.6928 -3.6454 0.6845 0.6879 0.7587 0.7665
2.4277 2.4504 2.4559 2.4786 4.8401 4.8747 4.8864 4.9213
k = 0.2500 0.2500-0.2500 ( 2998 PWs) bands (ev):
-4.9610 -3.0605 -3.0588 -2.9863 -0.2316 -0.2014 -0.1402 2.2981
2.6762 2.6769 2.7313 3.9614 3.9972 4.0117 5.4028 5.4738
k =-0.5000-0.2500 0.2500 ( 2992 PWs) bands (ev):
-4.2502 -4.1592 -2.9089 -2.8382 -0.6307 -0.5976 0.9060 0.9711
2.7537 2.8274 4.0202 4.0360 4.3857 4.4074 4.5298 4.6417
k = 0.5000-0.2500-0.2500 ( 2992 PWs) bands (ev):
-4.2431 -4.1517 -2.9353 -2.8650 -0.5655 -0.5340 0.8701 0.9375
2.6830 2.7574 4.0573 4.0765 4.3399 4.3644 4.5968 4.7113
k =-0.5000 0.2500 0.5000 ( 3000 PWs) bands (ev):
-3.6474 -3.6039 -3.5630 -3.5210 -0.2386 -0.1775 -0.1677 -0.1060
3.6768 3.7350 3.7541 3.8071 4.9076 4.9369 4.9511 4.9786
highest occupied level (ev): 6.2751
! total energy = -91.35537670 Ry
estimated scf accuracy < 3.8E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 20.66771055 Ry
hartree contribution = 4.40763429 Ry
xc contribution = -49.23951519 Ry
ewald contribution = -67.19120635 Ry
convergence has been achieved in 10 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02901567 0.00000000 0.00000000
atom 2 type 1 force = -0.00370971 0.00000000 0.00000000
atom 3 type 1 force = 0.00193095 0.00000000 0.00000000
atom 4 type 1 force = 0.00193095 0.00000000 0.00000000
atom 5 type 1 force = 0.00739304 0.00564108 0.00564108
atom 6 type 1 force = 0.00739304 -0.00564108 -0.00564108
atom 7 type 1 force = 0.00703870 -0.00494300 0.00494300
atom 8 type 1 force = 0.00703870 0.00494300 -0.00494300
Total force = 0.036008 Total SCF correction = 0.000007
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 20.52
0.00013699 0.00000000 0.00000000 20.15 0.00 0.00
0.00000000 0.00014079 0.00003704 0.00 20.71 5.45
0.00000000 0.00003704 0.00014079 0.00 5.45 20.71
Writing all to output data dir ./tmp/si008_us.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.15s CPU 0.17s WALL ( 1 calls)
electrons : 2.63s CPU 2.85s WALL ( 1 calls)
forces : 0.03s CPU 0.04s WALL ( 1 calls)
stress : 0.16s CPU 0.17s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.11s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 2.13s CPU 2.31s WALL ( 11 calls)
sum_band : 0.35s CPU 0.39s WALL ( 11 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls)
newd : 0.09s CPU 0.09s WALL ( 11 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.04s WALL ( 525 calls)
cegterg : 2.01s CPU 2.18s WALL ( 231 calls)
Called by *egterg:
cdiaghg : 0.41s CPU 0.45s WALL ( 1016 calls)
h_psi : 1.44s CPU 1.58s WALL ( 1058 calls)
s_psi : 0.05s CPU 0.06s WALL ( 1058 calls)
g_psi : 0.00s CPU 0.00s WALL ( 806 calls)
Called by h_psi:
h_psi:calbec : 0.12s CPU 0.14s WALL ( 1058 calls)
vloc_psi : 1.27s CPU 1.38s WALL ( 1058 calls)
vloc_psi:tg_ : 0.00s CPU 0.00s WALL ( 1058 calls)
add_vuspsi : 0.05s CPU 0.06s WALL ( 1058 calls)
General routines
calbec : 0.19s CPU 0.22s WALL ( 1646 calls)
fft : 0.04s CPU 0.04s WALL ( 167 calls)
ffts : 0.00s CPU 0.00s WALL ( 22 calls)
fftw : 1.35s CPU 1.47s WALL ( 28414 calls)
interpolate : 0.00s CPU 0.00s WALL ( 11 calls)
Parallel routines
fft_scatt_xy : 0.09s CPU 0.10s WALL ( 28603 calls)
fft_scatt_yz : 1.09s CPU 1.18s WALL ( 28603 calls)
fft_scatt_tg : 0.03s CPU 0.03s WALL ( 28414 calls)
PWSCF : 3.21s CPU 3.49s WALL
This run was terminated on: 4:28:23 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
최종 개선본 출력 — E = -91.35537670 Ry · SCF 10회 · 3.1 s · |F|max 0.029016
Program PWSCF v.7.6 starts on 20Oct2026 at 5:46:10
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161326 MiB available memory on the printing compute node when the environment starts
Reading input from si008_us.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
R & G space division: proc/nbgrp/npool/nimage = 40
WARNING: too many processors for an effective parallelization!
wavefunctions fft division: task group distribution
#TG x Z-proc = 5 8
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 50 25 7 1692 595 95
Max 51 26 8 1695 599 100
Sum 2017 1005 293 67715 23871 3911
Using Pencil Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 10.2612 a.u.
unit-cell volume = 1080.4286 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 1
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.261213 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file:
/home/mino/fq/pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: fa25574f73a70a4139f2adfbefec430c
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0100000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.0000000 0.5000000 0.5000000 )
3 Si tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 Si tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
5 Si tau( 5) = ( 0.2500000 0.2500000 0.2500000 )
6 Si tau( 6) = ( 0.2500000 0.7500000 0.7500000 )
7 Si tau( 7) = ( 0.7500000 0.2500000 0.7500000 )
8 Si tau( 8) = ( 0.7500000 0.7500000 0.2500000 )
number of k points= 21
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1250000
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.2500000
k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000
k( 12) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 13) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.2500000
k( 14) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
k( 15) = ( 0.2500000 0.0000000 0.5000000), wk = 0.1250000
k( 16) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.1250000
k( 17) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000
k( 19) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0625000
k( 20) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0625000
k( 21) = ( -0.5000000 0.2500000 0.5000000), wk = 0.1250000
Dense grid: 67715 G-vectors FFT dimensions: ( 54, 54, 54)
Smooth grid: 23871 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 8.32 MB
Estimated total dynamical RAM > 333.00 MB
Initial potential from superposition of free atoms
starting charge 31.9955, renormalised to 32.0000
Starting wfcs are 32 randomized atomic wfcs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.25E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -91.34448533 Ry
estimated scf accuracy < 0.21659590 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.77E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -91.35186216 Ry
estimated scf accuracy < 0.01136935 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.55E-05, avg # of iterations = 3.0
total cpu time spent up to now is 1.0 secs
total energy = -91.35504381 Ry
estimated scf accuracy < 0.00041630 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.30E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.3 secs
total energy = -91.35535710 Ry
estimated scf accuracy < 0.00004297 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 4.2
total cpu time spent up to now is 1.6 secs
total energy = -91.35537529 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-09, avg # of iterations = 7.4
total cpu time spent up to now is 1.9 secs
total energy = -91.35537668 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-10, avg # of iterations = 4.2
total cpu time spent up to now is 2.2 secs
total energy = -91.35537670 Ry
estimated scf accuracy < 4.9E-09 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.54E-11, avg # of iterations = 5.0
total cpu time spent up to now is 2.4 secs
total energy = -91.35537670 Ry
estimated scf accuracy < 4.9E-09 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.54E-11, avg # of iterations = 1.6
total cpu time spent up to now is 2.6 secs
total energy = -91.35537670 Ry
estimated scf accuracy < 1.6E-09 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.91E-12, avg # of iterations = 3.0
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2969 PWs) bands (ev):
-5.7580 -1.6992 -1.6565 -1.6119 -1.6118 -1.5692 -1.5238 3.3136
3.3482 3.3529 3.3549 3.3572 3.3923 6.1438 6.2077 6.2751
k = 0.0000 0.0000 0.2500 ( 2982 PWs) bands (ev):
-5.4851 -3.3641 -1.6010 -1.5352 -1.5338 -1.4647 0.4602 2.7530
2.7782 2.7980 2.8226 3.6006 3.6014 4.8705 5.4021 5.4072
k = 0.0000 0.0000-0.5000 ( 2946 PWs) bands (ev):
-4.6772 -4.6751 -1.5136 -1.4495 -1.4478 -1.3801 2.3179 2.3408
2.3581 2.3810 2.6922 2.6951 4.3162 4.3166 4.3205 4.3224
k = 0.0000 0.2500 0.2500 ( 3003 PWs) bands (ev):
-5.2158 -3.2006 -3.1458 -1.9921 -1.0643 0.2679 0.2746 1.8836
2.8257 2.8588 3.3812 3.4591 3.4808 3.8058 4.5876 5.9748
k = 0.0000 0.2500-0.5000 ( 3004 PWs) bands (ev):
-4.4333 -4.4244 -2.6595 -2.6200 -0.4048 -0.3209 1.8637 1.9344
1.9814 2.0105 3.4873 3.5011 3.5894 3.6508 4.7377 4.8248
k = 0.0000-0.5000-0.5000 ( 3016 PWs) bands (ev):
-3.7522 -3.7307 -3.6959 -3.6767 0.6766 0.6859 0.7637 0.7757
2.4287 2.4360 2.4731 2.4788 4.7892 4.8671 4.8898 4.9673
k = 0.2500 0.2500 0.2500 ( 2998 PWs) bands (ev):
-4.9566 -3.0922 -3.0194 -3.0171 -0.2144 -0.1539 -0.1221 2.2524
2.6170 2.6667 2.6678 3.9958 4.0038 4.0366 5.4249 5.4962
k = 0.2500 0.2500-0.5000 ( 2992 PWs) bands (ev):
-4.2076 -4.1967 -2.9029 -2.8692 -0.6164 -0.5469 0.8935 0.9484
2.7530 2.7588 4.0186 4.0643 4.3456 4.4029 4.6185 4.6339
k = 0.2500-0.5000-0.5000 ( 3000 PWs) bands (ev):
-3.6281 -3.6025 -3.5647 -3.5413 -0.2211 -0.1890 -0.1566 -0.1220
3.7201 3.7432 3.7462 3.7724 4.8480 4.9287 4.9527 5.0342
k =-0.5000-0.5000-0.5000 ( 3016 PWs) bands (ev):
-3.4790 -3.4468 -3.4046 -3.3743 -0.8215 -0.7735 -0.7563 -0.7063
4.8937 4.9775 4.9949 5.0027 5.0131 5.0203 5.0425 5.1223
k = 0.2500 0.0000 0.0000 ( 2982 PWs) bands (ev):
-5.4855 -3.3627 -1.5811 -1.5353 -1.5337 -1.4885 0.4632 2.7862
2.7887 2.7903 2.7921 3.5724 3.6217 4.8754 5.3594 5.4438
k =-0.5000 0.0000 0.0000 ( 2946 PWs) bands (ev):
-4.7225 -4.6285 -1.4984 -1.4494 -1.4478 -1.3993 2.3459 2.3528
2.3533 2.3605 2.6757 2.7080 4.2294 4.2882 4.3435 4.4024
k = 0.2500 0.0000-0.2500 ( 3003 PWs) bands (ev):
-5.2181 -3.1890 -3.1399 -2.0256 -1.0222 0.2069 0.2766 1.9038
2.8322 2.8500 3.4284 3.4605 3.5297 3.7826 4.5801 5.9174
k = 0.0000 0.2500-0.2500 ( 3003 PWs) bands (ev):
-5.2196 -3.1822 -3.1308 -2.0596 -0.9774 0.2074 0.2167 1.9196
2.8307 2.8624 3.4331 3.5044 3.5785 3.7524 4.5715 5.8579
k = 0.2500 0.0000 0.5000 ( 3004 PWs) bands (ev):
-4.4306 -4.4278 -2.6394 -2.6384 -0.3652 -0.3621 1.8962 1.8977
1.9967 1.9968 3.4765 3.4902 3.6255 3.6400 4.7811 4.7823
k =-0.5000-0.2500 0.0000 ( 3004 PWs) bands (ev):
-4.4746 -4.3817 -2.6780 -2.6013 -0.3730 -0.3568 1.9070 1.9265
1.9700 1.9873 3.4737 3.5065 3.6069 3.6423 4.7639 4.7989
k =-0.5000 0.0000 0.5000 ( 3016 PWs) bands (ev):
-3.7820 -3.7335 -3.6928 -3.6454 0.6845 0.6879 0.7587 0.7665
2.4277 2.4504 2.4559 2.4786 4.8401 4.8747 4.8864 4.9213
k = 0.2500 0.2500-0.2500 ( 2998 PWs) bands (ev):
-4.9610 -3.0605 -3.0588 -2.9863 -0.2316 -0.2014 -0.1402 2.2981
2.6762 2.6769 2.7313 3.9614 3.9972 4.0117 5.4028 5.4738
k =-0.5000-0.2500 0.2500 ( 2992 PWs) bands (ev):
-4.2502 -4.1592 -2.9089 -2.8382 -0.6307 -0.5976 0.9060 0.9711
2.7537 2.8274 4.0202 4.0360 4.3857 4.4074 4.5298 4.6417
k = 0.5000-0.2500-0.2500 ( 2992 PWs) bands (ev):
-4.2431 -4.1517 -2.9353 -2.8650 -0.5655 -0.5340 0.8701 0.9375
2.6830 2.7574 4.0573 4.0765 4.3399 4.3644 4.5968 4.7113
k =-0.5000 0.2500 0.5000 ( 3000 PWs) bands (ev):
-3.6474 -3.6039 -3.5630 -3.5210 -0.2386 -0.1775 -0.1677 -0.1060
3.6768 3.7350 3.7541 3.8071 4.9076 4.9369 4.9511 4.9786
highest occupied level (ev): 6.2751
! total energy = -91.35537670 Ry
estimated scf accuracy < 3.8E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 20.66771055 Ry
hartree contribution = 4.40763429 Ry
xc contribution = -49.23951519 Ry
ewald contribution = -67.19120635 Ry
convergence has been achieved in 10 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02901567 0.00000000 0.00000000
atom 2 type 1 force = -0.00370971 0.00000000 0.00000000
atom 3 type 1 force = 0.00193095 0.00000000 0.00000000
atom 4 type 1 force = 0.00193095 0.00000000 0.00000000
atom 5 type 1 force = 0.00739304 0.00564108 0.00564108
atom 6 type 1 force = 0.00739304 -0.00564108 -0.00564108
atom 7 type 1 force = 0.00703870 -0.00494300 0.00494300
atom 8 type 1 force = 0.00703870 0.00494300 -0.00494300
Total force = 0.036008 Total SCF correction = 0.000007
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 20.52
0.00013699 0.00000000 0.00000000 20.15 0.00 0.00
0.00000000 0.00014079 0.00003704 0.00 20.71 5.45
0.00000000 0.00003704 0.00014079 0.00 5.45 20.71
Writing all to output data dir ./tmp/si008_us.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.13s CPU 0.15s WALL ( 1 calls)
electrons : 2.35s CPU 2.55s WALL ( 1 calls)
forces : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.11s CPU 0.11s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.09s CPU 0.11s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 1.92s CPU 2.09s WALL ( 11 calls)
sum_band : 0.33s CPU 0.36s WALL ( 11 calls)
v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls)
newd : 0.04s CPU 0.05s WALL ( 11 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.08s WALL ( 525 calls)
cegterg : 1.83s CPU 1.99s WALL ( 231 calls)
Called by *egterg:
cdiaghg : 0.25s CPU 0.27s WALL ( 1016 calls)
h_psi : 1.44s CPU 1.57s WALL ( 1058 calls)
s_psi : 0.05s CPU 0.05s WALL ( 1058 calls)
g_psi : 0.00s CPU 0.01s WALL ( 806 calls)
Called by h_psi:
h_psi:calbec : 0.12s CPU 0.14s WALL ( 1058 calls)
vloc_psi : 1.26s CPU 1.37s WALL ( 1058 calls)
vloc_psi:tg_ : 0.00s CPU 0.00s WALL ( 1058 calls)
add_vuspsi : 0.05s CPU 0.06s WALL ( 1058 calls)
General routines
calbec : 0.16s CPU 0.18s WALL ( 1331 calls)
fft : 0.04s CPU 0.04s WALL ( 167 calls)
ffts : 0.00s CPU 0.00s WALL ( 22 calls)
fftw : 1.34s CPU 1.46s WALL ( 28414 calls)
interpolate : 0.00s CPU 0.00s WALL ( 11 calls)
Parallel routines
fft_scatt_xy : 0.09s CPU 0.10s WALL ( 28603 calls)
fft_scatt_yz : 1.08s CPU 1.18s WALL ( 28603 calls)
fft_scatt_tg : 0.03s CPU 0.03s WALL ( 28414 calls)
PWSCF : 2.85s CPU 3.11s WALL
This run was terminated on: 5:46:13 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Si USPP 64 — Si USPP 크기 계열
입력 파일 si064_us.in
&control calculation='scf', prefix='si064_us', outdir='./tmp', pseudo_dir='../pseudo' tprnfor=.true., tstress=.true. / &system ibrav=0, nat=64, ntyp=1 ecutwfc=30, ecutrho=240 / &electrons conv_thr=1d-9 / ATOMIC_SPECIES Si 28.086 Si.pbe-n-rrkjus_psl.1.0.0.UPF CELL_PARAMETERS angstrom 10.86 0 0 0 10.86 0 0 0 10.86 ATOMIC_POSITIONS crystal Si 0.00500000 0.00000000 0.00000000 Si 0.00000000 0.25000000 0.25000000 Si 0.25000000 0.00000000 0.25000000 Si 0.25000000 0.25000000 0.00000000 Si 0.12500000 0.12500000 0.12500000 Si 0.12500000 0.37500000 0.37500000 Si 0.37500000 0.12500000 0.37500000 Si 0.37500000 0.37500000 0.12500000 Si 0.00000000 0.00000000 0.50000000 Si 0.00000000 0.25000000 0.75000000 Si 0.25000000 0.00000000 0.75000000 Si 0.25000000 0.25000000 0.50000000 Si 0.12500000 0.12500000 0.62500000 Si 0.12500000 0.37500000 0.87500000 Si 0.37500000 0.12500000 0.87500000 Si 0.37500000 0.37500000 0.62500000 Si 0.00000000 0.50000000 0.00000000 Si 0.00000000 0.75000000 0.25000000 Si 0.25000000 0.50000000 0.25000000 Si 0.25000000 0.75000000 0.00000000 Si 0.12500000 0.62500000 0.12500000 Si 0.12500000 0.87500000 0.37500000 Si 0.37500000 0.62500000 0.37500000 Si 0.37500000 0.87500000 0.12500000 Si 0.00000000 0.50000000 0.50000000 Si 0.00000000 0.75000000 0.75000000 Si 0.25000000 0.50000000 0.75000000 Si 0.25000000 0.75000000 0.50000000 Si 0.12500000 0.62500000 0.62500000 Si 0.12500000 0.87500000 0.87500000 Si 0.37500000 0.62500000 0.87500000 Si 0.37500000 0.87500000 0.62500000 Si 0.50000000 0.00000000 0.00000000 Si 0.50000000 0.25000000 0.25000000 Si 0.75000000 0.00000000 0.25000000 Si 0.75000000 0.25000000 0.00000000 Si 0.62500000 0.12500000 0.12500000 Si 0.62500000 0.37500000 0.37500000 Si 0.87500000 0.12500000 0.37500000 Si 0.87500000 0.37500000 0.12500000 Si 0.50000000 0.00000000 0.50000000 Si 0.50000000 0.25000000 0.75000000 Si 0.75000000 0.00000000 0.75000000 Si 0.75000000 0.25000000 0.50000000 Si 0.62500000 0.12500000 0.62500000 Si 0.62500000 0.37500000 0.87500000 Si 0.87500000 0.12500000 0.87500000 Si 0.87500000 0.37500000 0.62500000 Si 0.50000000 0.50000000 0.00000000 Si 0.50000000 0.75000000 0.25000000 Si 0.75000000 0.50000000 0.25000000 Si 0.75000000 0.75000000 0.00000000 Si 0.62500000 0.62500000 0.12500000 Si 0.62500000 0.87500000 0.37500000 Si 0.87500000 0.62500000 0.37500000 Si 0.87500000 0.87500000 0.12500000 Si 0.50000000 0.50000000 0.50000000 Si 0.50000000 0.75000000 0.75000000 Si 0.75000000 0.50000000 0.75000000 Si 0.75000000 0.75000000 0.50000000 Si 0.62500000 0.62500000 0.62500000 Si 0.62500000 0.87500000 0.87500000 Si 0.87500000 0.62500000 0.87500000 Si 0.87500000 0.87500000 0.62500000 K_POINTS automatic 2 2 2 0 0 0
원본 QE 7.6 출력 — E = -730.85347668 Ry · SCF 14회 · 66.1 s · |F|max 0.028481
Program PWSCF v.7.6 starts on 20Oct2026 at 5:46:17
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161052 MiB available memory on the printing compute node when the environment starts
Reading input from si064_us.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 402 200 55 27118 9586 1379
Max 403 202 56 27122 9589 1382
Sum 8045 4017 1101 542393 191735 27609
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 20.5224 a.u.
unit-cell volume = 8643.4292 (a.u.)^3
number of atoms/cell = 64
number of atomic types = 1
number of electrons = 256.00
number of Kohn-Sham states= 128
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 20.522426 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file:
/home/mino/fq/pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: fa25574f73a70a4139f2adfbefec430c
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0050000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.0000000 0.2500000 0.2500000 )
3 Si tau( 3) = ( 0.2500000 0.0000000 0.2500000 )
4 Si tau( 4) = ( 0.2500000 0.2500000 0.0000000 )
5 Si tau( 5) = ( 0.1250000 0.1250000 0.1250000 )
6 Si tau( 6) = ( 0.1250000 0.3750000 0.3750000 )
7 Si tau( 7) = ( 0.3750000 0.1250000 0.3750000 )
8 Si tau( 8) = ( 0.3750000 0.3750000 0.1250000 )
9 Si tau( 9) = ( 0.0000000 0.0000000 0.5000000 )
10 Si tau( 10) = ( 0.0000000 0.2500000 0.7500000 )
11 Si tau( 11) = ( 0.2500000 0.0000000 0.7500000 )
12 Si tau( 12) = ( 0.2500000 0.2500000 0.5000000 )
13 Si tau( 13) = ( 0.1250000 0.1250000 0.6250000 )
14 Si tau( 14) = ( 0.1250000 0.3750000 0.8750000 )
15 Si tau( 15) = ( 0.3750000 0.1250000 0.8750000 )
16 Si tau( 16) = ( 0.3750000 0.3750000 0.6250000 )
17 Si tau( 17) = ( 0.0000000 0.5000000 0.0000000 )
18 Si tau( 18) = ( 0.0000000 0.7500000 0.2500000 )
19 Si tau( 19) = ( 0.2500000 0.5000000 0.2500000 )
20 Si tau( 20) = ( 0.2500000 0.7500000 0.0000000 )
21 Si tau( 21) = ( 0.1250000 0.6250000 0.1250000 )
22 Si tau( 22) = ( 0.1250000 0.8750000 0.3750000 )
23 Si tau( 23) = ( 0.3750000 0.6250000 0.3750000 )
24 Si tau( 24) = ( 0.3750000 0.8750000 0.1250000 )
25 Si tau( 25) = ( 0.0000000 0.5000000 0.5000000 )
26 Si tau( 26) = ( 0.0000000 0.7500000 0.7500000 )
27 Si tau( 27) = ( 0.2500000 0.5000000 0.7500000 )
28 Si tau( 28) = ( 0.2500000 0.7500000 0.5000000 )
29 Si tau( 29) = ( 0.1250000 0.6250000 0.6250000 )
30 Si tau( 30) = ( 0.1250000 0.8750000 0.8750000 )
31 Si tau( 31) = ( 0.3750000 0.6250000 0.8750000 )
32 Si tau( 32) = ( 0.3750000 0.8750000 0.6250000 )
33 Si tau( 33) = ( 0.5000000 0.0000000 0.0000000 )
34 Si tau( 34) = ( 0.5000000 0.2500000 0.2500000 )
35 Si tau( 35) = ( 0.7500000 0.0000000 0.2500000 )
36 Si tau( 36) = ( 0.7500000 0.2500000 0.0000000 )
37 Si tau( 37) = ( 0.6250000 0.1250000 0.1250000 )
38 Si tau( 38) = ( 0.6250000 0.3750000 0.3750000 )
39 Si tau( 39) = ( 0.8750000 0.1250000 0.3750000 )
40 Si tau( 40) = ( 0.8750000 0.3750000 0.1250000 )
41 Si tau( 41) = ( 0.5000000 0.0000000 0.5000000 )
42 Si tau( 42) = ( 0.5000000 0.2500000 0.7500000 )
43 Si tau( 43) = ( 0.7500000 0.0000000 0.7500000 )
44 Si tau( 44) = ( 0.7500000 0.2500000 0.5000000 )
45 Si tau( 45) = ( 0.6250000 0.1250000 0.6250000 )
46 Si tau( 46) = ( 0.6250000 0.3750000 0.8750000 )
47 Si tau( 47) = ( 0.8750000 0.1250000 0.8750000 )
48 Si tau( 48) = ( 0.8750000 0.3750000 0.6250000 )
49 Si tau( 49) = ( 0.5000000 0.5000000 0.0000000 )
50 Si tau( 50) = ( 0.5000000 0.7500000 0.2500000 )
51 Si tau( 51) = ( 0.7500000 0.5000000 0.2500000 )
52 Si tau( 52) = ( 0.7500000 0.7500000 0.0000000 )
53 Si tau( 53) = ( 0.6250000 0.6250000 0.1250000 )
54 Si tau( 54) = ( 0.6250000 0.8750000 0.3750000 )
55 Si tau( 55) = ( 0.8750000 0.6250000 0.3750000 )
56 Si tau( 56) = ( 0.8750000 0.8750000 0.1250000 )
57 Si tau( 57) = ( 0.5000000 0.5000000 0.5000000 )
58 Si tau( 58) = ( 0.5000000 0.7500000 0.7500000 )
59 Si tau( 59) = ( 0.7500000 0.5000000 0.7500000 )
60 Si tau( 60) = ( 0.7500000 0.7500000 0.5000000 )
61 Si tau( 61) = ( 0.6250000 0.6250000 0.6250000 )
62 Si tau( 62) = ( 0.6250000 0.8750000 0.8750000 )
63 Si tau( 63) = ( 0.8750000 0.6250000 0.8750000 )
64 Si tau( 64) = ( 0.8750000 0.8750000 0.6250000 )
number of k points= 6
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000
k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000
k( 6) = ( -0.5000000 0.0000000 0.5000000), wk = 0.5000000
Dense grid: 542393 G-vectors FFT dimensions: ( 108, 108, 108)
Smooth grid: 191735 G-vectors FFT dimensions: ( 72, 72, 72)
Estimated max dynamical RAM per process > 125.89 MB
Estimated total dynamical RAM > 4.79 GB
Initial potential from superposition of free atoms
starting charge 255.9642, renormalised to 256.0000
Starting wfcs are 256 randomized atomic wfcs
total cpu time spent up to now is 2.1 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.25E-04, avg # of iterations = 2.0
total cpu time spent up to now is 8.1 secs
total energy = -730.76745758 Ry
estimated scf accuracy < 1.73257293 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.77E-04, avg # of iterations = 1.0
total cpu time spent up to now is 10.6 secs
total energy = -730.82643688 Ry
estimated scf accuracy < 0.09061449 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.54E-05, avg # of iterations = 2.8
total cpu time spent up to now is 14.3 secs
total energy = -730.85087360 Ry
estimated scf accuracy < 0.00317565 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-06, avg # of iterations = 5.0
total cpu time spent up to now is 19.1 secs
total energy = -730.85332192 Ry
estimated scf accuracy < 0.00037704 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-07, avg # of iterations = 4.3
total cpu time spent up to now is 23.3 secs
total energy = -730.85345824 Ry
estimated scf accuracy < 0.00004316 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.69E-08, avg # of iterations = 6.0
total cpu time spent up to now is 27.8 secs
total energy = -730.85347454 Ry
estimated scf accuracy < 0.00001172 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.58E-09, avg # of iterations = 4.0
total cpu time spent up to now is 31.3 secs
total energy = -730.85347597 Ry
estimated scf accuracy < 0.00000259 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-09, avg # of iterations = 4.2
total cpu time spent up to now is 35.0 secs
total energy = -730.85347659 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.02E-11, avg # of iterations = 6.8
total cpu time spent up to now is 40.4 secs
total energy = -730.85347669 Ry
estimated scf accuracy < 0.00000052 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.02E-11, avg # of iterations = 2.0
total cpu time spent up to now is 43.4 secs
total energy = -730.85347666 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.02E-11, avg # of iterations = 2.0
total cpu time spent up to now is 46.4 secs
total energy = -730.85347667 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.97E-12, avg # of iterations = 5.8
total cpu time spent up to now is 51.0 secs
total energy = -730.85347668 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.59E-12, avg # of iterations = 2.0
total cpu time spent up to now is 53.8 secs
total energy = -730.85347668 Ry
estimated scf accuracy < 5.7E-09 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.23E-12, avg # of iterations = 4.0
total cpu time spent up to now is 57.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 23871 PWs) bands (ev):
-5.7565 -4.6849 -4.6771 -4.6743 -4.6742 -4.6716 -4.6649 -3.7351
-3.7198 -3.7137 -3.7128 -3.7125 -3.7124 -3.7121 -3.7121 -3.7118
-3.7110 -3.7052 -3.6912 -3.4307 -3.4271 -3.4219 -3.4176 -1.6238
-1.6174 -1.6113 -1.6113 -1.6064 -1.6017 -1.4671 -1.4593 -1.4493
-1.4482 -1.4477 -1.4473 -1.4473 -1.4468 -1.4464 -1.4453 -1.4354
-1.4249 -0.7716 -0.7658 -0.7636 -0.7572 0.7096 0.7103 0.7243
0.7249 0.7250 0.7257 0.7258 0.7264 0.7264 0.7272 0.7404
0.7426 2.3389 2.3485 2.3501 2.3512 2.3524 2.3531 2.3531
2.3538 2.3551 2.3554 2.3564 2.3640 2.4443 2.4448 2.4466
2.4525 2.4532 2.4532 2.4534 2.4535 2.4542 2.4605 2.4624
2.4641 2.6799 2.6857 2.6901 2.6901 2.6965 2.7011 3.3489
3.3531 3.3537 3.3541 3.3542 3.3587 4.2980 4.3119 4.3156
4.3160 4.3166 4.3167 4.3167 4.3172 4.3174 4.3180 4.3214
4.3342 4.8593 4.8707 4.8766 4.8776 4.8784 4.8789 4.8795
4.8800 4.8809 4.8816 4.8883 4.8968 4.9964 5.0049 5.0068
5.0078 5.0091 5.0100 5.0132 5.0254 6.2009 6.2090 6.2174
k = 0.0000 0.0000-0.5000 ( 23980 PWs) bands (ev):
-5.4837 -5.4834 -4.4436 -4.4303 -4.4284 -4.4273 -4.4263 -4.4252
-4.4235 -4.4115 -3.5978 -3.5872 -3.5834 -3.5833 -3.5818 -3.5817
-3.5783 -3.5680 -3.3616 -3.3616 -2.6499 -2.6454 -2.6396 -2.6387
-2.6384 -2.6375 -2.6321 -2.6276 -1.5499 -1.5338 -1.5334 -1.5333
-1.5333 -1.5332 -1.5330 -1.5162 -0.3776 -0.3729 -0.3637 -0.3635
-0.3628 -0.3626 -0.3544 -0.3499 -0.1843 -0.1780 -0.1729 -0.1727
-0.1718 -0.1716 -0.1662 -0.1582 0.4609 0.4610 1.9057 1.9074
1.9160 1.9162 1.9173 1.9180 1.9243 1.9264 1.9716 1.9763
1.9772 1.9778 1.9798 1.9802 1.9812 1.9882 2.7830 2.7841
2.7889 2.7893 2.7893 2.7895 2.7940 2.7954 3.4869 3.4892
3.4908 3.4931 3.4938 3.4941 3.4967 3.4989 3.5973 3.5992
3.5995 3.5996 3.6156 3.6166 3.6217 3.6217 3.6232 3.6234
3.6289 3.6303 3.7349 3.7398 3.7443 3.7451 3.7454 3.7460
3.7518 3.7584 4.7629 4.7737 4.7785 4.7786 4.7802 4.7804
4.7849 4.7927 4.8729 4.8745 4.9335 4.9410 4.9414 4.9414
4.9416 4.9416 4.9485 4.9509 5.4009 5.4009 5.4013 5.4021
k = 0.0000-0.5000-0.5000 ( 23980 PWs) bands (ev):
-5.2182 -5.2173 -5.2146 -5.2145 -4.2197 -4.2025 -4.2005 -4.1997
-4.1995 -4.1987 -4.1968 -4.1808 -3.1695 -3.1692 -3.1644 -3.1630
-3.1628 -3.1615 -3.1577 -3.1571 -2.8944 -2.8931 -2.8871 -2.8858
-2.8856 -2.8842 -2.8782 -2.8773 -2.0355 -2.0273 -2.0229 -2.0141
-1.0297 -1.0235 -1.0190 -1.0125 -0.5955 -0.5892 -0.5824 -0.5816
-0.5809 -0.5801 -0.5737 -0.5668 0.2288 0.2310 0.2409 0.2412
0.2425 0.2429 0.2532 0.2544 0.9109 0.9139 0.9194 0.9205
0.9216 0.9226 0.9280 0.9319 1.8990 1.9035 1.9039 1.9084
2.7450 2.7477 2.7541 2.7544 2.7583 2.7586 2.7636 2.7667
2.8395 2.8404 2.8421 2.8426 2.8452 2.8459 2.8476 2.8499
3.4362 3.4387 3.4449 3.4463 3.4475 3.4491 3.4547 3.4548
3.5155 3.5205 3.5268 3.5330 3.7733 3.7800 3.7822 3.7887
4.0415 4.0441 4.0465 4.0469 4.0482 4.0486 4.0516 4.0543
4.3670 4.3680 4.3715 4.3724 4.3740 4.3744 4.3783 4.3804
4.5759 4.5783 4.5793 4.5803 4.5978 4.6164 4.6183 4.6196
4.6207 4.6220 4.6243 4.6443 5.9000 5.9141 5.9168 5.9320
k =-0.5000-0.5000-0.5000 ( 23984 PWs) bands (ev):
-4.9698 -4.9597 -4.9576 -4.9569 -4.9562 -4.9555 -4.9535 -4.9446
-3.0823 -3.0558 -3.0422 -3.0411 -3.0398 -3.0394 -3.0392 -3.0386
-3.0384 -3.0382 -3.0381 -3.0379 -3.0379 -3.0377 -3.0375 -3.0373
-3.0372 -3.0366 -3.0364 -3.0360 -3.0348 -3.0337 -3.0209 -2.9947
-0.2163 -0.2030 -0.1809 -0.1804 -0.1794 -0.1786 -0.1782 -0.1780
-0.1779 -0.1778 -0.1775 -0.1772 -0.1769 -0.1766 -0.1763 -0.1761
-0.1760 -0.1759 -0.1755 -0.1746 -0.1737 -0.1733 -0.1521 -0.1366
2.2677 2.2715 2.2761 2.2786 2.2799 2.2820 2.2863 2.2890
2.6474 2.6534 2.6633 2.6687 2.6691 2.6701 2.6703 2.6704
2.6707 2.6714 2.6716 2.6717 2.6722 2.6723 2.6725 2.6732
2.6735 2.6738 2.6739 2.6750 2.6751 2.6809 2.6910 2.6975
3.9725 3.9882 3.9970 3.9975 3.9975 3.9996 3.9998 4.0005
4.0007 4.0007 4.0011 4.0011 4.0017 4.0017 4.0021 4.0022
4.0023 4.0029 4.0031 4.0050 4.0054 4.0056 4.0160 4.0304
5.4143 5.4436 5.4446 5.4455 5.4463 5.4474 5.4475 5.4477
5.4480 5.4482 5.4487 5.4494 5.4501 5.4509 5.4528 5.4835
k =-0.5000 0.0000 0.0000 ( 23980 PWs) bands (ev):
-5.4873 -5.4798 -4.4384 -4.4333 -4.4275 -4.4269 -4.4266 -4.4260
-4.4205 -4.4167 -3.5950 -3.5883 -3.5833 -3.5827 -3.5823 -3.5817
-3.5772 -3.5723 -3.3673 -3.3548 -2.6575 -2.6445 -2.6401 -2.6391
-2.6379 -2.6371 -2.6328 -2.6192 -1.5456 -1.5347 -1.5345 -1.5336
-1.5330 -1.5325 -1.5320 -1.5218 -0.3762 -0.3713 -0.3650 -0.3640
-0.3622 -0.3613 -0.3559 -0.3515 -0.1842 -0.1789 -0.1751 -0.1723
-0.1722 -0.1695 -0.1652 -0.1578 0.4574 0.4652 1.8996 1.9088
1.9162 1.9168 1.9172 1.9176 1.9219 1.9297 1.9703 1.9749
1.9766 1.9774 1.9801 1.9803 1.9848 1.9896 2.7861 2.7866
2.7866 2.7893 2.7896 2.7919 2.7919 2.7928 3.4789 3.4893
3.4894 3.4927 3.4940 3.4958 3.4968 3.5046 3.5904 3.5974
3.6012 3.6058 3.6137 3.6175 3.6210 3.6215 3.6234 3.6241
3.6320 3.6321 3.7401 3.7416 3.7418 3.7447 3.7457 3.7493
3.7501 3.7525 4.7736 4.7750 4.7780 4.7792 4.7796 4.7810
4.7841 4.7849 4.8744 4.8749 4.9184 4.9377 4.9410 4.9414
4.9416 4.9419 4.9451 4.9649 5.3888 5.3982 5.4035 5.4154
k =-0.5000 0.0000 0.5000 ( 23980 PWs) bands (ev):
-5.2228 -5.2169 -5.2150 -5.2098 -4.2102 -4.2032 -4.2004 -4.2003
-4.1989 -4.1988 -4.1963 -4.1904 -3.1817 -3.1671 -3.1636 -3.1633
-3.1625 -3.1623 -3.1591 -3.1464 -2.8999 -2.8904 -2.8864 -2.8860
-2.8854 -2.8850 -2.8812 -2.8696 -2.0300 -2.0283 -2.0220 -2.0201
-1.0260 -1.0252 -1.0177 -1.0172 -0.5952 -0.5861 -0.5816 -0.5815
-0.5810 -0.5808 -0.5763 -0.5667 0.2295 0.2346 0.2414 0.2419
0.2419 0.2424 0.2486 0.2550 0.9107 0.9120 0.9188 0.9206
0.9215 0.9231 0.9300 0.9321 1.9012 1.9033 1.9044 1.9064
2.7490 2.7523 2.7544 2.7555 2.7565 2.7573 2.7598 2.7630
2.8383 2.8394 2.8428 2.8432 2.8445 2.8450 2.8494 2.8502
3.4410 3.4430 3.4462 3.4468 3.4473 3.4478 3.4498 3.4529
3.5208 3.5213 3.5254 3.5257 3.7770 3.7810 3.7811 3.7853
4.0371 4.0421 4.0471 4.0471 4.0479 4.0480 4.0531 4.0574
4.3597 4.3681 4.3711 4.3730 4.3732 4.3751 4.3784 4.3858
4.5740 4.5774 4.5788 4.5796 4.6152 4.6189 4.6201 4.6201
4.6203 4.6213 4.6264 4.6291 5.9132 5.9147 5.9169 5.9183
highest occupied level (ev): 6.2174
! total energy = -730.85347668 Ry
estimated scf accuracy < 2.7E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 165.37476818 Ry
hartree contribution = 35.24717090 Ry
xc contribution = -393.91435649 Ry
ewald contribution = -537.56105928 Ry
convergence has been achieved in 14 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02848118 0.00000000 0.00000000
atom 2 type 1 force = -0.00092597 -0.00021373 -0.00021373
atom 3 type 1 force = 0.00042294 0.00021284 0.00041658
atom 4 type 1 force = 0.00042294 0.00041658 0.00021284
atom 5 type 1 force = 0.00712077 0.00521748 0.00521748
atom 6 type 1 force = 0.00044972 -0.00005373 -0.00005373
atom 7 type 1 force = 0.00004974 -0.00005614 0.00004418
atom 8 type 1 force = 0.00004974 0.00004418 -0.00005614
atom 9 type 1 force = 0.00009946 0.00000000 0.00000000
atom 10 type 1 force = -0.00091395 0.00019848 -0.00019848
atom 11 type 1 force = 0.00042294 -0.00021284 -0.00041658
atom 12 type 1 force = 0.00006947 -0.00012667 0.00001606
atom 13 type 1 force = -0.00011040 0.00008397 0.00006962
atom 14 type 1 force = -0.00011040 -0.00006962 -0.00008397
atom 15 type 1 force = -0.00001283 -0.00006611 0.00006611
atom 16 type 1 force = -0.00003597 0.00005451 -0.00005451
atom 17 type 1 force = 0.00009946 0.00000000 0.00000000
atom 18 type 1 force = -0.00091395 -0.00019848 0.00019848
atom 19 type 1 force = 0.00006947 0.00001606 -0.00012667
atom 20 type 1 force = 0.00042294 -0.00041658 -0.00021284
atom 21 type 1 force = -0.00011040 0.00006962 0.00008397
atom 22 type 1 force = -0.00011040 -0.00008397 -0.00006962
atom 23 type 1 force = -0.00003597 -0.00005451 0.00005451
atom 24 type 1 force = -0.00001283 0.00006611 -0.00006611
atom 25 type 1 force = -0.00083323 0.00000000 0.00000000
atom 26 type 1 force = -0.00092597 0.00021373 0.00021373
atom 27 type 1 force = 0.00006947 -0.00001606 0.00012667
atom 28 type 1 force = 0.00006947 0.00012667 -0.00001606
atom 29 type 1 force = 0.00044972 0.00005373 0.00005373
atom 30 type 1 force = 0.00712077 -0.00521748 -0.00521748
atom 31 type 1 force = 0.00004974 -0.00004418 0.00005614
atom 32 type 1 force = 0.00004974 0.00005614 -0.00004418
atom 33 type 1 force = 0.00003438 0.00000000 0.00000000
atom 34 type 1 force = -0.00000870 -0.00001551 -0.00001551
atom 35 type 1 force = 0.00040428 0.00019996 -0.00040163
atom 36 type 1 force = 0.00040428 -0.00040163 0.00019996
atom 37 type 1 force = -0.00001339 0.00006767 0.00006767
atom 38 type 1 force = -0.00003648 -0.00005562 -0.00005562
atom 39 type 1 force = -0.00010484 -0.00008829 0.00006457
atom 40 type 1 force = -0.00010484 0.00006457 -0.00008829
atom 41 type 1 force = 0.00000462 0.00000000 0.00000000
atom 42 type 1 force = -0.00000549 0.00001620 -0.00001620
atom 43 type 1 force = 0.00040428 -0.00019996 0.00040163
atom 44 type 1 force = 0.00006901 0.00012871 0.00001610
atom 45 type 1 force = 0.00004368 0.00005020 0.00003993
atom 46 type 1 force = 0.00004368 -0.00003993 -0.00005020
atom 47 type 1 force = 0.00676903 -0.00452187 0.00452187
atom 48 type 1 force = 0.00043940 0.00005218 -0.00005218
atom 49 type 1 force = 0.00000462 0.00000000 0.00000000
atom 50 type 1 force = -0.00000549 -0.00001620 0.00001620
atom 51 type 1 force = 0.00006901 0.00001610 0.00012871
atom 52 type 1 force = 0.00040428 0.00040163 -0.00019996
atom 53 type 1 force = 0.00004368 0.00003993 0.00005020
atom 54 type 1 force = 0.00004368 -0.00005020 -0.00003993
atom 55 type 1 force = 0.00043940 -0.00005218 0.00005218
atom 56 type 1 force = 0.00676903 0.00452187 -0.00452187
atom 57 type 1 force = 0.00004413 0.00000000 0.00000000
atom 58 type 1 force = -0.00000870 0.00001551 0.00001551
atom 59 type 1 force = 0.00006901 -0.00001610 -0.00012871
atom 60 type 1 force = 0.00006901 -0.00012871 -0.00001610
atom 61 type 1 force = -0.00003648 0.00005562 0.00005562
atom 62 type 1 force = -0.00001339 -0.00006767 -0.00006767
atom 63 type 1 force = -0.00010484 -0.00006457 0.00008829
atom 64 type 1 force = -0.00010484 0.00008829 -0.00006457
Total force = 0.034694 Total SCF correction = 0.000030
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 20.26
0.00013741 0.00000000 0.00000000 20.21 0.00 0.00
0.00000000 0.00013786 0.00000463 0.00 20.28 0.68
0.00000000 0.00000463 0.00013786 0.00 0.68 20.28
Writing all to output data dir ./tmp/si064_us.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 1.83s CPU 1.96s WALL ( 1 calls)
electrons : 53.81s CPU 55.27s WALL ( 1 calls)
forces : 1.43s CPU 1.51s WALL ( 1 calls)
stress : 6.80s CPU 6.96s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.48s CPU 1.55s WALL ( 1 calls)
potinit : 0.06s CPU 0.08s WALL ( 1 calls)
hinit0 : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 44.82s CPU 45.53s WALL ( 15 calls)
sum_band : 6.81s CPU 7.28s WALL ( 15 calls)
v_of_rho : 0.87s CPU 0.92s WALL ( 15 calls)
newd : 1.17s CPU 1.43s WALL ( 15 calls)
mix_rho : 0.14s CPU 0.14s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 3.56s CPU 3.63s WALL ( 99 calls)
cegterg : 39.76s CPU 40.41s WALL ( 45 calls)
Called by *egterg:
cdiaghg : 4.89s CPU 4.92s WALL ( 207 calls)
h_psi : 21.14s CPU 21.55s WALL ( 213 calls)
s_psi : 7.32s CPU 7.39s WALL ( 213 calls)
g_psi : 0.10s CPU 0.11s WALL ( 165 calls)
Called by h_psi:
h_psi:calbec : 7.26s CPU 7.49s WALL ( 213 calls)
vloc_psi : 6.58s CPU 6.70s WALL ( 213 calls)
add_vuspsi : 7.02s CPU 7.08s WALL ( 213 calls)
General routines
calbec : 12.10s CPU 12.51s WALL ( 309 calls)
fft : 0.31s CPU 0.36s WALL ( 219 calls)
ffts : 0.01s CPU 0.01s WALL ( 30 calls)
fftw : 6.45s CPU 6.56s WALL ( 41542 calls)
interpolate : 0.04s CPU 0.05s WALL ( 15 calls)
Parallel routines
PWSCF : 1m 4.14s CPU 1m 6.12s WALL
This run was terminated on: 5:47:23 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
최종 개선본 출력 — E = -730.85347668 Ry · SCF 14회 · 52.6 s · |F|max 0.028481
Program PWSCF v.7.6 starts on 20Oct2026 at 4:29:37
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
160787 MiB available memory on the printing compute node when the environment starts
Reading input from si064_us.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 402 200 55 27118 9586 1379
Max 403 202 56 27122 9589 1382
Sum 8045 4017 1101 542393 191735 27609
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 20.5224 a.u.
unit-cell volume = 8643.4292 (a.u.)^3
number of atoms/cell = 64
number of atomic types = 1
number of electrons = 256.00
number of Kohn-Sham states= 128
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 20.522426 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file:
/home/mino/fq/pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: fa25574f73a70a4139f2adfbefec430c
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0050000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.0000000 0.2500000 0.2500000 )
3 Si tau( 3) = ( 0.2500000 0.0000000 0.2500000 )
4 Si tau( 4) = ( 0.2500000 0.2500000 0.0000000 )
5 Si tau( 5) = ( 0.1250000 0.1250000 0.1250000 )
6 Si tau( 6) = ( 0.1250000 0.3750000 0.3750000 )
7 Si tau( 7) = ( 0.3750000 0.1250000 0.3750000 )
8 Si tau( 8) = ( 0.3750000 0.3750000 0.1250000 )
9 Si tau( 9) = ( 0.0000000 0.0000000 0.5000000 )
10 Si tau( 10) = ( 0.0000000 0.2500000 0.7500000 )
11 Si tau( 11) = ( 0.2500000 0.0000000 0.7500000 )
12 Si tau( 12) = ( 0.2500000 0.2500000 0.5000000 )
13 Si tau( 13) = ( 0.1250000 0.1250000 0.6250000 )
14 Si tau( 14) = ( 0.1250000 0.3750000 0.8750000 )
15 Si tau( 15) = ( 0.3750000 0.1250000 0.8750000 )
16 Si tau( 16) = ( 0.3750000 0.3750000 0.6250000 )
17 Si tau( 17) = ( 0.0000000 0.5000000 0.0000000 )
18 Si tau( 18) = ( 0.0000000 0.7500000 0.2500000 )
19 Si tau( 19) = ( 0.2500000 0.5000000 0.2500000 )
20 Si tau( 20) = ( 0.2500000 0.7500000 0.0000000 )
21 Si tau( 21) = ( 0.1250000 0.6250000 0.1250000 )
22 Si tau( 22) = ( 0.1250000 0.8750000 0.3750000 )
23 Si tau( 23) = ( 0.3750000 0.6250000 0.3750000 )
24 Si tau( 24) = ( 0.3750000 0.8750000 0.1250000 )
25 Si tau( 25) = ( 0.0000000 0.5000000 0.5000000 )
26 Si tau( 26) = ( 0.0000000 0.7500000 0.7500000 )
27 Si tau( 27) = ( 0.2500000 0.5000000 0.7500000 )
28 Si tau( 28) = ( 0.2500000 0.7500000 0.5000000 )
29 Si tau( 29) = ( 0.1250000 0.6250000 0.6250000 )
30 Si tau( 30) = ( 0.1250000 0.8750000 0.8750000 )
31 Si tau( 31) = ( 0.3750000 0.6250000 0.8750000 )
32 Si tau( 32) = ( 0.3750000 0.8750000 0.6250000 )
33 Si tau( 33) = ( 0.5000000 0.0000000 0.0000000 )
34 Si tau( 34) = ( 0.5000000 0.2500000 0.2500000 )
35 Si tau( 35) = ( 0.7500000 0.0000000 0.2500000 )
36 Si tau( 36) = ( 0.7500000 0.2500000 0.0000000 )
37 Si tau( 37) = ( 0.6250000 0.1250000 0.1250000 )
38 Si tau( 38) = ( 0.6250000 0.3750000 0.3750000 )
39 Si tau( 39) = ( 0.8750000 0.1250000 0.3750000 )
40 Si tau( 40) = ( 0.8750000 0.3750000 0.1250000 )
41 Si tau( 41) = ( 0.5000000 0.0000000 0.5000000 )
42 Si tau( 42) = ( 0.5000000 0.2500000 0.7500000 )
43 Si tau( 43) = ( 0.7500000 0.0000000 0.7500000 )
44 Si tau( 44) = ( 0.7500000 0.2500000 0.5000000 )
45 Si tau( 45) = ( 0.6250000 0.1250000 0.6250000 )
46 Si tau( 46) = ( 0.6250000 0.3750000 0.8750000 )
47 Si tau( 47) = ( 0.8750000 0.1250000 0.8750000 )
48 Si tau( 48) = ( 0.8750000 0.3750000 0.6250000 )
49 Si tau( 49) = ( 0.5000000 0.5000000 0.0000000 )
50 Si tau( 50) = ( 0.5000000 0.7500000 0.2500000 )
51 Si tau( 51) = ( 0.7500000 0.5000000 0.2500000 )
52 Si tau( 52) = ( 0.7500000 0.7500000 0.0000000 )
53 Si tau( 53) = ( 0.6250000 0.6250000 0.1250000 )
54 Si tau( 54) = ( 0.6250000 0.8750000 0.3750000 )
55 Si tau( 55) = ( 0.8750000 0.6250000 0.3750000 )
56 Si tau( 56) = ( 0.8750000 0.8750000 0.1250000 )
57 Si tau( 57) = ( 0.5000000 0.5000000 0.5000000 )
58 Si tau( 58) = ( 0.5000000 0.7500000 0.7500000 )
59 Si tau( 59) = ( 0.7500000 0.5000000 0.7500000 )
60 Si tau( 60) = ( 0.7500000 0.7500000 0.5000000 )
61 Si tau( 61) = ( 0.6250000 0.6250000 0.6250000 )
62 Si tau( 62) = ( 0.6250000 0.8750000 0.8750000 )
63 Si tau( 63) = ( 0.8750000 0.6250000 0.8750000 )
64 Si tau( 64) = ( 0.8750000 0.8750000 0.6250000 )
number of k points= 6
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000
k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000
k( 6) = ( -0.5000000 0.0000000 0.5000000), wk = 0.5000000
Dense grid: 542393 G-vectors FFT dimensions: ( 108, 108, 108)
Smooth grid: 191735 G-vectors FFT dimensions: ( 72, 72, 72)
Estimated max dynamical RAM per process > 125.89 MB
Estimated total dynamical RAM > 4.79 GB
Initial potential from superposition of free atoms
starting charge 255.9642, renormalised to 256.0000
Starting wfcs are 256 randomized atomic wfcs
total cpu time spent up to now is 2.0 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.25E-04, avg # of iterations = 2.0
total cpu time spent up to now is 7.1 secs
total energy = -730.76745758 Ry
estimated scf accuracy < 1.73257293 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.77E-04, avg # of iterations = 1.0
total cpu time spent up to now is 9.2 secs
total energy = -730.82643688 Ry
estimated scf accuracy < 0.09061449 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.54E-05, avg # of iterations = 2.8
total cpu time spent up to now is 12.5 secs
total energy = -730.85087360 Ry
estimated scf accuracy < 0.00317565 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-06, avg # of iterations = 5.0
total cpu time spent up to now is 16.6 secs
total energy = -730.85332192 Ry
estimated scf accuracy < 0.00037704 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-07, avg # of iterations = 4.3
total cpu time spent up to now is 20.2 secs
total energy = -730.85345824 Ry
estimated scf accuracy < 0.00004316 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.69E-08, avg # of iterations = 6.0
total cpu time spent up to now is 24.1 secs
total energy = -730.85347454 Ry
estimated scf accuracy < 0.00001172 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.58E-09, avg # of iterations = 4.0
total cpu time spent up to now is 27.1 secs
total energy = -730.85347597 Ry
estimated scf accuracy < 0.00000259 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-09, avg # of iterations = 4.2
total cpu time spent up to now is 30.3 secs
total energy = -730.85347659 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.02E-11, avg # of iterations = 6.8
total cpu time spent up to now is 35.0 secs
total energy = -730.85347669 Ry
estimated scf accuracy < 0.00000052 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.02E-11, avg # of iterations = 2.0
total cpu time spent up to now is 37.6 secs
total energy = -730.85347666 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.02E-11, avg # of iterations = 2.0
total cpu time spent up to now is 40.2 secs
total energy = -730.85347667 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.97E-12, avg # of iterations = 5.8
total cpu time spent up to now is 44.1 secs
total energy = -730.85347668 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.59E-12, avg # of iterations = 2.0
total cpu time spent up to now is 46.6 secs
total energy = -730.85347668 Ry
estimated scf accuracy < 5.7E-09 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.23E-12, avg # of iterations = 4.0
total cpu time spent up to now is 49.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 23871 PWs) bands (ev):
-5.7565 -4.6849 -4.6771 -4.6743 -4.6742 -4.6716 -4.6649 -3.7351
-3.7198 -3.7137 -3.7128 -3.7125 -3.7124 -3.7121 -3.7121 -3.7118
-3.7110 -3.7052 -3.6912 -3.4307 -3.4271 -3.4219 -3.4176 -1.6238
-1.6174 -1.6113 -1.6113 -1.6064 -1.6017 -1.4671 -1.4593 -1.4493
-1.4482 -1.4477 -1.4473 -1.4473 -1.4468 -1.4464 -1.4453 -1.4354
-1.4249 -0.7716 -0.7658 -0.7636 -0.7572 0.7096 0.7103 0.7243
0.7249 0.7250 0.7257 0.7258 0.7264 0.7264 0.7272 0.7404
0.7426 2.3389 2.3485 2.3501 2.3512 2.3524 2.3531 2.3531
2.3538 2.3551 2.3554 2.3564 2.3640 2.4443 2.4448 2.4466
2.4525 2.4532 2.4532 2.4534 2.4535 2.4542 2.4605 2.4624
2.4641 2.6799 2.6857 2.6901 2.6901 2.6965 2.7011 3.3489
3.3531 3.3537 3.3541 3.3542 3.3587 4.2980 4.3119 4.3156
4.3160 4.3166 4.3167 4.3167 4.3172 4.3174 4.3180 4.3214
4.3342 4.8593 4.8707 4.8766 4.8776 4.8784 4.8789 4.8795
4.8800 4.8809 4.8816 4.8883 4.8968 4.9964 5.0049 5.0068
5.0078 5.0091 5.0100 5.0132 5.0254 6.2009 6.2090 6.2174
k = 0.0000 0.0000-0.5000 ( 23980 PWs) bands (ev):
-5.4837 -5.4834 -4.4436 -4.4303 -4.4284 -4.4273 -4.4263 -4.4252
-4.4235 -4.4115 -3.5978 -3.5872 -3.5834 -3.5833 -3.5818 -3.5817
-3.5783 -3.5680 -3.3616 -3.3616 -2.6499 -2.6454 -2.6396 -2.6387
-2.6384 -2.6375 -2.6321 -2.6276 -1.5499 -1.5338 -1.5334 -1.5333
-1.5333 -1.5332 -1.5330 -1.5162 -0.3776 -0.3729 -0.3637 -0.3635
-0.3628 -0.3626 -0.3544 -0.3499 -0.1843 -0.1780 -0.1729 -0.1727
-0.1718 -0.1716 -0.1662 -0.1582 0.4609 0.4610 1.9057 1.9074
1.9160 1.9162 1.9173 1.9180 1.9243 1.9264 1.9716 1.9763
1.9772 1.9778 1.9798 1.9802 1.9812 1.9882 2.7830 2.7841
2.7889 2.7893 2.7893 2.7895 2.7940 2.7954 3.4869 3.4892
3.4908 3.4931 3.4938 3.4941 3.4967 3.4989 3.5973 3.5992
3.5995 3.5996 3.6156 3.6166 3.6217 3.6217 3.6232 3.6234
3.6289 3.6303 3.7349 3.7398 3.7443 3.7451 3.7454 3.7460
3.7518 3.7584 4.7629 4.7737 4.7785 4.7786 4.7802 4.7804
4.7849 4.7927 4.8729 4.8745 4.9335 4.9410 4.9414 4.9414
4.9416 4.9416 4.9485 4.9509 5.4009 5.4009 5.4013 5.4021
k = 0.0000-0.5000-0.5000 ( 23980 PWs) bands (ev):
-5.2182 -5.2173 -5.2146 -5.2145 -4.2197 -4.2025 -4.2005 -4.1997
-4.1995 -4.1987 -4.1968 -4.1808 -3.1695 -3.1692 -3.1644 -3.1630
-3.1628 -3.1615 -3.1577 -3.1571 -2.8944 -2.8931 -2.8871 -2.8858
-2.8856 -2.8842 -2.8782 -2.8773 -2.0355 -2.0273 -2.0229 -2.0141
-1.0297 -1.0235 -1.0190 -1.0125 -0.5955 -0.5892 -0.5824 -0.5816
-0.5809 -0.5801 -0.5737 -0.5668 0.2288 0.2310 0.2409 0.2412
0.2425 0.2429 0.2532 0.2544 0.9109 0.9139 0.9194 0.9205
0.9216 0.9226 0.9280 0.9319 1.8990 1.9035 1.9039 1.9084
2.7450 2.7477 2.7541 2.7544 2.7583 2.7586 2.7636 2.7667
2.8395 2.8404 2.8421 2.8426 2.8452 2.8459 2.8476 2.8499
3.4362 3.4387 3.4449 3.4463 3.4475 3.4491 3.4547 3.4548
3.5155 3.5205 3.5268 3.5330 3.7733 3.7800 3.7822 3.7887
4.0415 4.0441 4.0465 4.0469 4.0482 4.0486 4.0516 4.0543
4.3670 4.3680 4.3715 4.3724 4.3740 4.3744 4.3783 4.3804
4.5759 4.5783 4.5793 4.5803 4.5978 4.6164 4.6183 4.6196
4.6207 4.6220 4.6243 4.6443 5.9000 5.9141 5.9168 5.9320
k =-0.5000-0.5000-0.5000 ( 23984 PWs) bands (ev):
-4.9698 -4.9597 -4.9576 -4.9569 -4.9562 -4.9555 -4.9535 -4.9446
-3.0823 -3.0558 -3.0422 -3.0411 -3.0398 -3.0394 -3.0392 -3.0386
-3.0384 -3.0382 -3.0381 -3.0379 -3.0379 -3.0377 -3.0375 -3.0373
-3.0372 -3.0366 -3.0364 -3.0360 -3.0348 -3.0337 -3.0209 -2.9947
-0.2163 -0.2030 -0.1809 -0.1804 -0.1794 -0.1786 -0.1782 -0.1780
-0.1779 -0.1778 -0.1775 -0.1772 -0.1769 -0.1766 -0.1763 -0.1761
-0.1760 -0.1759 -0.1755 -0.1746 -0.1737 -0.1733 -0.1521 -0.1366
2.2677 2.2715 2.2761 2.2786 2.2799 2.2820 2.2863 2.2890
2.6474 2.6534 2.6633 2.6687 2.6691 2.6701 2.6703 2.6704
2.6707 2.6714 2.6716 2.6717 2.6722 2.6723 2.6725 2.6732
2.6735 2.6738 2.6739 2.6750 2.6751 2.6809 2.6910 2.6975
3.9725 3.9882 3.9970 3.9975 3.9975 3.9996 3.9998 4.0005
4.0007 4.0007 4.0011 4.0011 4.0017 4.0017 4.0021 4.0022
4.0023 4.0029 4.0031 4.0050 4.0054 4.0056 4.0160 4.0304
5.4143 5.4436 5.4446 5.4455 5.4463 5.4474 5.4475 5.4477
5.4480 5.4482 5.4487 5.4494 5.4501 5.4509 5.4528 5.4835
k =-0.5000 0.0000 0.0000 ( 23980 PWs) bands (ev):
-5.4873 -5.4798 -4.4384 -4.4333 -4.4275 -4.4269 -4.4266 -4.4260
-4.4205 -4.4167 -3.5950 -3.5883 -3.5833 -3.5827 -3.5823 -3.5817
-3.5772 -3.5723 -3.3673 -3.3548 -2.6575 -2.6445 -2.6401 -2.6391
-2.6379 -2.6371 -2.6328 -2.6192 -1.5456 -1.5347 -1.5345 -1.5336
-1.5330 -1.5325 -1.5320 -1.5218 -0.3762 -0.3713 -0.3650 -0.3640
-0.3622 -0.3613 -0.3559 -0.3515 -0.1842 -0.1789 -0.1751 -0.1723
-0.1722 -0.1695 -0.1652 -0.1578 0.4574 0.4652 1.8996 1.9088
1.9162 1.9168 1.9172 1.9176 1.9219 1.9297 1.9703 1.9749
1.9766 1.9774 1.9801 1.9803 1.9848 1.9896 2.7861 2.7866
2.7866 2.7893 2.7896 2.7919 2.7919 2.7928 3.4789 3.4893
3.4894 3.4927 3.4940 3.4958 3.4968 3.5046 3.5904 3.5974
3.6012 3.6058 3.6137 3.6175 3.6210 3.6215 3.6234 3.6241
3.6320 3.6321 3.7401 3.7416 3.7418 3.7447 3.7457 3.7493
3.7501 3.7525 4.7736 4.7750 4.7780 4.7792 4.7796 4.7810
4.7841 4.7849 4.8744 4.8749 4.9184 4.9377 4.9410 4.9414
4.9416 4.9419 4.9451 4.9649 5.3888 5.3982 5.4035 5.4154
k =-0.5000 0.0000 0.5000 ( 23980 PWs) bands (ev):
-5.2228 -5.2169 -5.2150 -5.2098 -4.2102 -4.2032 -4.2004 -4.2003
-4.1989 -4.1988 -4.1963 -4.1904 -3.1817 -3.1671 -3.1636 -3.1633
-3.1625 -3.1623 -3.1591 -3.1464 -2.8999 -2.8904 -2.8864 -2.8860
-2.8854 -2.8850 -2.8812 -2.8696 -2.0300 -2.0283 -2.0220 -2.0201
-1.0260 -1.0252 -1.0177 -1.0172 -0.5952 -0.5861 -0.5816 -0.5815
-0.5810 -0.5808 -0.5763 -0.5667 0.2295 0.2346 0.2414 0.2419
0.2419 0.2424 0.2486 0.2550 0.9107 0.9120 0.9188 0.9206
0.9215 0.9231 0.9300 0.9321 1.9012 1.9033 1.9044 1.9064
2.7490 2.7523 2.7544 2.7555 2.7565 2.7573 2.7598 2.7630
2.8383 2.8394 2.8428 2.8432 2.8445 2.8450 2.8494 2.8502
3.4410 3.4430 3.4462 3.4468 3.4473 3.4478 3.4498 3.4529
3.5208 3.5213 3.5254 3.5257 3.7770 3.7810 3.7811 3.7853
4.0371 4.0421 4.0471 4.0471 4.0479 4.0480 4.0531 4.0574
4.3597 4.3681 4.3711 4.3730 4.3732 4.3751 4.3784 4.3858
4.5740 4.5774 4.5788 4.5796 4.6152 4.6189 4.6201 4.6201
4.6203 4.6213 4.6264 4.6291 5.9132 5.9147 5.9169 5.9183
highest occupied level (ev): 6.2174
! total energy = -730.85347668 Ry
estimated scf accuracy < 2.7E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 165.37476818 Ry
hartree contribution = 35.24717090 Ry
xc contribution = -393.91435648 Ry
ewald contribution = -537.56105928 Ry
convergence has been achieved in 14 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02848118 0.00000000 0.00000000
atom 2 type 1 force = -0.00092597 -0.00021373 -0.00021373
atom 3 type 1 force = 0.00042294 0.00021284 0.00041658
atom 4 type 1 force = 0.00042294 0.00041658 0.00021284
atom 5 type 1 force = 0.00712077 0.00521748 0.00521748
atom 6 type 1 force = 0.00044972 -0.00005373 -0.00005373
atom 7 type 1 force = 0.00004974 -0.00005614 0.00004418
atom 8 type 1 force = 0.00004974 0.00004418 -0.00005614
atom 9 type 1 force = 0.00009946 0.00000000 0.00000000
atom 10 type 1 force = -0.00091395 0.00019848 -0.00019848
atom 11 type 1 force = 0.00042294 -0.00021284 -0.00041658
atom 12 type 1 force = 0.00006947 -0.00012667 0.00001606
atom 13 type 1 force = -0.00011040 0.00008397 0.00006962
atom 14 type 1 force = -0.00011040 -0.00006962 -0.00008397
atom 15 type 1 force = -0.00001283 -0.00006611 0.00006611
atom 16 type 1 force = -0.00003597 0.00005451 -0.00005451
atom 17 type 1 force = 0.00009946 0.00000000 0.00000000
atom 18 type 1 force = -0.00091395 -0.00019848 0.00019848
atom 19 type 1 force = 0.00006947 0.00001606 -0.00012667
atom 20 type 1 force = 0.00042294 -0.00041658 -0.00021284
atom 21 type 1 force = -0.00011040 0.00006962 0.00008397
atom 22 type 1 force = -0.00011040 -0.00008397 -0.00006962
atom 23 type 1 force = -0.00003597 -0.00005451 0.00005451
atom 24 type 1 force = -0.00001283 0.00006611 -0.00006611
atom 25 type 1 force = -0.00083323 0.00000000 0.00000000
atom 26 type 1 force = -0.00092597 0.00021373 0.00021373
atom 27 type 1 force = 0.00006947 -0.00001606 0.00012667
atom 28 type 1 force = 0.00006947 0.00012667 -0.00001606
atom 29 type 1 force = 0.00044972 0.00005373 0.00005373
atom 30 type 1 force = 0.00712077 -0.00521748 -0.00521748
atom 31 type 1 force = 0.00004974 -0.00004418 0.00005614
atom 32 type 1 force = 0.00004974 0.00005614 -0.00004418
atom 33 type 1 force = 0.00003438 0.00000000 0.00000000
atom 34 type 1 force = -0.00000870 -0.00001551 -0.00001551
atom 35 type 1 force = 0.00040428 0.00019996 -0.00040163
atom 36 type 1 force = 0.00040428 -0.00040163 0.00019996
atom 37 type 1 force = -0.00001339 0.00006767 0.00006767
atom 38 type 1 force = -0.00003648 -0.00005562 -0.00005562
atom 39 type 1 force = -0.00010484 -0.00008829 0.00006457
atom 40 type 1 force = -0.00010484 0.00006457 -0.00008829
atom 41 type 1 force = 0.00000462 0.00000000 0.00000000
atom 42 type 1 force = -0.00000549 0.00001620 -0.00001620
atom 43 type 1 force = 0.00040428 -0.00019996 0.00040163
atom 44 type 1 force = 0.00006901 0.00012871 0.00001610
atom 45 type 1 force = 0.00004368 0.00005019 0.00003993
atom 46 type 1 force = 0.00004368 -0.00003993 -0.00005019
atom 47 type 1 force = 0.00676903 -0.00452187 0.00452187
atom 48 type 1 force = 0.00043940 0.00005218 -0.00005218
atom 49 type 1 force = 0.00000462 0.00000000 0.00000000
atom 50 type 1 force = -0.00000549 -0.00001620 0.00001620
atom 51 type 1 force = 0.00006901 0.00001610 0.00012871
atom 52 type 1 force = 0.00040428 0.00040163 -0.00019996
atom 53 type 1 force = 0.00004368 0.00003993 0.00005019
atom 54 type 1 force = 0.00004368 -0.00005019 -0.00003993
atom 55 type 1 force = 0.00043940 -0.00005218 0.00005218
atom 56 type 1 force = 0.00676903 0.00452187 -0.00452187
atom 57 type 1 force = 0.00004412 0.00000000 0.00000000
atom 58 type 1 force = -0.00000870 0.00001551 0.00001551
atom 59 type 1 force = 0.00006901 -0.00001610 -0.00012871
atom 60 type 1 force = 0.00006901 -0.00012871 -0.00001610
atom 61 type 1 force = -0.00003648 0.00005562 0.00005562
atom 62 type 1 force = -0.00001339 -0.00006767 -0.00006767
atom 63 type 1 force = -0.00010484 -0.00006457 0.00008829
atom 64 type 1 force = -0.00010484 0.00008829 -0.00006457
Total force = 0.034694 Total SCF correction = 0.000030
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 20.26
0.00013741 0.00000000 0.00000000 20.21 0.00 0.00
0.00000000 0.00013786 0.00000463 0.00 20.28 0.68
0.00000000 0.00000463 0.00013786 0.00 0.68 20.28
Writing all to output data dir ./tmp/si064_us.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 1.71s CPU 1.78s WALL ( 1 calls)
electrons : 47.00s CPU 47.75s WALL ( 1 calls)
forces : 0.80s CPU 0.83s WALL ( 1 calls)
stress : 1.80s CPU 1.87s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.38s CPU 1.42s WALL ( 1 calls)
potinit : 0.07s CPU 0.08s WALL ( 1 calls)
hinit0 : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 39.95s CPU 40.39s WALL ( 15 calls)
sum_band : 5.27s CPU 5.44s WALL ( 15 calls)
v_of_rho : 0.83s CPU 0.93s WALL ( 15 calls)
newd : 0.80s CPU 0.82s WALL ( 15 calls)
mix_rho : 0.13s CPU 0.14s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 1.88s CPU 1.93s WALL ( 99 calls)
cegterg : 36.74s CPU 37.15s WALL ( 45 calls)
Called by *egterg:
cdiaghg : 3.46s CPU 2.44s WALL ( 207 calls)
h_psi : 20.11s CPU 20.70s WALL ( 213 calls)
s_psi : 7.26s CPU 7.39s WALL ( 213 calls)
g_psi : 0.11s CPU 0.11s WALL ( 165 calls)
Called by h_psi:
h_psi:calbec : 7.16s CPU 7.45s WALL ( 213 calls)
vloc_psi : 5.94s CPU 6.02s WALL ( 213 calls)
add_vuspsi : 6.79s CPU 6.91s WALL ( 213 calls)
General routines
calbec : 9.70s CPU 10.07s WALL ( 264 calls)
fft : 0.31s CPU 0.38s WALL ( 219 calls)
ffts : 0.02s CPU 0.02s WALL ( 30 calls)
interpolate : 0.04s CPU 0.05s WALL ( 15 calls)
Parallel routines
PWSCF : 51.59s CPU 52.65s WALL
This run was terminated on: 4:30:30 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Si USPP 216 — Si USPP 크기 계열
입력 파일 si216_us.in
&control calculation='scf', prefix='si216_us', outdir='./tmp', pseudo_dir='../pseudo' tprnfor=.true., tstress=.true. / &system ibrav=0, nat=216, ntyp=1 ecutwfc=30, ecutrho=240 / &electrons conv_thr=1d-9 / ATOMIC_SPECIES Si 28.086 Si.pbe-n-rrkjus_psl.1.0.0.UPF CELL_PARAMETERS angstrom 16.29 0 0 0 16.29 0 0 0 16.29 ATOMIC_POSITIONS crystal Si 0.00333333 0.00000000 0.00000000 Si 0.00000000 0.16666667 0.16666667 Si 0.16666667 0.00000000 0.16666667 Si 0.16666667 0.16666667 0.00000000 Si 0.08333333 0.08333333 0.08333333 Si 0.08333333 0.25000000 0.25000000 Si 0.25000000 0.08333333 0.25000000 Si 0.25000000 0.25000000 0.08333333 Si 0.00000000 0.00000000 0.33333333 Si 0.00000000 0.16666667 0.50000000 Si 0.16666667 0.00000000 0.50000000 Si 0.16666667 0.16666667 0.33333333 Si 0.08333333 0.08333333 0.41666667 Si 0.08333333 0.25000000 0.58333333 Si 0.25000000 0.08333333 0.58333333 Si 0.25000000 0.25000000 0.41666667 Si 0.00000000 0.00000000 0.66666667 Si 0.00000000 0.16666667 0.83333333 Si 0.16666667 0.00000000 0.83333333 Si 0.16666667 0.16666667 0.66666667 Si 0.08333333 0.08333333 0.75000000 Si 0.08333333 0.25000000 0.91666667 Si 0.25000000 0.08333333 0.91666667 Si 0.25000000 0.25000000 0.75000000 Si 0.00000000 0.33333333 0.00000000 Si 0.00000000 0.50000000 0.16666667 Si 0.16666667 0.33333333 0.16666667 Si 0.16666667 0.50000000 0.00000000 Si 0.08333333 0.41666667 0.08333333 Si 0.08333333 0.58333333 0.25000000 Si 0.25000000 0.41666667 0.25000000 Si 0.25000000 0.58333333 0.08333333 Si 0.00000000 0.33333333 0.33333333 Si 0.00000000 0.50000000 0.50000000 Si 0.16666667 0.33333333 0.50000000 Si 0.16666667 0.50000000 0.33333333 Si 0.08333333 0.41666667 0.41666667 Si 0.08333333 0.58333333 0.58333333 Si 0.25000000 0.41666667 0.58333333 Si 0.25000000 0.58333333 0.41666667 Si 0.00000000 0.33333333 0.66666667 Si 0.00000000 0.50000000 0.83333333 Si 0.16666667 0.33333333 0.83333333 Si 0.16666667 0.50000000 0.66666667 Si 0.08333333 0.41666667 0.75000000 Si 0.08333333 0.58333333 0.91666667 Si 0.25000000 0.41666667 0.91666667 Si 0.25000000 0.58333333 0.75000000 Si 0.00000000 0.66666667 0.00000000 Si 0.00000000 0.83333333 0.16666667 Si 0.16666667 0.66666667 0.16666667 Si 0.16666667 0.83333333 0.00000000 Si 0.08333333 0.75000000 0.08333333 Si 0.08333333 0.91666667 0.25000000 Si 0.25000000 0.75000000 0.25000000 Si 0.25000000 0.91666667 0.08333333 Si 0.00000000 0.66666667 0.33333333 Si 0.00000000 0.83333333 0.50000000 Si 0.16666667 0.66666667 0.50000000 Si 0.16666667 0.83333333 0.33333333 Si 0.08333333 0.75000000 0.41666667 Si 0.08333333 0.91666667 0.58333333 Si 0.25000000 0.75000000 0.58333333 Si 0.25000000 0.91666667 0.41666667 Si 0.00000000 0.66666667 0.66666667 Si 0.00000000 0.83333333 0.83333333 Si 0.16666667 0.66666667 0.83333333 Si 0.16666667 0.83333333 0.66666667 Si 0.08333333 0.75000000 0.75000000 Si 0.08333333 0.91666667 0.91666667 Si 0.25000000 0.75000000 0.91666667 Si 0.25000000 0.91666667 0.75000000 Si 0.33333333 0.00000000 0.00000000 Si 0.33333333 0.16666667 0.16666667 Si 0.50000000 0.00000000 0.16666667 Si 0.50000000 0.16666667 0.00000000 Si 0.41666667 0.08333333 0.08333333 Si 0.41666667 0.25000000 0.25000000 Si 0.58333333 0.08333333 0.25000000 Si 0.58333333 0.25000000 0.08333333 Si 0.33333333 0.00000000 0.33333333 Si 0.33333333 0.16666667 0.50000000 Si 0.50000000 0.00000000 0.50000000 Si 0.50000000 0.16666667 0.33333333 Si 0.41666667 0.08333333 0.41666667 Si 0.41666667 0.25000000 0.58333333 Si 0.58333333 0.08333333 0.58333333 Si 0.58333333 0.25000000 0.41666667 Si 0.33333333 0.00000000 0.66666667 Si 0.33333333 0.16666667 0.83333333 Si 0.50000000 0.00000000 0.83333333 Si 0.50000000 0.16666667 0.66666667 Si 0.41666667 0.08333333 0.75000000 Si 0.41666667 0.25000000 0.91666667 Si 0.58333333 0.08333333 0.91666667 Si 0.58333333 0.25000000 0.75000000 Si 0.33333333 0.33333333 0.00000000 Si 0.33333333 0.50000000 0.16666667 Si 0.50000000 0.33333333 0.16666667 Si 0.50000000 0.50000000 0.00000000 Si 0.41666667 0.41666667 0.08333333 Si 0.41666667 0.58333333 0.25000000 Si 0.58333333 0.41666667 0.25000000 Si 0.58333333 0.58333333 0.08333333 Si 0.33333333 0.33333333 0.33333333 Si 0.33333333 0.50000000 0.50000000 Si 0.50000000 0.33333333 0.50000000 Si 0.50000000 0.50000000 0.33333333 Si 0.41666667 0.41666667 0.41666667 Si 0.41666667 0.58333333 0.58333333 Si 0.58333333 0.41666667 0.58333333 Si 0.58333333 0.58333333 0.41666667 Si 0.33333333 0.33333333 0.66666667 Si 0.33333333 0.50000000 0.83333333 Si 0.50000000 0.33333333 0.83333333 Si 0.50000000 0.50000000 0.66666667 Si 0.41666667 0.41666667 0.75000000 Si 0.41666667 0.58333333 0.91666667 Si 0.58333333 0.41666667 0.91666667 Si 0.58333333 0.58333333 0.75000000 Si 0.33333333 0.66666667 0.00000000 Si 0.33333333 0.83333333 0.16666667 Si 0.50000000 0.66666667 0.16666667 Si 0.50000000 0.83333333 0.00000000 Si 0.41666667 0.75000000 0.08333333 Si 0.41666667 0.91666667 0.25000000 Si 0.58333333 0.75000000 0.25000000 Si 0.58333333 0.91666667 0.08333333 Si 0.33333333 0.66666667 0.33333333 Si 0.33333333 0.83333333 0.50000000 Si 0.50000000 0.66666667 0.50000000 Si 0.50000000 0.83333333 0.33333333 Si 0.41666667 0.75000000 0.41666667 Si 0.41666667 0.91666667 0.58333333 Si 0.58333333 0.75000000 0.58333333 Si 0.58333333 0.91666667 0.41666667 Si 0.33333333 0.66666667 0.66666667 Si 0.33333333 0.83333333 0.83333333 Si 0.50000000 0.66666667 0.83333333 Si 0.50000000 0.83333333 0.66666667 Si 0.41666667 0.75000000 0.75000000 Si 0.41666667 0.91666667 0.91666667 Si 0.58333333 0.75000000 0.91666667 Si 0.58333333 0.91666667 0.75000000 Si 0.66666667 0.00000000 0.00000000 Si 0.66666667 0.16666667 0.16666667 Si 0.83333333 0.00000000 0.16666667 Si 0.83333333 0.16666667 0.00000000 Si 0.75000000 0.08333333 0.08333333 Si 0.75000000 0.25000000 0.25000000 Si 0.91666667 0.08333333 0.25000000 Si 0.91666667 0.25000000 0.08333333 Si 0.66666667 0.00000000 0.33333333 Si 0.66666667 0.16666667 0.50000000 Si 0.83333333 0.00000000 0.50000000 Si 0.83333333 0.16666667 0.33333333 Si 0.75000000 0.08333333 0.41666667 Si 0.75000000 0.25000000 0.58333333 Si 0.91666667 0.08333333 0.58333333 Si 0.91666667 0.25000000 0.41666667 Si 0.66666667 0.00000000 0.66666667 Si 0.66666667 0.16666667 0.83333333 Si 0.83333333 0.00000000 0.83333333 Si 0.83333333 0.16666667 0.66666667 Si 0.75000000 0.08333333 0.75000000 Si 0.75000000 0.25000000 0.91666667 Si 0.91666667 0.08333333 0.91666667 Si 0.91666667 0.25000000 0.75000000 Si 0.66666667 0.33333333 0.00000000 Si 0.66666667 0.50000000 0.16666667 Si 0.83333333 0.33333333 0.16666667 Si 0.83333333 0.50000000 0.00000000 Si 0.75000000 0.41666667 0.08333333 Si 0.75000000 0.58333333 0.25000000 Si 0.91666667 0.41666667 0.25000000 Si 0.91666667 0.58333333 0.08333333 Si 0.66666667 0.33333333 0.33333333 Si 0.66666667 0.50000000 0.50000000 Si 0.83333333 0.33333333 0.50000000 Si 0.83333333 0.50000000 0.33333333 Si 0.75000000 0.41666667 0.41666667 Si 0.75000000 0.58333333 0.58333333 Si 0.91666667 0.41666667 0.58333333 Si 0.91666667 0.58333333 0.41666667 Si 0.66666667 0.33333333 0.66666667 Si 0.66666667 0.50000000 0.83333333 Si 0.83333333 0.33333333 0.83333333 Si 0.83333333 0.50000000 0.66666667 Si 0.75000000 0.41666667 0.75000000 Si 0.75000000 0.58333333 0.91666667 Si 0.91666667 0.41666667 0.91666667 Si 0.91666667 0.58333333 0.75000000 Si 0.66666667 0.66666667 0.00000000 Si 0.66666667 0.83333333 0.16666667 Si 0.83333333 0.66666667 0.16666667 Si 0.83333333 0.83333333 0.00000000 Si 0.75000000 0.75000000 0.08333333 Si 0.75000000 0.91666667 0.25000000 Si 0.91666667 0.75000000 0.25000000 Si 0.91666667 0.91666667 0.08333333 Si 0.66666667 0.66666667 0.33333333 Si 0.66666667 0.83333333 0.50000000 Si 0.83333333 0.66666667 0.50000000 Si 0.83333333 0.83333333 0.33333333 Si 0.75000000 0.75000000 0.41666667 Si 0.75000000 0.91666667 0.58333333 Si 0.91666667 0.75000000 0.58333333 Si 0.91666667 0.91666667 0.41666667 Si 0.66666667 0.66666667 0.66666667 Si 0.66666667 0.83333333 0.83333333 Si 0.83333333 0.66666667 0.83333333 Si 0.83333333 0.83333333 0.66666667 Si 0.75000000 0.75000000 0.75000000 Si 0.75000000 0.91666667 0.91666667 Si 0.91666667 0.75000000 0.91666667 Si 0.91666667 0.91666667 0.75000000 K_POINTS automatic 1 1 1 0 0 0
원본 QE 7.6 출력 — E = -2466.43817925 Ry · SCF 17회 · 321.3 s · |F|max 0.028579
Program PWSCF v.7.6 starts on 20Oct2026 at 5:32:27
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161255 MiB available memory on the printing compute node when the environment starts
Reading input from si216_us.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
R & G space division: proc/nbgrp/npool/nimage = 40
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 452 225 56 45756 16171 2019
Max 453 227 58 45762 16178 2023
Sum 18081 9041 2249 1830399 646963 80797
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 30.7836 a.u.
unit-cell volume = 29171.5734 (a.u.)^3
number of atoms/cell = 216
number of atomic types = 1
number of electrons = 864.00
number of Kohn-Sham states= 432
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 30.783639 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file:
/home/mino/fq/pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: fa25574f73a70a4139f2adfbefec430c
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0033333 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.0000000 0.1666667 0.1666667 )
3 Si tau( 3) = ( 0.1666667 0.0000000 0.1666667 )
4 Si tau( 4) = ( 0.1666667 0.1666667 0.0000000 )
5 Si tau( 5) = ( 0.0833333 0.0833333 0.0833333 )
6 Si tau( 6) = ( 0.0833333 0.2500000 0.2500000 )
7 Si tau( 7) = ( 0.2500000 0.0833333 0.2500000 )
8 Si tau( 8) = ( 0.2500000 0.2500000 0.0833333 )
9 Si tau( 9) = ( 0.0000000 0.0000000 0.3333333 )
10 Si tau( 10) = ( 0.0000000 0.1666667 0.5000000 )
11 Si tau( 11) = ( 0.1666667 0.0000000 0.5000000 )
12 Si tau( 12) = ( 0.1666667 0.1666667 0.3333333 )
13 Si tau( 13) = ( 0.0833333 0.0833333 0.4166667 )
14 Si tau( 14) = ( 0.0833333 0.2500000 0.5833333 )
15 Si tau( 15) = ( 0.2500000 0.0833333 0.5833333 )
16 Si tau( 16) = ( 0.2500000 0.2500000 0.4166667 )
17 Si tau( 17) = ( 0.0000000 0.0000000 0.6666667 )
18 Si tau( 18) = ( 0.0000000 0.1666667 0.8333333 )
19 Si tau( 19) = ( 0.1666667 0.0000000 0.8333333 )
20 Si tau( 20) = ( 0.1666667 0.1666667 0.6666667 )
21 Si tau( 21) = ( 0.0833333 0.0833333 0.7500000 )
22 Si tau( 22) = ( 0.0833333 0.2500000 0.9166667 )
23 Si tau( 23) = ( 0.2500000 0.0833333 0.9166667 )
24 Si tau( 24) = ( 0.2500000 0.2500000 0.7500000 )
25 Si tau( 25) = ( 0.0000000 0.3333333 0.0000000 )
26 Si tau( 26) = ( 0.0000000 0.5000000 0.1666667 )
27 Si tau( 27) = ( 0.1666667 0.3333333 0.1666667 )
28 Si tau( 28) = ( 0.1666667 0.5000000 0.0000000 )
29 Si tau( 29) = ( 0.0833333 0.4166667 0.0833333 )
30 Si tau( 30) = ( 0.0833333 0.5833333 0.2500000 )
31 Si tau( 31) = ( 0.2500000 0.4166667 0.2500000 )
32 Si tau( 32) = ( 0.2500000 0.5833333 0.0833333 )
33 Si tau( 33) = ( 0.0000000 0.3333333 0.3333333 )
34 Si tau( 34) = ( 0.0000000 0.5000000 0.5000000 )
35 Si tau( 35) = ( 0.1666667 0.3333333 0.5000000 )
36 Si tau( 36) = ( 0.1666667 0.5000000 0.3333333 )
37 Si tau( 37) = ( 0.0833333 0.4166667 0.4166667 )
38 Si tau( 38) = ( 0.0833333 0.5833333 0.5833333 )
39 Si tau( 39) = ( 0.2500000 0.4166667 0.5833333 )
40 Si tau( 40) = ( 0.2500000 0.5833333 0.4166667 )
41 Si tau( 41) = ( 0.0000000 0.3333333 0.6666667 )
42 Si tau( 42) = ( 0.0000000 0.5000000 0.8333333 )
43 Si tau( 43) = ( 0.1666667 0.3333333 0.8333333 )
44 Si tau( 44) = ( 0.1666667 0.5000000 0.6666667 )
45 Si tau( 45) = ( 0.0833333 0.4166667 0.7500000 )
46 Si tau( 46) = ( 0.0833333 0.5833333 0.9166667 )
47 Si tau( 47) = ( 0.2500000 0.4166667 0.9166667 )
48 Si tau( 48) = ( 0.2500000 0.5833333 0.7500000 )
49 Si tau( 49) = ( 0.0000000 0.6666667 0.0000000 )
50 Si tau( 50) = ( 0.0000000 0.8333333 0.1666667 )
51 Si tau( 51) = ( 0.1666667 0.6666667 0.1666667 )
52 Si tau( 52) = ( 0.1666667 0.8333333 0.0000000 )
53 Si tau( 53) = ( 0.0833333 0.7500000 0.0833333 )
54 Si tau( 54) = ( 0.0833333 0.9166667 0.2500000 )
55 Si tau( 55) = ( 0.2500000 0.7500000 0.2500000 )
56 Si tau( 56) = ( 0.2500000 0.9166667 0.0833333 )
57 Si tau( 57) = ( 0.0000000 0.6666667 0.3333333 )
58 Si tau( 58) = ( 0.0000000 0.8333333 0.5000000 )
59 Si tau( 59) = ( 0.1666667 0.6666667 0.5000000 )
60 Si tau( 60) = ( 0.1666667 0.8333333 0.3333333 )
61 Si tau( 61) = ( 0.0833333 0.7500000 0.4166667 )
62 Si tau( 62) = ( 0.0833333 0.9166667 0.5833333 )
63 Si tau( 63) = ( 0.2500000 0.7500000 0.5833333 )
64 Si tau( 64) = ( 0.2500000 0.9166667 0.4166667 )
65 Si tau( 65) = ( 0.0000000 0.6666667 0.6666667 )
66 Si tau( 66) = ( 0.0000000 0.8333333 0.8333333 )
67 Si tau( 67) = ( 0.1666667 0.6666667 0.8333333 )
68 Si tau( 68) = ( 0.1666667 0.8333333 0.6666667 )
69 Si tau( 69) = ( 0.0833333 0.7500000 0.7500000 )
70 Si tau( 70) = ( 0.0833333 0.9166667 0.9166667 )
71 Si tau( 71) = ( 0.2500000 0.7500000 0.9166667 )
72 Si tau( 72) = ( 0.2500000 0.9166667 0.7500000 )
73 Si tau( 73) = ( 0.3333333 0.0000000 0.0000000 )
74 Si tau( 74) = ( 0.3333333 0.1666667 0.1666667 )
75 Si tau( 75) = ( 0.5000000 0.0000000 0.1666667 )
76 Si tau( 76) = ( 0.5000000 0.1666667 0.0000000 )
77 Si tau( 77) = ( 0.4166667 0.0833333 0.0833333 )
78 Si tau( 78) = ( 0.4166667 0.2500000 0.2500000 )
79 Si tau( 79) = ( 0.5833333 0.0833333 0.2500000 )
80 Si tau( 80) = ( 0.5833333 0.2500000 0.0833333 )
81 Si tau( 81) = ( 0.3333333 0.0000000 0.3333333 )
82 Si tau( 82) = ( 0.3333333 0.1666667 0.5000000 )
83 Si tau( 83) = ( 0.5000000 0.0000000 0.5000000 )
84 Si tau( 84) = ( 0.5000000 0.1666667 0.3333333 )
85 Si tau( 85) = ( 0.4166667 0.0833333 0.4166667 )
86 Si tau( 86) = ( 0.4166667 0.2500000 0.5833333 )
87 Si tau( 87) = ( 0.5833333 0.0833333 0.5833333 )
88 Si tau( 88) = ( 0.5833333 0.2500000 0.4166667 )
89 Si tau( 89) = ( 0.3333333 0.0000000 0.6666667 )
90 Si tau( 90) = ( 0.3333333 0.1666667 0.8333333 )
91 Si tau( 91) = ( 0.5000000 0.0000000 0.8333333 )
92 Si tau( 92) = ( 0.5000000 0.1666667 0.6666667 )
93 Si tau( 93) = ( 0.4166667 0.0833333 0.7500000 )
94 Si tau( 94) = ( 0.4166667 0.2500000 0.9166667 )
95 Si tau( 95) = ( 0.5833333 0.0833333 0.9166667 )
96 Si tau( 96) = ( 0.5833333 0.2500000 0.7500000 )
97 Si tau( 97) = ( 0.3333333 0.3333333 0.0000000 )
98 Si tau( 98) = ( 0.3333333 0.5000000 0.1666667 )
99 Si tau( 99) = ( 0.5000000 0.3333333 0.1666667 )
100 Si tau( 100) = ( 0.5000000 0.5000000 0.0000000 )
101 Si tau( 101) = ( 0.4166667 0.4166667 0.0833333 )
102 Si tau( 102) = ( 0.4166667 0.5833333 0.2500000 )
103 Si tau( 103) = ( 0.5833333 0.4166667 0.2500000 )
104 Si tau( 104) = ( 0.5833333 0.5833333 0.0833333 )
105 Si tau( 105) = ( 0.3333333 0.3333333 0.3333333 )
106 Si tau( 106) = ( 0.3333333 0.5000000 0.5000000 )
107 Si tau( 107) = ( 0.5000000 0.3333333 0.5000000 )
108 Si tau( 108) = ( 0.5000000 0.5000000 0.3333333 )
109 Si tau( 109) = ( 0.4166667 0.4166667 0.4166667 )
110 Si tau( 110) = ( 0.4166667 0.5833333 0.5833333 )
111 Si tau( 111) = ( 0.5833333 0.4166667 0.5833333 )
112 Si tau( 112) = ( 0.5833333 0.5833333 0.4166667 )
113 Si tau( 113) = ( 0.3333333 0.3333333 0.6666667 )
114 Si tau( 114) = ( 0.3333333 0.5000000 0.8333333 )
115 Si tau( 115) = ( 0.5000000 0.3333333 0.8333333 )
116 Si tau( 116) = ( 0.5000000 0.5000000 0.6666667 )
117 Si tau( 117) = ( 0.4166667 0.4166667 0.7500000 )
118 Si tau( 118) = ( 0.4166667 0.5833333 0.9166667 )
119 Si tau( 119) = ( 0.5833333 0.4166667 0.9166667 )
120 Si tau( 120) = ( 0.5833333 0.5833333 0.7500000 )
121 Si tau( 121) = ( 0.3333333 0.6666667 0.0000000 )
122 Si tau( 122) = ( 0.3333333 0.8333333 0.1666667 )
123 Si tau( 123) = ( 0.5000000 0.6666667 0.1666667 )
124 Si tau( 124) = ( 0.5000000 0.8333333 0.0000000 )
125 Si tau( 125) = ( 0.4166667 0.7500000 0.0833333 )
126 Si tau( 126) = ( 0.4166667 0.9166667 0.2500000 )
127 Si tau( 127) = ( 0.5833333 0.7500000 0.2500000 )
128 Si tau( 128) = ( 0.5833333 0.9166667 0.0833333 )
129 Si tau( 129) = ( 0.3333333 0.6666667 0.3333333 )
130 Si tau( 130) = ( 0.3333333 0.8333333 0.5000000 )
131 Si tau( 131) = ( 0.5000000 0.6666667 0.5000000 )
132 Si tau( 132) = ( 0.5000000 0.8333333 0.3333333 )
133 Si tau( 133) = ( 0.4166667 0.7500000 0.4166667 )
134 Si tau( 134) = ( 0.4166667 0.9166667 0.5833333 )
135 Si tau( 135) = ( 0.5833333 0.7500000 0.5833333 )
136 Si tau( 136) = ( 0.5833333 0.9166667 0.4166667 )
137 Si tau( 137) = ( 0.3333333 0.6666667 0.6666667 )
138 Si tau( 138) = ( 0.3333333 0.8333333 0.8333333 )
139 Si tau( 139) = ( 0.5000000 0.6666667 0.8333333 )
140 Si tau( 140) = ( 0.5000000 0.8333333 0.6666667 )
141 Si tau( 141) = ( 0.4166667 0.7500000 0.7500000 )
142 Si tau( 142) = ( 0.4166667 0.9166667 0.9166667 )
143 Si tau( 143) = ( 0.5833333 0.7500000 0.9166667 )
144 Si tau( 144) = ( 0.5833333 0.9166667 0.7500000 )
145 Si tau( 145) = ( 0.6666667 0.0000000 0.0000000 )
146 Si tau( 146) = ( 0.6666667 0.1666667 0.1666667 )
147 Si tau( 147) = ( 0.8333333 0.0000000 0.1666667 )
148 Si tau( 148) = ( 0.8333333 0.1666667 0.0000000 )
149 Si tau( 149) = ( 0.7500000 0.0833333 0.0833333 )
150 Si tau( 150) = ( 0.7500000 0.2500000 0.2500000 )
151 Si tau( 151) = ( 0.9166667 0.0833333 0.2500000 )
152 Si tau( 152) = ( 0.9166667 0.2500000 0.0833333 )
153 Si tau( 153) = ( 0.6666667 0.0000000 0.3333333 )
154 Si tau( 154) = ( 0.6666667 0.1666667 0.5000000 )
155 Si tau( 155) = ( 0.8333333 0.0000000 0.5000000 )
156 Si tau( 156) = ( 0.8333333 0.1666667 0.3333333 )
157 Si tau( 157) = ( 0.7500000 0.0833333 0.4166667 )
158 Si tau( 158) = ( 0.7500000 0.2500000 0.5833333 )
159 Si tau( 159) = ( 0.9166667 0.0833333 0.5833333 )
160 Si tau( 160) = ( 0.9166667 0.2500000 0.4166667 )
161 Si tau( 161) = ( 0.6666667 0.0000000 0.6666667 )
162 Si tau( 162) = ( 0.6666667 0.1666667 0.8333333 )
163 Si tau( 163) = ( 0.8333333 0.0000000 0.8333333 )
164 Si tau( 164) = ( 0.8333333 0.1666667 0.6666667 )
165 Si tau( 165) = ( 0.7500000 0.0833333 0.7500000 )
166 Si tau( 166) = ( 0.7500000 0.2500000 0.9166667 )
167 Si tau( 167) = ( 0.9166667 0.0833333 0.9166667 )
168 Si tau( 168) = ( 0.9166667 0.2500000 0.7500000 )
169 Si tau( 169) = ( 0.6666667 0.3333333 0.0000000 )
170 Si tau( 170) = ( 0.6666667 0.5000000 0.1666667 )
171 Si tau( 171) = ( 0.8333333 0.3333333 0.1666667 )
172 Si tau( 172) = ( 0.8333333 0.5000000 0.0000000 )
173 Si tau( 173) = ( 0.7500000 0.4166667 0.0833333 )
174 Si tau( 174) = ( 0.7500000 0.5833333 0.2500000 )
175 Si tau( 175) = ( 0.9166667 0.4166667 0.2500000 )
176 Si tau( 176) = ( 0.9166667 0.5833333 0.0833333 )
177 Si tau( 177) = ( 0.6666667 0.3333333 0.3333333 )
178 Si tau( 178) = ( 0.6666667 0.5000000 0.5000000 )
179 Si tau( 179) = ( 0.8333333 0.3333333 0.5000000 )
180 Si tau( 180) = ( 0.8333333 0.5000000 0.3333333 )
181 Si tau( 181) = ( 0.7500000 0.4166667 0.4166667 )
182 Si tau( 182) = ( 0.7500000 0.5833333 0.5833333 )
183 Si tau( 183) = ( 0.9166667 0.4166667 0.5833333 )
184 Si tau( 184) = ( 0.9166667 0.5833333 0.4166667 )
185 Si tau( 185) = ( 0.6666667 0.3333333 0.6666667 )
186 Si tau( 186) = ( 0.6666667 0.5000000 0.8333333 )
187 Si tau( 187) = ( 0.8333333 0.3333333 0.8333333 )
188 Si tau( 188) = ( 0.8333333 0.5000000 0.6666667 )
189 Si tau( 189) = ( 0.7500000 0.4166667 0.7500000 )
190 Si tau( 190) = ( 0.7500000 0.5833333 0.9166667 )
191 Si tau( 191) = ( 0.9166667 0.4166667 0.9166667 )
192 Si tau( 192) = ( 0.9166667 0.5833333 0.7500000 )
193 Si tau( 193) = ( 0.6666667 0.6666667 0.0000000 )
194 Si tau( 194) = ( 0.6666667 0.8333333 0.1666667 )
195 Si tau( 195) = ( 0.8333333 0.6666667 0.1666667 )
196 Si tau( 196) = ( 0.8333333 0.8333333 0.0000000 )
197 Si tau( 197) = ( 0.7500000 0.7500000 0.0833333 )
198 Si tau( 198) = ( 0.7500000 0.9166667 0.2500000 )
199 Si tau( 199) = ( 0.9166667 0.7500000 0.2500000 )
200 Si tau( 200) = ( 0.9166667 0.9166667 0.0833333 )
201 Si tau( 201) = ( 0.6666667 0.6666667 0.3333333 )
202 Si tau( 202) = ( 0.6666667 0.8333333 0.5000000 )
203 Si tau( 203) = ( 0.8333333 0.6666667 0.5000000 )
204 Si tau( 204) = ( 0.8333333 0.8333333 0.3333333 )
205 Si tau( 205) = ( 0.7500000 0.7500000 0.4166667 )
206 Si tau( 206) = ( 0.7500000 0.9166667 0.5833333 )
207 Si tau( 207) = ( 0.9166667 0.7500000 0.5833333 )
208 Si tau( 208) = ( 0.9166667 0.9166667 0.4166667 )
209 Si tau( 209) = ( 0.6666667 0.6666667 0.6666667 )
210 Si tau( 210) = ( 0.6666667 0.8333333 0.8333333 )
211 Si tau( 211) = ( 0.8333333 0.6666667 0.8333333 )
212 Si tau( 212) = ( 0.8333333 0.8333333 0.6666667 )
213 Si tau( 213) = ( 0.7500000 0.7500000 0.7500000 )
214 Si tau( 214) = ( 0.7500000 0.9166667 0.9166667 )
215 Si tau( 215) = ( 0.9166667 0.7500000 0.9166667 )
216 Si tau( 216) = ( 0.9166667 0.9166667 0.7500000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 1830399 G-vectors FFT dimensions: ( 160, 160, 160)
Smooth grid: 646963 G-vectors FFT dimensions: ( 108, 108, 108)
Estimated max dynamical RAM per process > 742.59 MB
Estimated total dynamical RAM > 29.01 GB
Initial potential from superposition of free atoms
starting charge 863.8792, renormalised to 864.0000
Starting wfcs are 864 randomized atomic wfcs
total cpu time spent up to now is 8.7 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.36E-04, avg # of iterations = 2.0
total cpu time spent up to now is 32.1 secs
total energy = -2466.14583835 Ry
estimated scf accuracy < 5.95575309 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.89E-04, avg # of iterations = 1.0
total cpu time spent up to now is 41.8 secs
total energy = -2466.34936952 Ry
estimated scf accuracy < 0.31157331 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.61E-05, avg # of iterations = 3.0
total cpu time spent up to now is 56.5 secs
total energy = -2466.42966038 Ry
estimated scf accuracy < 0.01026451 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.19E-06, avg # of iterations = 6.0
total cpu time spent up to now is 76.5 secs
total energy = -2466.43742973 Ry
estimated scf accuracy < 0.00151021 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.75E-07, avg # of iterations = 5.0
total cpu time spent up to now is 93.0 secs
total energy = -2466.43806358 Ry
estimated scf accuracy < 0.00053667 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.21E-08, avg # of iterations = 4.0
total cpu time spent up to now is 106.5 secs
total energy = -2466.43815570 Ry
estimated scf accuracy < 0.00008889 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 4.0
total cpu time spent up to now is 121.6 secs
total energy = -2466.43817659 Ry
estimated scf accuracy < 0.00001035 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.20E-09, avg # of iterations = 8.0
total cpu time spent up to now is 138.7 secs
total energy = -2466.43817874 Ry
estimated scf accuracy < 0.00000212 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.45E-10, avg # of iterations = 5.0
total cpu time spent up to now is 154.6 secs
total energy = -2466.43817931 Ry
estimated scf accuracy < 0.00000054 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.25E-11, avg # of iterations = 5.0
total cpu time spent up to now is 168.9 secs
total energy = -2466.43817925 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.25E-11, avg # of iterations = 2.0
total cpu time spent up to now is 180.0 secs
total energy = -2466.43817921 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.35E-11, avg # of iterations = 4.0
total cpu time spent up to now is 193.0 secs
total energy = -2466.43817924 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.62E-12, avg # of iterations = 6.0
total cpu time spent up to now is 212.4 secs
total energy = -2466.43817925 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.62E-12, avg # of iterations = 4.0
total cpu time spent up to now is 225.6 secs
total energy = -2466.43817925 Ry
estimated scf accuracy < 9.2E-09 Ry
iteration # 15 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-12, avg # of iterations = 3.0
total cpu time spent up to now is 238.2 secs
total energy = -2466.43817925 Ry
estimated scf accuracy < 3.6E-09 Ry
iteration # 16 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.20E-13, avg # of iterations = 2.0
total cpu time spent up to now is 250.0 secs
total energy = -2466.43817925 Ry
estimated scf accuracy < 1.4E-09 Ry
iteration # 17 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.62E-13, avg # of iterations = 5.0
total cpu time spent up to now is 262.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 80797 PWs) bands (ev):
-5.7499 -5.2681 -5.2665 -5.2656 -5.2656 -5.2648 -5.2635 -4.8063
-4.8020 -4.8004 -4.8003 -4.8002 -4.8002 -4.8001 -4.8001 -4.8000
-4.7999 -4.7984 -4.7947 -4.3771 -4.3738 -4.3730 -4.3728 -4.3725
-4.3723 -4.3716 -4.3686 -3.8487 -3.8461 -3.8451 -3.8451 -3.8442
-3.8420 -3.4742 -3.4647 -3.4609 -3.4609 -3.4602 -3.4602 -3.4602
-3.4600 -3.4600 -3.4599 -3.4598 -3.4598 -3.4597 -3.4597 -3.4596
-3.4595 -3.4595 -3.4593 -3.4593 -3.4593 -3.4586 -3.4586 -3.4552
-3.4473 -3.2694 -3.2631 -3.2593 -3.2587 -3.2584 -3.2584 -3.2583
-3.2582 -3.2581 -3.2581 -3.2581 -3.2581 -3.2580 -3.2580 -3.2580
-3.2579 -3.2579 -3.2579 -3.2577 -3.2577 -3.2574 -3.2568 -3.2532
-3.2456 -2.4905 -2.4874 -2.4851 -2.4850 -2.4847 -2.4846 -2.4841
-2.4840 -2.4837 -2.4836 -2.4814 -2.4781 -1.6078 -1.6059 -1.6042
-1.6042 -1.6027 -1.6012 -1.4964 -1.4911 -1.4851 -1.4847 -1.4846
-1.4844 -1.4843 -1.4842 -1.4842 -1.4841 -1.4841 -1.4841 -1.4841
-1.4841 -1.4841 -1.4840 -1.4840 -1.4840 -1.4838 -1.4836 -1.4834
-1.4832 -1.4774 -1.4712 -0.5641 -0.5616 -0.5583 -0.5582 -0.5581
-0.5580 -0.5571 -0.5571 -0.5569 -0.5569 -0.5540 -0.5517 -0.4057
-0.3992 -0.3951 -0.3945 -0.3945 -0.3943 -0.3942 -0.3941 -0.3939
-0.3939 -0.3938 -0.3938 -0.3938 -0.3938 -0.3937 -0.3937 -0.3936
-0.3934 -0.3933 -0.3931 -0.3931 -0.3925 -0.3883 -0.3807 0.5599
0.5599 0.5686 0.5688 0.5691 0.5692 0.5692 0.5692 0.5694
0.5694 0.5696 0.5696 0.5697 0.5697 0.5698 0.5698 0.5700
0.5700 0.5700 0.5701 0.5705 0.5706 0.5788 0.5798 0.8751
0.8755 0.8771 0.8779 0.8780 0.8788 0.8805 0.8811 1.2006
1.2010 1.2032 1.2032 1.2056 1.2058 1.7939 1.7973 1.7974
1.7977 1.7978 1.7979 1.7986 1.7987 1.7988 1.7991 1.7992
1.8025 2.4903 2.4932 2.4964 2.4965 2.4966 2.4968 2.4968
2.4970 2.4970 2.4971 2.4995 2.5016 2.5599 2.5637 2.5649
2.5655 2.5662 2.5663 2.5665 2.5666 2.5667 2.5667 2.5667
2.5667 2.5668 2.5668 2.5669 2.5669 2.5669 2.5670 2.5672
2.5672 2.5680 2.5685 2.5700 2.5732 2.6372 2.6374 2.6387
2.6413 2.6417 2.6419 2.6420 2.6420 2.6421 2.6421 2.6422
2.6423 2.6423 2.6425 2.6425 2.6425 2.6426 2.6427 2.6428
2.6429 2.6433 2.6461 2.6481 2.6487 3.3583 3.3598 3.3599
3.3600 3.3601 3.3613 3.4282 3.4302 3.4340 3.4352 3.4358
3.4360 3.4360 3.4362 3.4362 3.4363 3.4363 3.4363 3.4364
3.4364 3.4364 3.4364 3.4365 3.4367 3.4367 3.4370 3.4374
3.4387 3.4427 3.4440 3.7876 3.7933 3.7943 3.7947 3.7948
3.7950 3.7950 3.7950 3.7952 3.7954 3.7957 3.7968 3.7982
3.7987 3.7990 3.8000 3.8002 3.8002 3.8004 3.8004 3.8006
3.8021 3.8030 3.8066 3.9105 3.9118 3.9165 3.9169 3.9172
3.9176 3.9178 3.9178 3.9178 3.9178 3.9179 3.9180 3.9181
3.9182 3.9183 3.9183 3.9184 3.9184 3.9185 3.9191 3.9192
3.9197 3.9251 3.9263 4.0973 4.0990 4.1004 4.1009 4.1009
4.1011 4.1014 4.1016 4.1016 4.1021 4.1038 4.1052 4.1744
4.1771 4.1777 4.1777 4.1787 4.1817 4.4274 4.4329 4.4358
4.4360 4.4361 4.4366 4.4367 4.4369 4.4370 4.4370 4.4371
4.4371 4.4373 4.4373 4.4374 4.4374 4.4374 4.4377 4.4377
4.4382 4.4384 4.4385 4.4421 4.4478 5.0145 5.0198 5.0207
5.0209 5.0211 5.0211 5.0211 5.0213 5.0213 5.0216 5.0224
5.0276 5.2053 5.2127 5.2134 5.2135 5.2137 5.2139 5.2140
5.2142 5.2142 5.2144 5.2145 5.2147 5.2148 5.2150 5.2161
5.2242 5.6432 5.6489 5.6500 5.6501 5.6506 5.6507 5.6507
5.6508 5.6513 5.6514 5.6529 5.6591 6.2146 6.2170 6.2195
highest occupied level (ev): 6.2195
! total energy = -2466.43817925 Ry
estimated scf accuracy < 5.4E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 558.10464627 Ry
hartree contribution = 119.43371011 Ry
xc contribution = -1329.69581009 Ry
ewald contribution = -1814.28072554 Ry
convergence has been achieved in 17 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02857914 0.00000000 0.00000000
atom 2 type 1 force = -0.00090330 -0.00024981 -0.00024981
atom 3 type 1 force = 0.00037803 0.00023258 0.00038886
atom 4 type 1 force = 0.00037803 0.00038886 0.00023258
atom 5 type 1 force = 0.00717709 0.00521306 0.00521306
atom 6 type 1 force = 0.00039973 -0.00011764 -0.00011764
atom 7 type 1 force = 0.00004055 -0.00009609 0.00005121
atom 8 type 1 force = 0.00004055 0.00005121 -0.00009609
atom 9 type 1 force = 0.00005145 -0.00000027 0.00002376
atom 10 type 1 force = 0.00002944 -0.00002276 0.00000595
atom 11 type 1 force = 0.00000055 0.00000000 0.00000000
atom 12 type 1 force = 0.00001855 -0.00006109 0.00003396
atom 13 type 1 force = -0.00002300 0.00001006 -0.00000420
atom 14 type 1 force = -0.00000450 0.00001691 0.00003762
atom 15 type 1 force = 0.00000563 0.00003377 0.00002062
atom 16 type 1 force = -0.00000121 0.00004869 -0.00003126
atom 17 type 1 force = 0.00005145 0.00000027 -0.00002376
atom 18 type 1 force = -0.00089440 0.00020121 -0.00020121
atom 19 type 1 force = 0.00037803 -0.00023258 -0.00038886
atom 20 type 1 force = 0.00001723 -0.00005986 -0.00002000
atom 21 type 1 force = -0.00005963 0.00009440 0.00005954
atom 22 type 1 force = -0.00005963 -0.00005954 -0.00009440
atom 23 type 1 force = -0.00000307 -0.00004079 0.00004079
atom 24 type 1 force = -0.00001437 -0.00000098 0.00000098
atom 25 type 1 force = 0.00005145 0.00002376 -0.00000027
atom 26 type 1 force = 0.00002944 0.00000595 -0.00002276
atom 27 type 1 force = 0.00001855 0.00003396 -0.00006109
atom 28 type 1 force = 0.00000055 0.00000000 0.00000000
atom 29 type 1 force = -0.00002300 -0.00000420 0.00001006
atom 30 type 1 force = -0.00000450 0.00003762 0.00001691
atom 31 type 1 force = -0.00000121 -0.00003126 0.00004869
atom 32 type 1 force = 0.00000563 0.00002062 0.00003377
atom 33 type 1 force = -0.00022360 -0.00002705 -0.00002705
atom 34 type 1 force = -0.00020858 0.00000000 0.00000000
atom 35 type 1 force = -0.00000939 -0.00001465 0.00000190
atom 36 type 1 force = -0.00000939 0.00000190 -0.00001465
atom 37 type 1 force = 0.00014530 -0.00001415 -0.00001415
atom 38 type 1 force = 0.00014530 0.00001415 0.00001415
atom 39 type 1 force = -0.00000131 -0.00000755 0.00000755
atom 40 type 1 force = -0.00000131 0.00000755 -0.00000755
atom 41 type 1 force = -0.00022170 0.00006154 -0.00006154
atom 42 type 1 force = 0.00002944 -0.00000595 0.00002276
atom 43 type 1 force = 0.00001723 0.00002000 0.00005986
atom 44 type 1 force = -0.00000939 -0.00000190 0.00001465
atom 45 type 1 force = -0.00000450 -0.00003762 -0.00001691
atom 46 type 1 force = -0.00002300 0.00000420 -0.00001006
atom 47 type 1 force = 0.00000563 -0.00002062 -0.00003377
atom 48 type 1 force = -0.00000121 0.00003126 -0.00004869
atom 49 type 1 force = 0.00005145 -0.00002376 0.00000027
atom 50 type 1 force = -0.00089440 -0.00020121 0.00020121
atom 51 type 1 force = 0.00001723 -0.00002000 -0.00005986
atom 52 type 1 force = 0.00037803 -0.00038886 -0.00023258
atom 53 type 1 force = -0.00005963 0.00005954 0.00009440
atom 54 type 1 force = -0.00005963 -0.00009440 -0.00005954
atom 55 type 1 force = -0.00001437 0.00000098 -0.00000098
atom 56 type 1 force = -0.00000307 0.00004079 -0.00004079
atom 57 type 1 force = -0.00022170 -0.00006154 0.00006154
atom 58 type 1 force = 0.00002944 0.00002276 -0.00000595
atom 59 type 1 force = -0.00000939 0.00001465 -0.00000190
atom 60 type 1 force = 0.00001723 0.00005986 0.00002000
atom 61 type 1 force = -0.00000450 -0.00001691 -0.00003762
atom 62 type 1 force = -0.00002300 -0.00001006 0.00000420
atom 63 type 1 force = -0.00000121 -0.00004869 0.00003126
atom 64 type 1 force = 0.00000563 -0.00003377 -0.00002062
atom 65 type 1 force = -0.00022360 0.00002705 0.00002705
atom 66 type 1 force = -0.00090330 0.00024981 0.00024981
atom 67 type 1 force = 0.00001855 -0.00003396 0.00006109
atom 68 type 1 force = 0.00001855 0.00006109 -0.00003396
atom 69 type 1 force = 0.00039973 0.00011764 0.00011764
atom 70 type 1 force = 0.00717709 -0.00521306 -0.00521306
atom 71 type 1 force = 0.00004055 -0.00005121 0.00009609
atom 72 type 1 force = 0.00004055 0.00009609 -0.00005121
atom 73 type 1 force = 0.00003263 0.00000000 0.00000000
atom 74 type 1 force = 0.00000641 -0.00000126 -0.00000126
atom 75 type 1 force = 0.00000332 -0.00000516 -0.00002303
atom 76 type 1 force = 0.00000332 -0.00002303 -0.00000516
atom 77 type 1 force = -0.00000792 0.00001708 0.00001708
atom 78 type 1 force = -0.00002748 -0.00000881 -0.00000881
atom 79 type 1 force = 0.00000933 0.00003780 0.00000347
atom 80 type 1 force = 0.00000933 0.00000347 0.00003780
atom 81 type 1 force = 0.00002841 0.00004716 0.00004810
atom 82 type 1 force = 0.00001577 -0.00004802 -0.00000498
atom 83 type 1 force = 0.00000611 0.00000000 0.00000000
atom 84 type 1 force = -0.00000854 -0.00001912 0.00002056
atom 85 type 1 force = -0.00000243 0.00000687 -0.00000752
atom 86 type 1 force = -0.00002865 0.00000972 -0.00000012
atom 87 type 1 force = 0.00001947 0.00001305 0.00001348
atom 88 type 1 force = 0.00000509 -0.00000787 -0.00003328
atom 89 type 1 force = 0.00002841 -0.00004716 -0.00004810
atom 90 type 1 force = 0.00000671 0.00001208 -0.00001208
atom 91 type 1 force = 0.00000332 0.00000516 0.00002303
atom 92 type 1 force = -0.00000617 -0.00001368 -0.00001369
atom 93 type 1 force = -0.00002450 -0.00000485 0.00000462
atom 94 type 1 force = -0.00002450 -0.00000462 0.00000485
atom 95 type 1 force = 0.00001388 0.00000474 -0.00000474
atom 96 type 1 force = 0.00001818 0.00000883 -0.00000883
atom 97 type 1 force = 0.00002841 0.00004810 0.00004716
atom 98 type 1 force = 0.00001577 -0.00000498 -0.00004802
atom 99 type 1 force = -0.00000854 0.00002056 -0.00001912
atom 100 type 1 force = 0.00000611 0.00000000 0.00000000
atom 101 type 1 force = -0.00000243 -0.00000752 0.00000687
atom 102 type 1 force = -0.00002865 -0.00000012 0.00000972
atom 103 type 1 force = 0.00000509 -0.00003328 -0.00000787
atom 104 type 1 force = 0.00001947 0.00001348 0.00001305
atom 105 type 1 force = 0.00001963 0.00000379 0.00000379
atom 106 type 1 force = 0.00002579 0.00000000 0.00000000
atom 107 type 1 force = 0.00000104 0.00002310 -0.00000041
atom 108 type 1 force = 0.00000104 -0.00000041 0.00002310
atom 109 type 1 force = -0.00000814 -0.00000828 -0.00000828
atom 110 type 1 force = -0.00000814 0.00000828 0.00000828
atom 111 type 1 force = 0.00001307 -0.00001232 0.00001232
atom 112 type 1 force = 0.00001307 0.00001232 -0.00001232
atom 113 type 1 force = 0.00002012 0.00000487 -0.00000487
atom 114 type 1 force = 0.00001577 0.00000498 0.00004802
atom 115 type 1 force = -0.00000617 0.00001369 0.00001368
atom 116 type 1 force = 0.00000104 0.00000041 -0.00002310
atom 117 type 1 force = -0.00002865 0.00000012 -0.00000972
atom 118 type 1 force = -0.00000243 0.00000752 -0.00000687
atom 119 type 1 force = 0.00001947 -0.00001348 -0.00001305
atom 120 type 1 force = 0.00000509 0.00003328 0.00000787
atom 121 type 1 force = 0.00002841 -0.00004810 -0.00004716
atom 122 type 1 force = 0.00000671 -0.00001208 0.00001208
atom 123 type 1 force = -0.00000617 -0.00001369 -0.00001368
atom 124 type 1 force = 0.00000332 0.00002303 0.00000516
atom 125 type 1 force = -0.00002450 0.00000462 -0.00000485
atom 126 type 1 force = -0.00002450 0.00000485 -0.00000462
atom 127 type 1 force = 0.00001818 -0.00000883 0.00000883
atom 128 type 1 force = 0.00001388 -0.00000474 0.00000474
atom 129 type 1 force = 0.00002012 -0.00000487 0.00000487
atom 130 type 1 force = 0.00001577 0.00004802 0.00000498
atom 131 type 1 force = 0.00000104 -0.00002310 0.00000041
atom 132 type 1 force = -0.00000617 0.00001368 0.00001369
atom 133 type 1 force = -0.00002865 -0.00000972 0.00000012
atom 134 type 1 force = -0.00000243 -0.00000687 0.00000752
atom 135 type 1 force = 0.00000509 0.00000787 0.00003328
atom 136 type 1 force = 0.00001947 -0.00001305 -0.00001348
atom 137 type 1 force = 0.00001963 -0.00000379 -0.00000379
atom 138 type 1 force = 0.00000641 0.00000126 0.00000126
atom 139 type 1 force = -0.00000854 -0.00002056 0.00001912
atom 140 type 1 force = -0.00000854 0.00001912 -0.00002056
atom 141 type 1 force = -0.00002748 0.00000881 0.00000881
atom 142 type 1 force = -0.00000792 -0.00001708 -0.00001708
atom 143 type 1 force = 0.00000933 -0.00000347 -0.00003780
atom 144 type 1 force = 0.00000933 -0.00003780 -0.00000347
atom 145 type 1 force = -0.00001325 0.00000000 0.00000000
atom 146 type 1 force = -0.00001498 -0.00003459 -0.00003459
atom 147 type 1 force = 0.00039255 0.00021887 -0.00040532
atom 148 type 1 force = 0.00039255 -0.00040532 0.00021887
atom 149 type 1 force = -0.00000541 0.00007634 0.00007634
atom 150 type 1 force = -0.00001417 0.00000106 0.00000106
atom 151 type 1 force = -0.00008802 -0.00006542 0.00005764
atom 152 type 1 force = -0.00008802 0.00005764 -0.00006542
atom 153 type 1 force = -0.00000621 0.00004212 -0.00001288
atom 154 type 1 force = -0.00001711 0.00001533 -0.00000287
atom 155 type 1 force = 0.00004691 0.00000000 0.00000000
atom 156 type 1 force = 0.00004033 0.00004063 0.00000154
atom 157 type 1 force = 0.00000738 -0.00000168 -0.00001278
atom 158 type 1 force = -0.00000099 -0.00004872 0.00001353
atom 159 type 1 force = -0.00004458 0.00001198 0.00001651
atom 160 type 1 force = -0.00003754 -0.00001863 0.00000462
atom 161 type 1 force = -0.00000621 -0.00004212 0.00001288
atom 162 type 1 force = -0.00001323 -0.00001991 0.00001991
atom 163 type 1 force = 0.00039255 -0.00021887 0.00040532
atom 164 type 1 force = 0.00004005 0.00003961 0.00001295
atom 165 type 1 force = 0.00003452 0.00013949 0.00004614
atom 166 type 1 force = 0.00003452 -0.00004614 -0.00013949
atom 167 type 1 force = 0.00680438 -0.00449332 0.00449332
atom 168 type 1 force = 0.00034185 0.00011819 -0.00011819
atom 169 type 1 force = -0.00000621 -0.00001288 0.00004212
atom 170 type 1 force = -0.00001711 -0.00000287 0.00001533
atom 171 type 1 force = 0.00004033 0.00000154 0.00004063
atom 172 type 1 force = 0.00004691 0.00000000 0.00000000
atom 173 type 1 force = 0.00000738 -0.00001278 -0.00000168
atom 174 type 1 force = -0.00000099 0.00001353 -0.00004872
atom 175 type 1 force = -0.00003754 0.00000462 -0.00001863
atom 176 type 1 force = -0.00004458 0.00001651 0.00001198
atom 177 type 1 force = -0.00000239 0.00001820 0.00001820
atom 178 type 1 force = -0.00001977 0.00000000 0.00000000
atom 179 type 1 force = 0.00002380 0.00004849 0.00000404
atom 180 type 1 force = 0.00002380 0.00000404 0.00004849
atom 181 type 1 force = -0.00000268 -0.00002527 -0.00002527
atom 182 type 1 force = -0.00000268 0.00002527 0.00002527
atom 183 type 1 force = 0.00012150 -0.00000776 0.00000776
atom 184 type 1 force = 0.00012150 0.00000776 -0.00000776
atom 185 type 1 force = -0.00000103 0.00001764 -0.00001764
atom 186 type 1 force = -0.00001711 0.00000287 -0.00001533
atom 187 type 1 force = 0.00004005 -0.00001295 -0.00003961
atom 188 type 1 force = 0.00002380 -0.00000404 -0.00004849
atom 189 type 1 force = -0.00000099 -0.00001353 0.00004872
atom 190 type 1 force = 0.00000738 0.00001278 0.00000168
atom 191 type 1 force = -0.00004458 -0.00001651 -0.00001198
atom 192 type 1 force = -0.00003754 -0.00000462 0.00001863
atom 193 type 1 force = -0.00000621 0.00001288 -0.00004212
atom 194 type 1 force = -0.00001323 0.00001991 -0.00001991
atom 195 type 1 force = 0.00004005 0.00001295 0.00003961
atom 196 type 1 force = 0.00039255 0.00040532 -0.00021887
atom 197 type 1 force = 0.00003452 0.00004614 0.00013949
atom 198 type 1 force = 0.00003452 -0.00013949 -0.00004614
atom 199 type 1 force = 0.00034185 -0.00011819 0.00011819
atom 200 type 1 force = 0.00680438 0.00449332 -0.00449332
atom 201 type 1 force = -0.00000103 -0.00001764 0.00001764
atom 202 type 1 force = -0.00001711 -0.00001533 0.00000287
atom 203 type 1 force = 0.00002380 -0.00004849 -0.00000404
atom 204 type 1 force = 0.00004005 -0.00003961 -0.00001295
atom 205 type 1 force = -0.00000099 0.00004872 -0.00001353
atom 206 type 1 force = 0.00000738 0.00000168 0.00001278
atom 207 type 1 force = -0.00003754 0.00001863 -0.00000462
atom 208 type 1 force = -0.00004458 -0.00001198 -0.00001651
atom 209 type 1 force = -0.00000239 -0.00001820 -0.00001820
atom 210 type 1 force = -0.00001498 0.00003459 0.00003459
atom 211 type 1 force = 0.00004033 -0.00000154 -0.00004063
atom 212 type 1 force = 0.00004033 -0.00004063 -0.00000154
atom 213 type 1 force = -0.00001417 -0.00000106 -0.00000106
atom 214 type 1 force = -0.00000541 -0.00007634 -0.00007634
atom 215 type 1 force = -0.00008802 -0.00005764 0.00006542
atom 216 type 1 force = -0.00008802 0.00006542 -0.00005764
Total force = 0.034784 Total SCF correction = 0.000051
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 21.21
0.00014412 0.00000000 0.00000000 21.20 0.00 0.00
0.00000000 0.00014425 0.00000136 0.00 21.22 0.20
0.00000000 0.00000136 0.00014425 0.00 0.20 21.22
Writing all to output data dir ./tmp/si216_us.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 7.97s CPU 8.51s WALL ( 1 calls)
electrons : 244.10s CPU 254.31s WALL ( 1 calls)
forces : 6.61s CPU 7.11s WALL ( 1 calls)
stress : 49.68s CPU 50.39s WALL ( 1 calls)
Called by init_run:
wfcinit : 6.26s CPU 6.61s WALL ( 1 calls)
potinit : 0.11s CPU 0.14s WALL ( 1 calls)
hinit0 : 0.11s CPU 0.12s WALL ( 1 calls)
Called by electrons:
c_bands : 201.13s CPU 205.92s WALL ( 18 calls)
sum_band : 31.58s CPU 34.77s WALL ( 18 calls)
v_of_rho : 1.95s CPU 2.07s WALL ( 18 calls)
newd : 9.39s CPU 11.54s WALL ( 18 calls)
mix_rho : 0.38s CPU 0.41s WALL ( 18 calls)
Called by c_bands:
init_us_2 : 7.64s CPU 7.83s WALL ( 38 calls)
cegterg : 192.98s CPU 197.67s WALL ( 18 calls)
Called by *egterg:
cdiaghg : 12.95s CPU 13.28s WALL ( 88 calls)
h_psi : 98.66s CPU 100.97s WALL ( 90 calls)
s_psi : 39.67s CPU 40.16s WALL ( 90 calls)
g_psi : 0.34s CPU 0.35s WALL ( 71 calls)
Called by h_psi:
h_psi:calbec : 40.69s CPU 41.94s WALL ( 90 calls)
vloc_psi : 17.91s CPU 18.15s WALL ( 90 calls)
add_vuspsi : 39.43s CPU 40.02s WALL ( 90 calls)
General routines
calbec : 66.45s CPU 68.50s WALL ( 125 calls)
fft : 1.04s CPU 1.22s WALL ( 258 calls)
ffts : 0.05s CPU 0.06s WALL ( 36 calls)
fftw : 18.38s CPU 18.63s WALL ( 53664 calls)
interpolate : 0.12s CPU 0.14s WALL ( 18 calls)
Parallel routines
PWSCF : 5m 8.78s CPU 5m21.26s WALL
This run was terminated on: 5:37:49 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
최종 개선본 출력 — E = -2466.43817925 Ry · SCF 17회 · 247.5 s · |F|max 0.028579
Program PWSCF v.7.6 starts on 20Oct2026 at 6:12:33
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161190 MiB available memory on the printing compute node when the environment starts
Reading input from si216_us.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
R & G space division: proc/nbgrp/npool/nimage = 40
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 452 225 56 45756 16171 2019
Max 453 227 58 45762 16178 2023
Sum 18081 9041 2249 1830399 646963 80797
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 30.7836 a.u.
unit-cell volume = 29171.5734 (a.u.)^3
number of atoms/cell = 216
number of atomic types = 1
number of electrons = 864.00
number of Kohn-Sham states= 432
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 30.783639 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file:
/home/mino/fq/pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: fa25574f73a70a4139f2adfbefec430c
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0033333 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.0000000 0.1666667 0.1666667 )
3 Si tau( 3) = ( 0.1666667 0.0000000 0.1666667 )
4 Si tau( 4) = ( 0.1666667 0.1666667 0.0000000 )
5 Si tau( 5) = ( 0.0833333 0.0833333 0.0833333 )
6 Si tau( 6) = ( 0.0833333 0.2500000 0.2500000 )
7 Si tau( 7) = ( 0.2500000 0.0833333 0.2500000 )
8 Si tau( 8) = ( 0.2500000 0.2500000 0.0833333 )
9 Si tau( 9) = ( 0.0000000 0.0000000 0.3333333 )
10 Si tau( 10) = ( 0.0000000 0.1666667 0.5000000 )
11 Si tau( 11) = ( 0.1666667 0.0000000 0.5000000 )
12 Si tau( 12) = ( 0.1666667 0.1666667 0.3333333 )
13 Si tau( 13) = ( 0.0833333 0.0833333 0.4166667 )
14 Si tau( 14) = ( 0.0833333 0.2500000 0.5833333 )
15 Si tau( 15) = ( 0.2500000 0.0833333 0.5833333 )
16 Si tau( 16) = ( 0.2500000 0.2500000 0.4166667 )
17 Si tau( 17) = ( 0.0000000 0.0000000 0.6666667 )
18 Si tau( 18) = ( 0.0000000 0.1666667 0.8333333 )
19 Si tau( 19) = ( 0.1666667 0.0000000 0.8333333 )
20 Si tau( 20) = ( 0.1666667 0.1666667 0.6666667 )
21 Si tau( 21) = ( 0.0833333 0.0833333 0.7500000 )
22 Si tau( 22) = ( 0.0833333 0.2500000 0.9166667 )
23 Si tau( 23) = ( 0.2500000 0.0833333 0.9166667 )
24 Si tau( 24) = ( 0.2500000 0.2500000 0.7500000 )
25 Si tau( 25) = ( 0.0000000 0.3333333 0.0000000 )
26 Si tau( 26) = ( 0.0000000 0.5000000 0.1666667 )
27 Si tau( 27) = ( 0.1666667 0.3333333 0.1666667 )
28 Si tau( 28) = ( 0.1666667 0.5000000 0.0000000 )
29 Si tau( 29) = ( 0.0833333 0.4166667 0.0833333 )
30 Si tau( 30) = ( 0.0833333 0.5833333 0.2500000 )
31 Si tau( 31) = ( 0.2500000 0.4166667 0.2500000 )
32 Si tau( 32) = ( 0.2500000 0.5833333 0.0833333 )
33 Si tau( 33) = ( 0.0000000 0.3333333 0.3333333 )
34 Si tau( 34) = ( 0.0000000 0.5000000 0.5000000 )
35 Si tau( 35) = ( 0.1666667 0.3333333 0.5000000 )
36 Si tau( 36) = ( 0.1666667 0.5000000 0.3333333 )
37 Si tau( 37) = ( 0.0833333 0.4166667 0.4166667 )
38 Si tau( 38) = ( 0.0833333 0.5833333 0.5833333 )
39 Si tau( 39) = ( 0.2500000 0.4166667 0.5833333 )
40 Si tau( 40) = ( 0.2500000 0.5833333 0.4166667 )
41 Si tau( 41) = ( 0.0000000 0.3333333 0.6666667 )
42 Si tau( 42) = ( 0.0000000 0.5000000 0.8333333 )
43 Si tau( 43) = ( 0.1666667 0.3333333 0.8333333 )
44 Si tau( 44) = ( 0.1666667 0.5000000 0.6666667 )
45 Si tau( 45) = ( 0.0833333 0.4166667 0.7500000 )
46 Si tau( 46) = ( 0.0833333 0.5833333 0.9166667 )
47 Si tau( 47) = ( 0.2500000 0.4166667 0.9166667 )
48 Si tau( 48) = ( 0.2500000 0.5833333 0.7500000 )
49 Si tau( 49) = ( 0.0000000 0.6666667 0.0000000 )
50 Si tau( 50) = ( 0.0000000 0.8333333 0.1666667 )
51 Si tau( 51) = ( 0.1666667 0.6666667 0.1666667 )
52 Si tau( 52) = ( 0.1666667 0.8333333 0.0000000 )
53 Si tau( 53) = ( 0.0833333 0.7500000 0.0833333 )
54 Si tau( 54) = ( 0.0833333 0.9166667 0.2500000 )
55 Si tau( 55) = ( 0.2500000 0.7500000 0.2500000 )
56 Si tau( 56) = ( 0.2500000 0.9166667 0.0833333 )
57 Si tau( 57) = ( 0.0000000 0.6666667 0.3333333 )
58 Si tau( 58) = ( 0.0000000 0.8333333 0.5000000 )
59 Si tau( 59) = ( 0.1666667 0.6666667 0.5000000 )
60 Si tau( 60) = ( 0.1666667 0.8333333 0.3333333 )
61 Si tau( 61) = ( 0.0833333 0.7500000 0.4166667 )
62 Si tau( 62) = ( 0.0833333 0.9166667 0.5833333 )
63 Si tau( 63) = ( 0.2500000 0.7500000 0.5833333 )
64 Si tau( 64) = ( 0.2500000 0.9166667 0.4166667 )
65 Si tau( 65) = ( 0.0000000 0.6666667 0.6666667 )
66 Si tau( 66) = ( 0.0000000 0.8333333 0.8333333 )
67 Si tau( 67) = ( 0.1666667 0.6666667 0.8333333 )
68 Si tau( 68) = ( 0.1666667 0.8333333 0.6666667 )
69 Si tau( 69) = ( 0.0833333 0.7500000 0.7500000 )
70 Si tau( 70) = ( 0.0833333 0.9166667 0.9166667 )
71 Si tau( 71) = ( 0.2500000 0.7500000 0.9166667 )
72 Si tau( 72) = ( 0.2500000 0.9166667 0.7500000 )
73 Si tau( 73) = ( 0.3333333 0.0000000 0.0000000 )
74 Si tau( 74) = ( 0.3333333 0.1666667 0.1666667 )
75 Si tau( 75) = ( 0.5000000 0.0000000 0.1666667 )
76 Si tau( 76) = ( 0.5000000 0.1666667 0.0000000 )
77 Si tau( 77) = ( 0.4166667 0.0833333 0.0833333 )
78 Si tau( 78) = ( 0.4166667 0.2500000 0.2500000 )
79 Si tau( 79) = ( 0.5833333 0.0833333 0.2500000 )
80 Si tau( 80) = ( 0.5833333 0.2500000 0.0833333 )
81 Si tau( 81) = ( 0.3333333 0.0000000 0.3333333 )
82 Si tau( 82) = ( 0.3333333 0.1666667 0.5000000 )
83 Si tau( 83) = ( 0.5000000 0.0000000 0.5000000 )
84 Si tau( 84) = ( 0.5000000 0.1666667 0.3333333 )
85 Si tau( 85) = ( 0.4166667 0.0833333 0.4166667 )
86 Si tau( 86) = ( 0.4166667 0.2500000 0.5833333 )
87 Si tau( 87) = ( 0.5833333 0.0833333 0.5833333 )
88 Si tau( 88) = ( 0.5833333 0.2500000 0.4166667 )
89 Si tau( 89) = ( 0.3333333 0.0000000 0.6666667 )
90 Si tau( 90) = ( 0.3333333 0.1666667 0.8333333 )
91 Si tau( 91) = ( 0.5000000 0.0000000 0.8333333 )
92 Si tau( 92) = ( 0.5000000 0.1666667 0.6666667 )
93 Si tau( 93) = ( 0.4166667 0.0833333 0.7500000 )
94 Si tau( 94) = ( 0.4166667 0.2500000 0.9166667 )
95 Si tau( 95) = ( 0.5833333 0.0833333 0.9166667 )
96 Si tau( 96) = ( 0.5833333 0.2500000 0.7500000 )
97 Si tau( 97) = ( 0.3333333 0.3333333 0.0000000 )
98 Si tau( 98) = ( 0.3333333 0.5000000 0.1666667 )
99 Si tau( 99) = ( 0.5000000 0.3333333 0.1666667 )
100 Si tau( 100) = ( 0.5000000 0.5000000 0.0000000 )
101 Si tau( 101) = ( 0.4166667 0.4166667 0.0833333 )
102 Si tau( 102) = ( 0.4166667 0.5833333 0.2500000 )
103 Si tau( 103) = ( 0.5833333 0.4166667 0.2500000 )
104 Si tau( 104) = ( 0.5833333 0.5833333 0.0833333 )
105 Si tau( 105) = ( 0.3333333 0.3333333 0.3333333 )
106 Si tau( 106) = ( 0.3333333 0.5000000 0.5000000 )
107 Si tau( 107) = ( 0.5000000 0.3333333 0.5000000 )
108 Si tau( 108) = ( 0.5000000 0.5000000 0.3333333 )
109 Si tau( 109) = ( 0.4166667 0.4166667 0.4166667 )
110 Si tau( 110) = ( 0.4166667 0.5833333 0.5833333 )
111 Si tau( 111) = ( 0.5833333 0.4166667 0.5833333 )
112 Si tau( 112) = ( 0.5833333 0.5833333 0.4166667 )
113 Si tau( 113) = ( 0.3333333 0.3333333 0.6666667 )
114 Si tau( 114) = ( 0.3333333 0.5000000 0.8333333 )
115 Si tau( 115) = ( 0.5000000 0.3333333 0.8333333 )
116 Si tau( 116) = ( 0.5000000 0.5000000 0.6666667 )
117 Si tau( 117) = ( 0.4166667 0.4166667 0.7500000 )
118 Si tau( 118) = ( 0.4166667 0.5833333 0.9166667 )
119 Si tau( 119) = ( 0.5833333 0.4166667 0.9166667 )
120 Si tau( 120) = ( 0.5833333 0.5833333 0.7500000 )
121 Si tau( 121) = ( 0.3333333 0.6666667 0.0000000 )
122 Si tau( 122) = ( 0.3333333 0.8333333 0.1666667 )
123 Si tau( 123) = ( 0.5000000 0.6666667 0.1666667 )
124 Si tau( 124) = ( 0.5000000 0.8333333 0.0000000 )
125 Si tau( 125) = ( 0.4166667 0.7500000 0.0833333 )
126 Si tau( 126) = ( 0.4166667 0.9166667 0.2500000 )
127 Si tau( 127) = ( 0.5833333 0.7500000 0.2500000 )
128 Si tau( 128) = ( 0.5833333 0.9166667 0.0833333 )
129 Si tau( 129) = ( 0.3333333 0.6666667 0.3333333 )
130 Si tau( 130) = ( 0.3333333 0.8333333 0.5000000 )
131 Si tau( 131) = ( 0.5000000 0.6666667 0.5000000 )
132 Si tau( 132) = ( 0.5000000 0.8333333 0.3333333 )
133 Si tau( 133) = ( 0.4166667 0.7500000 0.4166667 )
134 Si tau( 134) = ( 0.4166667 0.9166667 0.5833333 )
135 Si tau( 135) = ( 0.5833333 0.7500000 0.5833333 )
136 Si tau( 136) = ( 0.5833333 0.9166667 0.4166667 )
137 Si tau( 137) = ( 0.3333333 0.6666667 0.6666667 )
138 Si tau( 138) = ( 0.3333333 0.8333333 0.8333333 )
139 Si tau( 139) = ( 0.5000000 0.6666667 0.8333333 )
140 Si tau( 140) = ( 0.5000000 0.8333333 0.6666667 )
141 Si tau( 141) = ( 0.4166667 0.7500000 0.7500000 )
142 Si tau( 142) = ( 0.4166667 0.9166667 0.9166667 )
143 Si tau( 143) = ( 0.5833333 0.7500000 0.9166667 )
144 Si tau( 144) = ( 0.5833333 0.9166667 0.7500000 )
145 Si tau( 145) = ( 0.6666667 0.0000000 0.0000000 )
146 Si tau( 146) = ( 0.6666667 0.1666667 0.1666667 )
147 Si tau( 147) = ( 0.8333333 0.0000000 0.1666667 )
148 Si tau( 148) = ( 0.8333333 0.1666667 0.0000000 )
149 Si tau( 149) = ( 0.7500000 0.0833333 0.0833333 )
150 Si tau( 150) = ( 0.7500000 0.2500000 0.2500000 )
151 Si tau( 151) = ( 0.9166667 0.0833333 0.2500000 )
152 Si tau( 152) = ( 0.9166667 0.2500000 0.0833333 )
153 Si tau( 153) = ( 0.6666667 0.0000000 0.3333333 )
154 Si tau( 154) = ( 0.6666667 0.1666667 0.5000000 )
155 Si tau( 155) = ( 0.8333333 0.0000000 0.5000000 )
156 Si tau( 156) = ( 0.8333333 0.1666667 0.3333333 )
157 Si tau( 157) = ( 0.7500000 0.0833333 0.4166667 )
158 Si tau( 158) = ( 0.7500000 0.2500000 0.5833333 )
159 Si tau( 159) = ( 0.9166667 0.0833333 0.5833333 )
160 Si tau( 160) = ( 0.9166667 0.2500000 0.4166667 )
161 Si tau( 161) = ( 0.6666667 0.0000000 0.6666667 )
162 Si tau( 162) = ( 0.6666667 0.1666667 0.8333333 )
163 Si tau( 163) = ( 0.8333333 0.0000000 0.8333333 )
164 Si tau( 164) = ( 0.8333333 0.1666667 0.6666667 )
165 Si tau( 165) = ( 0.7500000 0.0833333 0.7500000 )
166 Si tau( 166) = ( 0.7500000 0.2500000 0.9166667 )
167 Si tau( 167) = ( 0.9166667 0.0833333 0.9166667 )
168 Si tau( 168) = ( 0.9166667 0.2500000 0.7500000 )
169 Si tau( 169) = ( 0.6666667 0.3333333 0.0000000 )
170 Si tau( 170) = ( 0.6666667 0.5000000 0.1666667 )
171 Si tau( 171) = ( 0.8333333 0.3333333 0.1666667 )
172 Si tau( 172) = ( 0.8333333 0.5000000 0.0000000 )
173 Si tau( 173) = ( 0.7500000 0.4166667 0.0833333 )
174 Si tau( 174) = ( 0.7500000 0.5833333 0.2500000 )
175 Si tau( 175) = ( 0.9166667 0.4166667 0.2500000 )
176 Si tau( 176) = ( 0.9166667 0.5833333 0.0833333 )
177 Si tau( 177) = ( 0.6666667 0.3333333 0.3333333 )
178 Si tau( 178) = ( 0.6666667 0.5000000 0.5000000 )
179 Si tau( 179) = ( 0.8333333 0.3333333 0.5000000 )
180 Si tau( 180) = ( 0.8333333 0.5000000 0.3333333 )
181 Si tau( 181) = ( 0.7500000 0.4166667 0.4166667 )
182 Si tau( 182) = ( 0.7500000 0.5833333 0.5833333 )
183 Si tau( 183) = ( 0.9166667 0.4166667 0.5833333 )
184 Si tau( 184) = ( 0.9166667 0.5833333 0.4166667 )
185 Si tau( 185) = ( 0.6666667 0.3333333 0.6666667 )
186 Si tau( 186) = ( 0.6666667 0.5000000 0.8333333 )
187 Si tau( 187) = ( 0.8333333 0.3333333 0.8333333 )
188 Si tau( 188) = ( 0.8333333 0.5000000 0.6666667 )
189 Si tau( 189) = ( 0.7500000 0.4166667 0.7500000 )
190 Si tau( 190) = ( 0.7500000 0.5833333 0.9166667 )
191 Si tau( 191) = ( 0.9166667 0.4166667 0.9166667 )
192 Si tau( 192) = ( 0.9166667 0.5833333 0.7500000 )
193 Si tau( 193) = ( 0.6666667 0.6666667 0.0000000 )
194 Si tau( 194) = ( 0.6666667 0.8333333 0.1666667 )
195 Si tau( 195) = ( 0.8333333 0.6666667 0.1666667 )
196 Si tau( 196) = ( 0.8333333 0.8333333 0.0000000 )
197 Si tau( 197) = ( 0.7500000 0.7500000 0.0833333 )
198 Si tau( 198) = ( 0.7500000 0.9166667 0.2500000 )
199 Si tau( 199) = ( 0.9166667 0.7500000 0.2500000 )
200 Si tau( 200) = ( 0.9166667 0.9166667 0.0833333 )
201 Si tau( 201) = ( 0.6666667 0.6666667 0.3333333 )
202 Si tau( 202) = ( 0.6666667 0.8333333 0.5000000 )
203 Si tau( 203) = ( 0.8333333 0.6666667 0.5000000 )
204 Si tau( 204) = ( 0.8333333 0.8333333 0.3333333 )
205 Si tau( 205) = ( 0.7500000 0.7500000 0.4166667 )
206 Si tau( 206) = ( 0.7500000 0.9166667 0.5833333 )
207 Si tau( 207) = ( 0.9166667 0.7500000 0.5833333 )
208 Si tau( 208) = ( 0.9166667 0.9166667 0.4166667 )
209 Si tau( 209) = ( 0.6666667 0.6666667 0.6666667 )
210 Si tau( 210) = ( 0.6666667 0.8333333 0.8333333 )
211 Si tau( 211) = ( 0.8333333 0.6666667 0.8333333 )
212 Si tau( 212) = ( 0.8333333 0.8333333 0.6666667 )
213 Si tau( 213) = ( 0.7500000 0.7500000 0.7500000 )
214 Si tau( 214) = ( 0.7500000 0.9166667 0.9166667 )
215 Si tau( 215) = ( 0.9166667 0.7500000 0.9166667 )
216 Si tau( 216) = ( 0.9166667 0.9166667 0.7500000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 1830399 G-vectors FFT dimensions: ( 160, 160, 160)
Smooth grid: 646963 G-vectors FFT dimensions: ( 108, 108, 108)
Estimated max dynamical RAM per process > 742.59 MB
Estimated total dynamical RAM > 29.01 GB
Initial potential from superposition of free atoms
starting charge 863.8792, renormalised to 864.0000
Starting wfcs are 864 randomized atomic wfcs
total cpu time spent up to now is 8.2 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.36E-04, avg # of iterations = 2.0
total cpu time spent up to now is 28.8 secs
total energy = -2466.14583835 Ry
estimated scf accuracy < 5.95575309 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.89E-04, avg # of iterations = 1.0
total cpu time spent up to now is 37.7 secs
total energy = -2466.34936952 Ry
estimated scf accuracy < 0.31157331 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.61E-05, avg # of iterations = 3.0
total cpu time spent up to now is 50.7 secs
total energy = -2466.42966038 Ry
estimated scf accuracy < 0.01026451 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.19E-06, avg # of iterations = 6.0
total cpu time spent up to now is 68.6 secs
total energy = -2466.43742973 Ry
estimated scf accuracy < 0.00151021 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.75E-07, avg # of iterations = 5.0
total cpu time spent up to now is 83.3 secs
total energy = -2466.43806358 Ry
estimated scf accuracy < 0.00053667 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.21E-08, avg # of iterations = 4.0
total cpu time spent up to now is 95.5 secs
total energy = -2466.43815570 Ry
estimated scf accuracy < 0.00008889 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 4.0
total cpu time spent up to now is 109.0 secs
total energy = -2466.43817659 Ry
estimated scf accuracy < 0.00001035 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.20E-09, avg # of iterations = 8.0
total cpu time spent up to now is 124.0 secs
total energy = -2466.43817874 Ry
estimated scf accuracy < 0.00000212 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.45E-10, avg # of iterations = 5.0
total cpu time spent up to now is 138.2 secs
total energy = -2466.43817931 Ry
estimated scf accuracy < 0.00000054 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.25E-11, avg # of iterations = 5.0
total cpu time spent up to now is 150.9 secs
total energy = -2466.43817925 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.25E-11, avg # of iterations = 2.0
total cpu time spent up to now is 160.9 secs
total energy = -2466.43817921 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.35E-11, avg # of iterations = 4.0
total cpu time spent up to now is 172.7 secs
total energy = -2466.43817924 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.62E-12, avg # of iterations = 6.0
total cpu time spent up to now is 190.0 secs
total energy = -2466.43817925 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.62E-12, avg # of iterations = 4.0
total cpu time spent up to now is 201.8 secs
total energy = -2466.43817925 Ry
estimated scf accuracy < 9.2E-09 Ry
iteration # 15 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-12, avg # of iterations = 3.0
total cpu time spent up to now is 213.2 secs
total energy = -2466.43817925 Ry
estimated scf accuracy < 3.6E-09 Ry
iteration # 16 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.20E-13, avg # of iterations = 2.0
total cpu time spent up to now is 223.8 secs
total energy = -2466.43817925 Ry
estimated scf accuracy < 1.4E-09 Ry
iteration # 17 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.62E-13, avg # of iterations = 5.0
total cpu time spent up to now is 235.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 80797 PWs) bands (ev):
-5.7499 -5.2681 -5.2665 -5.2656 -5.2656 -5.2648 -5.2635 -4.8063
-4.8020 -4.8004 -4.8003 -4.8002 -4.8002 -4.8001 -4.8001 -4.8000
-4.7999 -4.7984 -4.7947 -4.3771 -4.3738 -4.3730 -4.3728 -4.3725
-4.3723 -4.3716 -4.3686 -3.8487 -3.8461 -3.8451 -3.8451 -3.8442
-3.8420 -3.4742 -3.4647 -3.4609 -3.4609 -3.4602 -3.4602 -3.4602
-3.4600 -3.4600 -3.4599 -3.4598 -3.4598 -3.4597 -3.4597 -3.4596
-3.4595 -3.4595 -3.4593 -3.4593 -3.4593 -3.4586 -3.4586 -3.4552
-3.4473 -3.2694 -3.2631 -3.2593 -3.2587 -3.2584 -3.2584 -3.2583
-3.2582 -3.2581 -3.2581 -3.2581 -3.2581 -3.2580 -3.2580 -3.2580
-3.2579 -3.2579 -3.2579 -3.2577 -3.2577 -3.2574 -3.2568 -3.2532
-3.2456 -2.4905 -2.4874 -2.4851 -2.4850 -2.4847 -2.4846 -2.4841
-2.4840 -2.4837 -2.4836 -2.4814 -2.4781 -1.6078 -1.6059 -1.6042
-1.6042 -1.6027 -1.6012 -1.4964 -1.4911 -1.4851 -1.4847 -1.4846
-1.4844 -1.4843 -1.4842 -1.4842 -1.4841 -1.4841 -1.4841 -1.4841
-1.4841 -1.4841 -1.4840 -1.4840 -1.4840 -1.4838 -1.4836 -1.4834
-1.4832 -1.4774 -1.4712 -0.5641 -0.5616 -0.5583 -0.5582 -0.5581
-0.5580 -0.5571 -0.5571 -0.5569 -0.5569 -0.5540 -0.5517 -0.4057
-0.3992 -0.3951 -0.3945 -0.3945 -0.3943 -0.3942 -0.3941 -0.3939
-0.3939 -0.3938 -0.3938 -0.3938 -0.3938 -0.3937 -0.3937 -0.3936
-0.3934 -0.3933 -0.3931 -0.3931 -0.3925 -0.3883 -0.3807 0.5599
0.5599 0.5686 0.5688 0.5691 0.5692 0.5692 0.5692 0.5694
0.5694 0.5696 0.5696 0.5697 0.5697 0.5698 0.5698 0.5700
0.5700 0.5700 0.5701 0.5705 0.5706 0.5788 0.5798 0.8751
0.8755 0.8771 0.8779 0.8780 0.8788 0.8805 0.8811 1.2006
1.2010 1.2032 1.2032 1.2056 1.2058 1.7939 1.7973 1.7974
1.7977 1.7978 1.7979 1.7986 1.7987 1.7988 1.7991 1.7992
1.8025 2.4903 2.4932 2.4964 2.4965 2.4966 2.4968 2.4968
2.4970 2.4970 2.4971 2.4995 2.5016 2.5599 2.5637 2.5649
2.5655 2.5662 2.5663 2.5665 2.5666 2.5667 2.5667 2.5667
2.5667 2.5668 2.5668 2.5669 2.5669 2.5669 2.5670 2.5672
2.5672 2.5680 2.5685 2.5700 2.5732 2.6372 2.6374 2.6387
2.6413 2.6417 2.6419 2.6420 2.6420 2.6421 2.6421 2.6422
2.6423 2.6423 2.6425 2.6425 2.6425 2.6426 2.6427 2.6428
2.6429 2.6433 2.6461 2.6481 2.6487 3.3583 3.3598 3.3599
3.3600 3.3601 3.3613 3.4282 3.4302 3.4340 3.4352 3.4358
3.4360 3.4360 3.4362 3.4362 3.4363 3.4363 3.4363 3.4364
3.4364 3.4364 3.4364 3.4365 3.4367 3.4367 3.4370 3.4374
3.4387 3.4427 3.4440 3.7876 3.7933 3.7943 3.7947 3.7948
3.7950 3.7950 3.7950 3.7952 3.7954 3.7957 3.7968 3.7982
3.7987 3.7990 3.8000 3.8002 3.8002 3.8004 3.8004 3.8006
3.8021 3.8030 3.8066 3.9105 3.9118 3.9165 3.9169 3.9172
3.9176 3.9178 3.9178 3.9178 3.9178 3.9179 3.9180 3.9181
3.9182 3.9183 3.9183 3.9184 3.9184 3.9185 3.9191 3.9192
3.9197 3.9251 3.9263 4.0973 4.0990 4.1004 4.1009 4.1009
4.1011 4.1014 4.1016 4.1016 4.1021 4.1038 4.1052 4.1744
4.1771 4.1777 4.1777 4.1787 4.1817 4.4274 4.4329 4.4358
4.4360 4.4361 4.4366 4.4367 4.4369 4.4370 4.4370 4.4371
4.4371 4.4373 4.4373 4.4374 4.4374 4.4374 4.4377 4.4377
4.4382 4.4384 4.4385 4.4421 4.4478 5.0145 5.0198 5.0207
5.0209 5.0211 5.0211 5.0211 5.0213 5.0213 5.0216 5.0224
5.0276 5.2053 5.2127 5.2134 5.2135 5.2137 5.2139 5.2140
5.2142 5.2142 5.2144 5.2145 5.2147 5.2148 5.2150 5.2161
5.2242 5.6432 5.6489 5.6500 5.6501 5.6506 5.6507 5.6507
5.6508 5.6513 5.6514 5.6529 5.6591 6.2146 6.2170 6.2195
highest occupied level (ev): 6.2195
! total energy = -2466.43817925 Ry
estimated scf accuracy < 5.4E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 558.10464627 Ry
hartree contribution = 119.43371011 Ry
xc contribution = -1329.69581009 Ry
ewald contribution = -1814.28072554 Ry
convergence has been achieved in 17 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02857913 0.00000000 0.00000000
atom 2 type 1 force = -0.00090330 -0.00024981 -0.00024981
atom 3 type 1 force = 0.00037803 0.00023258 0.00038886
atom 4 type 1 force = 0.00037803 0.00038886 0.00023258
atom 5 type 1 force = 0.00717709 0.00521306 0.00521306
atom 6 type 1 force = 0.00039973 -0.00011764 -0.00011764
atom 7 type 1 force = 0.00004055 -0.00009609 0.00005121
atom 8 type 1 force = 0.00004055 0.00005121 -0.00009609
atom 9 type 1 force = 0.00005145 -0.00000027 0.00002376
atom 10 type 1 force = 0.00002944 -0.00002276 0.00000595
atom 11 type 1 force = 0.00000055 0.00000000 0.00000000
atom 12 type 1 force = 0.00001855 -0.00006109 0.00003396
atom 13 type 1 force = -0.00002300 0.00001006 -0.00000420
atom 14 type 1 force = -0.00000450 0.00001691 0.00003762
atom 15 type 1 force = 0.00000563 0.00003377 0.00002062
atom 16 type 1 force = -0.00000121 0.00004869 -0.00003126
atom 17 type 1 force = 0.00005145 0.00000027 -0.00002376
atom 18 type 1 force = -0.00089440 0.00020121 -0.00020121
atom 19 type 1 force = 0.00037803 -0.00023258 -0.00038886
atom 20 type 1 force = 0.00001723 -0.00005986 -0.00002000
atom 21 type 1 force = -0.00005964 0.00009440 0.00005954
atom 22 type 1 force = -0.00005964 -0.00005954 -0.00009440
atom 23 type 1 force = -0.00000307 -0.00004079 0.00004079
atom 24 type 1 force = -0.00001437 -0.00000098 0.00000098
atom 25 type 1 force = 0.00005145 0.00002376 -0.00000027
atom 26 type 1 force = 0.00002944 0.00000595 -0.00002276
atom 27 type 1 force = 0.00001855 0.00003396 -0.00006109
atom 28 type 1 force = 0.00000055 0.00000000 0.00000000
atom 29 type 1 force = -0.00002300 -0.00000420 0.00001006
atom 30 type 1 force = -0.00000450 0.00003762 0.00001691
atom 31 type 1 force = -0.00000121 -0.00003126 0.00004869
atom 32 type 1 force = 0.00000563 0.00002062 0.00003377
atom 33 type 1 force = -0.00022360 -0.00002705 -0.00002705
atom 34 type 1 force = -0.00020858 0.00000000 0.00000000
atom 35 type 1 force = -0.00000939 -0.00001465 0.00000190
atom 36 type 1 force = -0.00000939 0.00000190 -0.00001465
atom 37 type 1 force = 0.00014530 -0.00001415 -0.00001415
atom 38 type 1 force = 0.00014530 0.00001415 0.00001415
atom 39 type 1 force = -0.00000131 -0.00000755 0.00000755
atom 40 type 1 force = -0.00000131 0.00000755 -0.00000755
atom 41 type 1 force = -0.00022171 0.00006154 -0.00006154
atom 42 type 1 force = 0.00002944 -0.00000595 0.00002276
atom 43 type 1 force = 0.00001723 0.00002000 0.00005986
atom 44 type 1 force = -0.00000939 -0.00000190 0.00001465
atom 45 type 1 force = -0.00000450 -0.00003762 -0.00001691
atom 46 type 1 force = -0.00002300 0.00000420 -0.00001006
atom 47 type 1 force = 0.00000563 -0.00002062 -0.00003377
atom 48 type 1 force = -0.00000121 0.00003126 -0.00004869
atom 49 type 1 force = 0.00005145 -0.00002376 0.00000027
atom 50 type 1 force = -0.00089440 -0.00020121 0.00020121
atom 51 type 1 force = 0.00001723 -0.00002000 -0.00005986
atom 52 type 1 force = 0.00037803 -0.00038886 -0.00023258
atom 53 type 1 force = -0.00005964 0.00005954 0.00009440
atom 54 type 1 force = -0.00005964 -0.00009440 -0.00005954
atom 55 type 1 force = -0.00001437 0.00000098 -0.00000098
atom 56 type 1 force = -0.00000307 0.00004079 -0.00004079
atom 57 type 1 force = -0.00022171 -0.00006154 0.00006154
atom 58 type 1 force = 0.00002944 0.00002276 -0.00000595
atom 59 type 1 force = -0.00000939 0.00001465 -0.00000190
atom 60 type 1 force = 0.00001723 0.00005986 0.00002000
atom 61 type 1 force = -0.00000450 -0.00001691 -0.00003762
atom 62 type 1 force = -0.00002300 -0.00001006 0.00000420
atom 63 type 1 force = -0.00000121 -0.00004869 0.00003126
atom 64 type 1 force = 0.00000563 -0.00003377 -0.00002062
atom 65 type 1 force = -0.00022360 0.00002705 0.00002705
atom 66 type 1 force = -0.00090330 0.00024981 0.00024981
atom 67 type 1 force = 0.00001855 -0.00003396 0.00006109
atom 68 type 1 force = 0.00001855 0.00006109 -0.00003396
atom 69 type 1 force = 0.00039973 0.00011764 0.00011764
atom 70 type 1 force = 0.00717709 -0.00521306 -0.00521306
atom 71 type 1 force = 0.00004055 -0.00005121 0.00009609
atom 72 type 1 force = 0.00004055 0.00009609 -0.00005121
atom 73 type 1 force = 0.00003263 0.00000000 0.00000000
atom 74 type 1 force = 0.00000641 -0.00000126 -0.00000126
atom 75 type 1 force = 0.00000332 -0.00000516 -0.00002303
atom 76 type 1 force = 0.00000332 -0.00002303 -0.00000516
atom 77 type 1 force = -0.00000792 0.00001708 0.00001708
atom 78 type 1 force = -0.00002748 -0.00000881 -0.00000881
atom 79 type 1 force = 0.00000933 0.00003780 0.00000347
atom 80 type 1 force = 0.00000933 0.00000347 0.00003780
atom 81 type 1 force = 0.00002841 0.00004716 0.00004810
atom 82 type 1 force = 0.00001577 -0.00004802 -0.00000498
atom 83 type 1 force = 0.00000611 0.00000000 0.00000000
atom 84 type 1 force = -0.00000854 -0.00001912 0.00002056
atom 85 type 1 force = -0.00000243 0.00000688 -0.00000752
atom 86 type 1 force = -0.00002865 0.00000972 -0.00000012
atom 87 type 1 force = 0.00001947 0.00001305 0.00001348
atom 88 type 1 force = 0.00000509 -0.00000787 -0.00003328
atom 89 type 1 force = 0.00002841 -0.00004716 -0.00004810
atom 90 type 1 force = 0.00000671 0.00001208 -0.00001208
atom 91 type 1 force = 0.00000332 0.00000516 0.00002303
atom 92 type 1 force = -0.00000617 -0.00001368 -0.00001370
atom 93 type 1 force = -0.00002450 -0.00000485 0.00000462
atom 94 type 1 force = -0.00002450 -0.00000462 0.00000485
atom 95 type 1 force = 0.00001389 0.00000474 -0.00000474
atom 96 type 1 force = 0.00001819 0.00000883 -0.00000883
atom 97 type 1 force = 0.00002841 0.00004810 0.00004716
atom 98 type 1 force = 0.00001577 -0.00000498 -0.00004802
atom 99 type 1 force = -0.00000854 0.00002056 -0.00001912
atom 100 type 1 force = 0.00000611 0.00000000 0.00000000
atom 101 type 1 force = -0.00000243 -0.00000752 0.00000688
atom 102 type 1 force = -0.00002865 -0.00000012 0.00000972
atom 103 type 1 force = 0.00000509 -0.00003328 -0.00000787
atom 104 type 1 force = 0.00001947 0.00001348 0.00001305
atom 105 type 1 force = 0.00001963 0.00000379 0.00000379
atom 106 type 1 force = 0.00002579 0.00000000 0.00000000
atom 107 type 1 force = 0.00000104 0.00002310 -0.00000041
atom 108 type 1 force = 0.00000104 -0.00000041 0.00002310
atom 109 type 1 force = -0.00000814 -0.00000828 -0.00000828
atom 110 type 1 force = -0.00000814 0.00000828 0.00000828
atom 111 type 1 force = 0.00001307 -0.00001232 0.00001232
atom 112 type 1 force = 0.00001307 0.00001232 -0.00001232
atom 113 type 1 force = 0.00002012 0.00000487 -0.00000487
atom 114 type 1 force = 0.00001577 0.00000498 0.00004802
atom 115 type 1 force = -0.00000617 0.00001370 0.00001368
atom 116 type 1 force = 0.00000104 0.00000041 -0.00002310
atom 117 type 1 force = -0.00002865 0.00000012 -0.00000972
atom 118 type 1 force = -0.00000243 0.00000752 -0.00000688
atom 119 type 1 force = 0.00001947 -0.00001348 -0.00001305
atom 120 type 1 force = 0.00000509 0.00003328 0.00000787
atom 121 type 1 force = 0.00002841 -0.00004810 -0.00004716
atom 122 type 1 force = 0.00000671 -0.00001208 0.00001208
atom 123 type 1 force = -0.00000617 -0.00001370 -0.00001368
atom 124 type 1 force = 0.00000332 0.00002303 0.00000516
atom 125 type 1 force = -0.00002450 0.00000462 -0.00000485
atom 126 type 1 force = -0.00002450 0.00000485 -0.00000462
atom 127 type 1 force = 0.00001819 -0.00000883 0.00000883
atom 128 type 1 force = 0.00001389 -0.00000474 0.00000474
atom 129 type 1 force = 0.00002012 -0.00000487 0.00000487
atom 130 type 1 force = 0.00001577 0.00004802 0.00000498
atom 131 type 1 force = 0.00000104 -0.00002310 0.00000041
atom 132 type 1 force = -0.00000617 0.00001368 0.00001370
atom 133 type 1 force = -0.00002865 -0.00000972 0.00000012
atom 134 type 1 force = -0.00000243 -0.00000688 0.00000752
atom 135 type 1 force = 0.00000509 0.00000787 0.00003328
atom 136 type 1 force = 0.00001947 -0.00001305 -0.00001348
atom 137 type 1 force = 0.00001963 -0.00000379 -0.00000379
atom 138 type 1 force = 0.00000641 0.00000126 0.00000126
atom 139 type 1 force = -0.00000854 -0.00002056 0.00001912
atom 140 type 1 force = -0.00000854 0.00001912 -0.00002056
atom 141 type 1 force = -0.00002748 0.00000881 0.00000881
atom 142 type 1 force = -0.00000792 -0.00001708 -0.00001708
atom 143 type 1 force = 0.00000933 -0.00000347 -0.00003780
atom 144 type 1 force = 0.00000933 -0.00003780 -0.00000347
atom 145 type 1 force = -0.00001325 0.00000000 0.00000000
atom 146 type 1 force = -0.00001498 -0.00003459 -0.00003459
atom 147 type 1 force = 0.00039255 0.00021887 -0.00040532
atom 148 type 1 force = 0.00039255 -0.00040532 0.00021887
atom 149 type 1 force = -0.00000541 0.00007634 0.00007634
atom 150 type 1 force = -0.00001417 0.00000106 0.00000106
atom 151 type 1 force = -0.00008802 -0.00006542 0.00005764
atom 152 type 1 force = -0.00008802 0.00005764 -0.00006542
atom 153 type 1 force = -0.00000621 0.00004212 -0.00001288
atom 154 type 1 force = -0.00001711 0.00001533 -0.00000287
atom 155 type 1 force = 0.00004691 0.00000000 0.00000000
atom 156 type 1 force = 0.00004033 0.00004063 0.00000154
atom 157 type 1 force = 0.00000738 -0.00000168 -0.00001278
atom 158 type 1 force = -0.00000099 -0.00004872 0.00001353
atom 159 type 1 force = -0.00004458 0.00001198 0.00001651
atom 160 type 1 force = -0.00003754 -0.00001863 0.00000462
atom 161 type 1 force = -0.00000621 -0.00004212 0.00001288
atom 162 type 1 force = -0.00001323 -0.00001991 0.00001991
atom 163 type 1 force = 0.00039255 -0.00021887 0.00040532
atom 164 type 1 force = 0.00004005 0.00003961 0.00001295
atom 165 type 1 force = 0.00003452 0.00013949 0.00004613
atom 166 type 1 force = 0.00003452 -0.00004613 -0.00013949
atom 167 type 1 force = 0.00680438 -0.00449332 0.00449332
atom 168 type 1 force = 0.00034185 0.00011819 -0.00011819
atom 169 type 1 force = -0.00000621 -0.00001288 0.00004212
atom 170 type 1 force = -0.00001711 -0.00000287 0.00001533
atom 171 type 1 force = 0.00004033 0.00000154 0.00004063
atom 172 type 1 force = 0.00004691 0.00000000 0.00000000
atom 173 type 1 force = 0.00000738 -0.00001278 -0.00000168
atom 174 type 1 force = -0.00000099 0.00001353 -0.00004872
atom 175 type 1 force = -0.00003754 0.00000462 -0.00001863
atom 176 type 1 force = -0.00004458 0.00001651 0.00001198
atom 177 type 1 force = -0.00000239 0.00001820 0.00001820
atom 178 type 1 force = -0.00001977 0.00000000 0.00000000
atom 179 type 1 force = 0.00002380 0.00004849 0.00000404
atom 180 type 1 force = 0.00002380 0.00000404 0.00004849
atom 181 type 1 force = -0.00000268 -0.00002528 -0.00002528
atom 182 type 1 force = -0.00000268 0.00002528 0.00002528
atom 183 type 1 force = 0.00012151 -0.00000776 0.00000776
atom 184 type 1 force = 0.00012151 0.00000776 -0.00000776
atom 185 type 1 force = -0.00000102 0.00001764 -0.00001764
atom 186 type 1 force = -0.00001711 0.00000287 -0.00001533
atom 187 type 1 force = 0.00004005 -0.00001295 -0.00003961
atom 188 type 1 force = 0.00002380 -0.00000404 -0.00004849
atom 189 type 1 force = -0.00000099 -0.00001353 0.00004872
atom 190 type 1 force = 0.00000738 0.00001278 0.00000168
atom 191 type 1 force = -0.00004458 -0.00001651 -0.00001198
atom 192 type 1 force = -0.00003754 -0.00000462 0.00001863
atom 193 type 1 force = -0.00000621 0.00001288 -0.00004212
atom 194 type 1 force = -0.00001323 0.00001991 -0.00001991
atom 195 type 1 force = 0.00004005 0.00001295 0.00003961
atom 196 type 1 force = 0.00039255 0.00040532 -0.00021887
atom 197 type 1 force = 0.00003452 0.00004613 0.00013949
atom 198 type 1 force = 0.00003452 -0.00013949 -0.00004613
atom 199 type 1 force = 0.00034185 -0.00011819 0.00011819
atom 200 type 1 force = 0.00680438 0.00449332 -0.00449332
atom 201 type 1 force = -0.00000102 -0.00001764 0.00001764
atom 202 type 1 force = -0.00001711 -0.00001533 0.00000287
atom 203 type 1 force = 0.00002380 -0.00004849 -0.00000404
atom 204 type 1 force = 0.00004005 -0.00003961 -0.00001295
atom 205 type 1 force = -0.00000099 0.00004872 -0.00001353
atom 206 type 1 force = 0.00000738 0.00000168 0.00001278
atom 207 type 1 force = -0.00003754 0.00001863 -0.00000462
atom 208 type 1 force = -0.00004458 -0.00001198 -0.00001651
atom 209 type 1 force = -0.00000239 -0.00001820 -0.00001820
atom 210 type 1 force = -0.00001498 0.00003459 0.00003459
atom 211 type 1 force = 0.00004033 -0.00000154 -0.00004063
atom 212 type 1 force = 0.00004033 -0.00004063 -0.00000154
atom 213 type 1 force = -0.00001417 -0.00000106 -0.00000106
atom 214 type 1 force = -0.00000541 -0.00007634 -0.00007634
atom 215 type 1 force = -0.00008802 -0.00005764 0.00006542
atom 216 type 1 force = -0.00008802 0.00006542 -0.00005764
Total force = 0.034784 Total SCF correction = 0.000051
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 21.21
0.00014412 0.00000000 0.00000000 21.20 0.00 0.00
0.00000000 0.00014425 0.00000136 0.00 21.22 0.20
0.00000000 0.00000136 0.00014425 0.00 0.20 21.22
Writing all to output data dir ./tmp/si216_us.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 8.12s CPU 8.09s WALL ( 1 calls)
electrons : 244.15s CPU 227.23s WALL ( 1 calls)
forces : 4.69s CPU 4.79s WALL ( 1 calls)
stress : 6.27s CPU 6.43s WALL ( 1 calls)
Called by init_run:
wfcinit : 6.32s CPU 6.22s WALL ( 1 calls)
potinit : 0.11s CPU 0.14s WALL ( 1 calls)
hinit0 : 0.11s CPU 0.12s WALL ( 1 calls)
Called by electrons:
c_bands : 201.71s CPU 183.86s WALL ( 18 calls)
sum_band : 29.21s CPU 29.81s WALL ( 18 calls)
v_of_rho : 1.98s CPU 2.11s WALL ( 18 calls)
newd : 11.30s CPU 11.43s WALL ( 18 calls)
mix_rho : 0.39s CPU 0.41s WALL ( 18 calls)
Called by c_bands:
init_us_2 : 3.99s CPU 4.11s WALL ( 38 calls)
cegterg : 197.19s CPU 179.29s WALL ( 18 calls)
Called by *egterg:
cdiaghg : 28.05s CPU 6.98s WALL ( 88 calls)
h_psi : 96.13s CPU 97.92s WALL ( 90 calls)
s_psi : 39.99s CPU 40.40s WALL ( 90 calls)
g_psi : 0.22s CPU 0.22s WALL ( 71 calls)
Called by h_psi:
h_psi:calbec : 40.56s CPU 41.77s WALL ( 90 calls)
vloc_psi : 16.38s CPU 16.53s WALL ( 90 calls)
add_vuspsi : 38.51s CPU 38.87s WALL ( 90 calls)
General routines
calbec : 55.29s CPU 56.93s WALL ( 110 calls)
fft : 1.08s CPU 1.29s WALL ( 258 calls)
ffts : 0.03s CPU 0.05s WALL ( 36 calls)
interpolate : 0.11s CPU 0.14s WALL ( 18 calls)
Parallel routines
PWSCF : 4m23.69s CPU 4m 7.49s WALL
This run was terminated on: 6:16:41 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Si USPP 512 — Si USPP 크기 계열
입력 파일 si512_us.in
&control calculation='scf', prefix='si512_us', outdir='./tmp', pseudo_dir='../pseudo' tprnfor=.true., tstress=.true. / &system ibrav=0, nat=512, ntyp=1 ecutwfc=30, ecutrho=240 / &electrons conv_thr=1d-9 / ATOMIC_SPECIES Si 28.086 Si.pbe-n-rrkjus_psl.1.0.0.UPF CELL_PARAMETERS angstrom 21.72 0 0 0 21.72 0 0 0 21.72 ATOMIC_POSITIONS crystal Si 0.00250000 0.00000000 0.00000000 Si 0.00000000 0.12500000 0.12500000 Si 0.12500000 0.00000000 0.12500000 Si 0.12500000 0.12500000 0.00000000 Si 0.06250000 0.06250000 0.06250000 Si 0.06250000 0.18750000 0.18750000 Si 0.18750000 0.06250000 0.18750000 Si 0.18750000 0.18750000 0.06250000 Si 0.00000000 0.00000000 0.25000000 Si 0.00000000 0.12500000 0.37500000 Si 0.12500000 0.00000000 0.37500000 Si 0.12500000 0.12500000 0.25000000 Si 0.06250000 0.06250000 0.31250000 Si 0.06250000 0.18750000 0.43750000 Si 0.18750000 0.06250000 0.43750000 Si 0.18750000 0.18750000 0.31250000 Si 0.00000000 0.00000000 0.50000000 Si 0.00000000 0.12500000 0.62500000 Si 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0.87500000 Si 0.62500000 0.75000000 0.87500000 Si 0.62500000 0.87500000 0.75000000 Si 0.56250000 0.81250000 0.81250000 Si 0.56250000 0.93750000 0.93750000 Si 0.68750000 0.81250000 0.93750000 Si 0.68750000 0.93750000 0.81250000 Si 0.75000000 0.00000000 0.00000000 Si 0.75000000 0.12500000 0.12500000 Si 0.87500000 0.00000000 0.12500000 Si 0.87500000 0.12500000 0.00000000 Si 0.81250000 0.06250000 0.06250000 Si 0.81250000 0.18750000 0.18750000 Si 0.93750000 0.06250000 0.18750000 Si 0.93750000 0.18750000 0.06250000 Si 0.75000000 0.00000000 0.25000000 Si 0.75000000 0.12500000 0.37500000 Si 0.87500000 0.00000000 0.37500000 Si 0.87500000 0.12500000 0.25000000 Si 0.81250000 0.06250000 0.31250000 Si 0.81250000 0.18750000 0.43750000 Si 0.93750000 0.06250000 0.43750000 Si 0.93750000 0.18750000 0.31250000 Si 0.75000000 0.00000000 0.50000000 Si 0.75000000 0.12500000 0.62500000 Si 0.87500000 0.00000000 0.62500000 Si 0.87500000 0.12500000 0.50000000 Si 0.81250000 0.06250000 0.56250000 Si 0.81250000 0.18750000 0.68750000 Si 0.93750000 0.06250000 0.68750000 Si 0.93750000 0.18750000 0.56250000 Si 0.75000000 0.00000000 0.75000000 Si 0.75000000 0.12500000 0.87500000 Si 0.87500000 0.00000000 0.87500000 Si 0.87500000 0.12500000 0.75000000 Si 0.81250000 0.06250000 0.81250000 Si 0.81250000 0.18750000 0.93750000 Si 0.93750000 0.06250000 0.93750000 Si 0.93750000 0.18750000 0.81250000 Si 0.75000000 0.25000000 0.00000000 Si 0.75000000 0.37500000 0.12500000 Si 0.87500000 0.25000000 0.12500000 Si 0.87500000 0.37500000 0.00000000 Si 0.81250000 0.31250000 0.06250000 Si 0.81250000 0.43750000 0.18750000 Si 0.93750000 0.31250000 0.18750000 Si 0.93750000 0.43750000 0.06250000 Si 0.75000000 0.25000000 0.25000000 Si 0.75000000 0.37500000 0.37500000 Si 0.87500000 0.25000000 0.37500000 Si 0.87500000 0.37500000 0.25000000 Si 0.81250000 0.31250000 0.31250000 Si 0.81250000 0.43750000 0.43750000 Si 0.93750000 0.31250000 0.43750000 Si 0.93750000 0.43750000 0.31250000 Si 0.75000000 0.25000000 0.50000000 Si 0.75000000 0.37500000 0.62500000 Si 0.87500000 0.25000000 0.62500000 Si 0.87500000 0.37500000 0.50000000 Si 0.81250000 0.31250000 0.56250000 Si 0.81250000 0.43750000 0.68750000 Si 0.93750000 0.31250000 0.68750000 Si 0.93750000 0.43750000 0.56250000 Si 0.75000000 0.25000000 0.75000000 Si 0.75000000 0.37500000 0.87500000 Si 0.87500000 0.25000000 0.87500000 Si 0.87500000 0.37500000 0.75000000 Si 0.81250000 0.31250000 0.81250000 Si 0.81250000 0.43750000 0.93750000 Si 0.93750000 0.31250000 0.93750000 Si 0.93750000 0.43750000 0.81250000 Si 0.75000000 0.50000000 0.00000000 Si 0.75000000 0.62500000 0.12500000 Si 0.87500000 0.50000000 0.12500000 Si 0.87500000 0.62500000 0.00000000 Si 0.81250000 0.56250000 0.06250000 Si 0.81250000 0.68750000 0.18750000 Si 0.93750000 0.56250000 0.18750000 Si 0.93750000 0.68750000 0.06250000 Si 0.75000000 0.50000000 0.25000000 Si 0.75000000 0.62500000 0.37500000 Si 0.87500000 0.50000000 0.37500000 Si 0.87500000 0.62500000 0.25000000 Si 0.81250000 0.56250000 0.31250000 Si 0.81250000 0.68750000 0.43750000 Si 0.93750000 0.56250000 0.43750000 Si 0.93750000 0.68750000 0.31250000 Si 0.75000000 0.50000000 0.50000000 Si 0.75000000 0.62500000 0.62500000 Si 0.87500000 0.50000000 0.62500000 Si 0.87500000 0.62500000 0.50000000 Si 0.81250000 0.56250000 0.56250000 Si 0.81250000 0.68750000 0.68750000 Si 0.93750000 0.56250000 0.68750000 Si 0.93750000 0.68750000 0.56250000 Si 0.75000000 0.50000000 0.75000000 Si 0.75000000 0.62500000 0.87500000 Si 0.87500000 0.50000000 0.87500000 Si 0.87500000 0.62500000 0.75000000 Si 0.81250000 0.56250000 0.81250000 Si 0.81250000 0.68750000 0.93750000 Si 0.93750000 0.56250000 0.93750000 Si 0.93750000 0.68750000 0.81250000 Si 0.75000000 0.75000000 0.00000000 Si 0.75000000 0.87500000 0.12500000 Si 0.87500000 0.75000000 0.12500000 Si 0.87500000 0.87500000 0.00000000 Si 0.81250000 0.81250000 0.06250000 Si 0.81250000 0.93750000 0.18750000 Si 0.93750000 0.81250000 0.18750000 Si 0.93750000 0.93750000 0.06250000 Si 0.75000000 0.75000000 0.25000000 Si 0.75000000 0.87500000 0.37500000 Si 0.87500000 0.75000000 0.37500000 Si 0.87500000 0.87500000 0.25000000 Si 0.81250000 0.81250000 0.31250000 Si 0.81250000 0.93750000 0.43750000 Si 0.93750000 0.81250000 0.43750000 Si 0.93750000 0.93750000 0.31250000 Si 0.75000000 0.75000000 0.50000000 Si 0.75000000 0.87500000 0.62500000 Si 0.87500000 0.75000000 0.62500000 Si 0.87500000 0.87500000 0.50000000 Si 0.81250000 0.81250000 0.56250000 Si 0.81250000 0.93750000 0.68750000 Si 0.93750000 0.81250000 0.68750000 Si 0.93750000 0.93750000 0.56250000 Si 0.75000000 0.75000000 0.75000000 Si 0.75000000 0.87500000 0.87500000 Si 0.87500000 0.75000000 0.87500000 Si 0.87500000 0.87500000 0.75000000 Si 0.81250000 0.81250000 0.81250000 Si 0.81250000 0.93750000 0.93750000 Si 0.93750000 0.81250000 0.93750000 Si 0.93750000 0.93750000 0.81250000 K_POINTS automatic 1 1 1 0 0 0
원본 QE 7.6 출력 — E = -5846.83805642 Ry · SCF 22회 · 3578.3 s · |F|max 0.028446
Program PWSCF v.7.6 starts on 19Oct2026 at 15:58: 9
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
148256 MiB available memory on the printing compute node when the environment starts
Reading input from si512_us.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
R & G space division: proc/nbgrp/npool/nimage = 40
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 804 401 100 108530 38343 4792
Max 805 402 101 108535 38348 4795
Sum 32177 16077 4017 4341267 1533851 191735
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 41.0449 a.u.
unit-cell volume = 69147.4333 (a.u.)^3
number of atoms/cell = 512
number of atomic types = 1
number of electrons = 2048.00
number of Kohn-Sham states= 1024
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 41.044851 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file:
/home/mino/fq/pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: fa25574f73a70a4139f2adfbefec430c
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0025000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.0000000 0.1250000 0.1250000 )
3 Si tau( 3) = ( 0.1250000 0.0000000 0.1250000 )
4 Si tau( 4) = ( 0.1250000 0.1250000 0.0000000 )
5 Si tau( 5) = ( 0.0625000 0.0625000 0.0625000 )
6 Si tau( 6) = ( 0.0625000 0.1875000 0.1875000 )
7 Si tau( 7) = ( 0.1875000 0.0625000 0.1875000 )
8 Si tau( 8) = ( 0.1875000 0.1875000 0.0625000 )
9 Si tau( 9) = ( 0.0000000 0.0000000 0.2500000 )
10 Si tau( 10) = ( 0.0000000 0.1250000 0.3750000 )
11 Si tau( 11) = ( 0.1250000 0.0000000 0.3750000 )
12 Si tau( 12) = ( 0.1250000 0.1250000 0.2500000 )
13 Si tau( 13) = ( 0.0625000 0.0625000 0.3125000 )
14 Si tau( 14) = ( 0.0625000 0.1875000 0.4375000 )
15 Si tau( 15) = ( 0.1875000 0.0625000 0.4375000 )
16 Si tau( 16) = ( 0.1875000 0.1875000 0.3125000 )
17 Si tau( 17) = ( 0.0000000 0.0000000 0.5000000 )
18 Si tau( 18) = ( 0.0000000 0.1250000 0.6250000 )
19 Si tau( 19) = ( 0.1250000 0.0000000 0.6250000 )
20 Si tau( 20) = ( 0.1250000 0.1250000 0.5000000 )
21 Si tau( 21) = ( 0.0625000 0.0625000 0.5625000 )
22 Si tau( 22) = ( 0.0625000 0.1875000 0.6875000 )
23 Si tau( 23) = ( 0.1875000 0.0625000 0.6875000 )
24 Si tau( 24) = ( 0.1875000 0.1875000 0.5625000 )
25 Si tau( 25) = ( 0.0000000 0.0000000 0.7500000 )
26 Si tau( 26) = ( 0.0000000 0.1250000 0.8750000 )
27 Si tau( 27) = ( 0.1250000 0.0000000 0.8750000 )
28 Si tau( 28) = ( 0.1250000 0.1250000 0.7500000 )
29 Si tau( 29) = ( 0.0625000 0.0625000 0.8125000 )
30 Si tau( 30) = ( 0.0625000 0.1875000 0.9375000 )
31 Si tau( 31) = ( 0.1875000 0.0625000 0.9375000 )
32 Si tau( 32) = ( 0.1875000 0.1875000 0.8125000 )
33 Si tau( 33) = ( 0.0000000 0.2500000 0.0000000 )
34 Si tau( 34) = ( 0.0000000 0.3750000 0.1250000 )
35 Si tau( 35) = ( 0.1250000 0.2500000 0.1250000 )
36 Si tau( 36) = ( 0.1250000 0.3750000 0.0000000 )
37 Si tau( 37) = ( 0.0625000 0.3125000 0.0625000 )
38 Si tau( 38) = ( 0.0625000 0.4375000 0.1875000 )
39 Si tau( 39) = ( 0.1875000 0.3125000 0.1875000 )
40 Si tau( 40) = ( 0.1875000 0.4375000 0.0625000 )
41 Si tau( 41) = ( 0.0000000 0.2500000 0.2500000 )
42 Si tau( 42) = ( 0.0000000 0.3750000 0.3750000 )
43 Si tau( 43) = ( 0.1250000 0.2500000 0.3750000 )
44 Si tau( 44) = ( 0.1250000 0.3750000 0.2500000 )
45 Si tau( 45) = ( 0.0625000 0.3125000 0.3125000 )
46 Si tau( 46) = ( 0.0625000 0.4375000 0.4375000 )
47 Si tau( 47) = ( 0.1875000 0.3125000 0.4375000 )
48 Si tau( 48) = ( 0.1875000 0.4375000 0.3125000 )
49 Si tau( 49) = ( 0.0000000 0.2500000 0.5000000 )
50 Si tau( 50) = ( 0.0000000 0.3750000 0.6250000 )
51 Si tau( 51) = ( 0.1250000 0.2500000 0.6250000 )
52 Si tau( 52) = ( 0.1250000 0.3750000 0.5000000 )
53 Si tau( 53) = ( 0.0625000 0.3125000 0.5625000 )
54 Si tau( 54) = ( 0.0625000 0.4375000 0.6875000 )
55 Si tau( 55) = ( 0.1875000 0.3125000 0.6875000 )
56 Si tau( 56) = ( 0.1875000 0.4375000 0.5625000 )
57 Si tau( 57) = ( 0.0000000 0.2500000 0.7500000 )
58 Si tau( 58) = ( 0.0000000 0.3750000 0.8750000 )
59 Si tau( 59) = ( 0.1250000 0.2500000 0.8750000 )
60 Si tau( 60) = ( 0.1250000 0.3750000 0.7500000 )
61 Si tau( 61) = ( 0.0625000 0.3125000 0.8125000 )
62 Si tau( 62) = ( 0.0625000 0.4375000 0.9375000 )
63 Si tau( 63) = ( 0.1875000 0.3125000 0.9375000 )
64 Si tau( 64) = ( 0.1875000 0.4375000 0.8125000 )
65 Si tau( 65) = ( 0.0000000 0.5000000 0.0000000 )
66 Si tau( 66) = ( 0.0000000 0.6250000 0.1250000 )
67 Si tau( 67) = ( 0.1250000 0.5000000 0.1250000 )
68 Si tau( 68) = ( 0.1250000 0.6250000 0.0000000 )
69 Si tau( 69) = ( 0.0625000 0.5625000 0.0625000 )
70 Si tau( 70) = ( 0.0625000 0.6875000 0.1875000 )
71 Si tau( 71) = ( 0.1875000 0.5625000 0.1875000 )
72 Si tau( 72) = ( 0.1875000 0.6875000 0.0625000 )
73 Si tau( 73) = ( 0.0000000 0.5000000 0.2500000 )
74 Si tau( 74) = ( 0.0000000 0.6250000 0.3750000 )
75 Si tau( 75) = ( 0.1250000 0.5000000 0.3750000 )
76 Si tau( 76) = ( 0.1250000 0.6250000 0.2500000 )
77 Si tau( 77) = ( 0.0625000 0.5625000 0.3125000 )
78 Si tau( 78) = ( 0.0625000 0.6875000 0.4375000 )
79 Si tau( 79) = ( 0.1875000 0.5625000 0.4375000 )
80 Si tau( 80) = ( 0.1875000 0.6875000 0.3125000 )
81 Si tau( 81) = ( 0.0000000 0.5000000 0.5000000 )
82 Si tau( 82) = ( 0.0000000 0.6250000 0.6250000 )
83 Si tau( 83) = ( 0.1250000 0.5000000 0.6250000 )
84 Si tau( 84) = ( 0.1250000 0.6250000 0.5000000 )
85 Si tau( 85) = ( 0.0625000 0.5625000 0.5625000 )
86 Si tau( 86) = ( 0.0625000 0.6875000 0.6875000 )
87 Si tau( 87) = ( 0.1875000 0.5625000 0.6875000 )
88 Si tau( 88) = ( 0.1875000 0.6875000 0.5625000 )
89 Si tau( 89) = ( 0.0000000 0.5000000 0.7500000 )
90 Si tau( 90) = ( 0.0000000 0.6250000 0.8750000 )
91 Si tau( 91) = ( 0.1250000 0.5000000 0.8750000 )
92 Si tau( 92) = ( 0.1250000 0.6250000 0.7500000 )
93 Si tau( 93) = ( 0.0625000 0.5625000 0.8125000 )
94 Si tau( 94) = ( 0.0625000 0.6875000 0.9375000 )
95 Si tau( 95) = ( 0.1875000 0.5625000 0.9375000 )
96 Si tau( 96) = ( 0.1875000 0.6875000 0.8125000 )
97 Si tau( 97) = ( 0.0000000 0.7500000 0.0000000 )
98 Si tau( 98) = ( 0.0000000 0.8750000 0.1250000 )
99 Si tau( 99) = ( 0.1250000 0.7500000 0.1250000 )
100 Si tau( 100) = ( 0.1250000 0.8750000 0.0000000 )
101 Si tau( 101) = ( 0.0625000 0.8125000 0.0625000 )
102 Si tau( 102) = ( 0.0625000 0.9375000 0.1875000 )
103 Si tau( 103) = ( 0.1875000 0.8125000 0.1875000 )
104 Si tau( 104) = ( 0.1875000 0.9375000 0.0625000 )
105 Si tau( 105) = ( 0.0000000 0.7500000 0.2500000 )
106 Si tau( 106) = ( 0.0000000 0.8750000 0.3750000 )
107 Si tau( 107) = ( 0.1250000 0.7500000 0.3750000 )
108 Si tau( 108) = ( 0.1250000 0.8750000 0.2500000 )
109 Si tau( 109) = ( 0.0625000 0.8125000 0.3125000 )
110 Si tau( 110) = ( 0.0625000 0.9375000 0.4375000 )
111 Si tau( 111) = ( 0.1875000 0.8125000 0.4375000 )
112 Si tau( 112) = ( 0.1875000 0.9375000 0.3125000 )
113 Si tau( 113) = ( 0.0000000 0.7500000 0.5000000 )
114 Si tau( 114) = ( 0.0000000 0.8750000 0.6250000 )
115 Si tau( 115) = ( 0.1250000 0.7500000 0.6250000 )
116 Si tau( 116) = ( 0.1250000 0.8750000 0.5000000 )
117 Si tau( 117) = ( 0.0625000 0.8125000 0.5625000 )
118 Si tau( 118) = ( 0.0625000 0.9375000 0.6875000 )
119 Si tau( 119) = ( 0.1875000 0.8125000 0.6875000 )
120 Si tau( 120) = ( 0.1875000 0.9375000 0.5625000 )
121 Si tau( 121) = ( 0.0000000 0.7500000 0.7500000 )
122 Si tau( 122) = ( 0.0000000 0.8750000 0.8750000 )
123 Si tau( 123) = ( 0.1250000 0.7500000 0.8750000 )
124 Si tau( 124) = ( 0.1250000 0.8750000 0.7500000 )
125 Si tau( 125) = ( 0.0625000 0.8125000 0.8125000 )
126 Si tau( 126) = ( 0.0625000 0.9375000 0.9375000 )
127 Si tau( 127) = ( 0.1875000 0.8125000 0.9375000 )
128 Si tau( 128) = ( 0.1875000 0.9375000 0.8125000 )
129 Si tau( 129) = ( 0.2500000 0.0000000 0.0000000 )
130 Si tau( 130) = ( 0.2500000 0.1250000 0.1250000 )
131 Si tau( 131) = ( 0.3750000 0.0000000 0.1250000 )
132 Si tau( 132) = ( 0.3750000 0.1250000 0.0000000 )
133 Si tau( 133) = ( 0.3125000 0.0625000 0.0625000 )
134 Si tau( 134) = ( 0.3125000 0.1875000 0.1875000 )
135 Si tau( 135) = ( 0.4375000 0.0625000 0.1875000 )
136 Si tau( 136) = ( 0.4375000 0.1875000 0.0625000 )
137 Si tau( 137) = ( 0.2500000 0.0000000 0.2500000 )
138 Si tau( 138) = ( 0.2500000 0.1250000 0.3750000 )
139 Si tau( 139) = ( 0.3750000 0.0000000 0.3750000 )
140 Si tau( 140) = ( 0.3750000 0.1250000 0.2500000 )
141 Si tau( 141) = ( 0.3125000 0.0625000 0.3125000 )
142 Si tau( 142) = ( 0.3125000 0.1875000 0.4375000 )
143 Si tau( 143) = ( 0.4375000 0.0625000 0.4375000 )
144 Si tau( 144) = ( 0.4375000 0.1875000 0.3125000 )
145 Si tau( 145) = ( 0.2500000 0.0000000 0.5000000 )
146 Si tau( 146) = ( 0.2500000 0.1250000 0.6250000 )
147 Si tau( 147) = ( 0.3750000 0.0000000 0.6250000 )
148 Si tau( 148) = ( 0.3750000 0.1250000 0.5000000 )
149 Si tau( 149) = ( 0.3125000 0.0625000 0.5625000 )
150 Si tau( 150) = ( 0.3125000 0.1875000 0.6875000 )
151 Si tau( 151) = ( 0.4375000 0.0625000 0.6875000 )
152 Si tau( 152) = ( 0.4375000 0.1875000 0.5625000 )
153 Si tau( 153) = ( 0.2500000 0.0000000 0.7500000 )
154 Si tau( 154) = ( 0.2500000 0.1250000 0.8750000 )
155 Si tau( 155) = ( 0.3750000 0.0000000 0.8750000 )
156 Si tau( 156) = ( 0.3750000 0.1250000 0.7500000 )
157 Si tau( 157) = ( 0.3125000 0.0625000 0.8125000 )
158 Si tau( 158) = ( 0.3125000 0.1875000 0.9375000 )
159 Si tau( 159) = ( 0.4375000 0.0625000 0.9375000 )
160 Si tau( 160) = ( 0.4375000 0.1875000 0.8125000 )
161 Si tau( 161) = ( 0.2500000 0.2500000 0.0000000 )
162 Si tau( 162) = ( 0.2500000 0.3750000 0.1250000 )
163 Si tau( 163) = ( 0.3750000 0.2500000 0.1250000 )
164 Si tau( 164) = ( 0.3750000 0.3750000 0.0000000 )
165 Si tau( 165) = ( 0.3125000 0.3125000 0.0625000 )
166 Si tau( 166) = ( 0.3125000 0.4375000 0.1875000 )
167 Si tau( 167) = ( 0.4375000 0.3125000 0.1875000 )
168 Si tau( 168) = ( 0.4375000 0.4375000 0.0625000 )
169 Si tau( 169) = ( 0.2500000 0.2500000 0.2500000 )
170 Si tau( 170) = ( 0.2500000 0.3750000 0.3750000 )
171 Si tau( 171) = ( 0.3750000 0.2500000 0.3750000 )
172 Si tau( 172) = ( 0.3750000 0.3750000 0.2500000 )
173 Si tau( 173) = ( 0.3125000 0.3125000 0.3125000 )
174 Si tau( 174) = ( 0.3125000 0.4375000 0.4375000 )
175 Si tau( 175) = ( 0.4375000 0.3125000 0.4375000 )
176 Si tau( 176) = ( 0.4375000 0.4375000 0.3125000 )
177 Si tau( 177) = ( 0.2500000 0.2500000 0.5000000 )
178 Si tau( 178) = ( 0.2500000 0.3750000 0.6250000 )
179 Si tau( 179) = ( 0.3750000 0.2500000 0.6250000 )
180 Si tau( 180) = ( 0.3750000 0.3750000 0.5000000 )
181 Si tau( 181) = ( 0.3125000 0.3125000 0.5625000 )
182 Si tau( 182) = ( 0.3125000 0.4375000 0.6875000 )
183 Si tau( 183) = ( 0.4375000 0.3125000 0.6875000 )
184 Si tau( 184) = ( 0.4375000 0.4375000 0.5625000 )
185 Si tau( 185) = ( 0.2500000 0.2500000 0.7500000 )
186 Si tau( 186) = ( 0.2500000 0.3750000 0.8750000 )
187 Si tau( 187) = ( 0.3750000 0.2500000 0.8750000 )
188 Si tau( 188) = ( 0.3750000 0.3750000 0.7500000 )
189 Si tau( 189) = ( 0.3125000 0.3125000 0.8125000 )
190 Si tau( 190) = ( 0.3125000 0.4375000 0.9375000 )
191 Si tau( 191) = ( 0.4375000 0.3125000 0.9375000 )
192 Si tau( 192) = ( 0.4375000 0.4375000 0.8125000 )
193 Si tau( 193) = ( 0.2500000 0.5000000 0.0000000 )
194 Si tau( 194) = ( 0.2500000 0.6250000 0.1250000 )
195 Si tau( 195) = ( 0.3750000 0.5000000 0.1250000 )
196 Si tau( 196) = ( 0.3750000 0.6250000 0.0000000 )
197 Si tau( 197) = ( 0.3125000 0.5625000 0.0625000 )
198 Si tau( 198) = ( 0.3125000 0.6875000 0.1875000 )
199 Si tau( 199) = ( 0.4375000 0.5625000 0.1875000 )
200 Si tau( 200) = ( 0.4375000 0.6875000 0.0625000 )
201 Si tau( 201) = ( 0.2500000 0.5000000 0.2500000 )
202 Si tau( 202) = ( 0.2500000 0.6250000 0.3750000 )
203 Si tau( 203) = ( 0.3750000 0.5000000 0.3750000 )
204 Si tau( 204) = ( 0.3750000 0.6250000 0.2500000 )
205 Si tau( 205) = ( 0.3125000 0.5625000 0.3125000 )
206 Si tau( 206) = ( 0.3125000 0.6875000 0.4375000 )
207 Si tau( 207) = ( 0.4375000 0.5625000 0.4375000 )
208 Si tau( 208) = ( 0.4375000 0.6875000 0.3125000 )
209 Si tau( 209) = ( 0.2500000 0.5000000 0.5000000 )
210 Si tau( 210) = ( 0.2500000 0.6250000 0.6250000 )
211 Si tau( 211) = ( 0.3750000 0.5000000 0.6250000 )
212 Si tau( 212) = ( 0.3750000 0.6250000 0.5000000 )
213 Si tau( 213) = ( 0.3125000 0.5625000 0.5625000 )
214 Si tau( 214) = ( 0.3125000 0.6875000 0.6875000 )
215 Si tau( 215) = ( 0.4375000 0.5625000 0.6875000 )
216 Si tau( 216) = ( 0.4375000 0.6875000 0.5625000 )
217 Si tau( 217) = ( 0.2500000 0.5000000 0.7500000 )
218 Si tau( 218) = ( 0.2500000 0.6250000 0.8750000 )
219 Si tau( 219) = ( 0.3750000 0.5000000 0.8750000 )
220 Si tau( 220) = ( 0.3750000 0.6250000 0.7500000 )
221 Si tau( 221) = ( 0.3125000 0.5625000 0.8125000 )
222 Si tau( 222) = ( 0.3125000 0.6875000 0.9375000 )
223 Si tau( 223) = ( 0.4375000 0.5625000 0.9375000 )
224 Si tau( 224) = ( 0.4375000 0.6875000 0.8125000 )
225 Si tau( 225) = ( 0.2500000 0.7500000 0.0000000 )
226 Si tau( 226) = ( 0.2500000 0.8750000 0.1250000 )
227 Si tau( 227) = ( 0.3750000 0.7500000 0.1250000 )
228 Si tau( 228) = ( 0.3750000 0.8750000 0.0000000 )
229 Si tau( 229) = ( 0.3125000 0.8125000 0.0625000 )
230 Si tau( 230) = ( 0.3125000 0.9375000 0.1875000 )
231 Si tau( 231) = ( 0.4375000 0.8125000 0.1875000 )
232 Si tau( 232) = ( 0.4375000 0.9375000 0.0625000 )
233 Si tau( 233) = ( 0.2500000 0.7500000 0.2500000 )
234 Si tau( 234) = ( 0.2500000 0.8750000 0.3750000 )
235 Si tau( 235) = ( 0.3750000 0.7500000 0.3750000 )
236 Si tau( 236) = ( 0.3750000 0.8750000 0.2500000 )
237 Si tau( 237) = ( 0.3125000 0.8125000 0.3125000 )
238 Si tau( 238) = ( 0.3125000 0.9375000 0.4375000 )
239 Si tau( 239) = ( 0.4375000 0.8125000 0.4375000 )
240 Si tau( 240) = ( 0.4375000 0.9375000 0.3125000 )
241 Si tau( 241) = ( 0.2500000 0.7500000 0.5000000 )
242 Si tau( 242) = ( 0.2500000 0.8750000 0.6250000 )
243 Si tau( 243) = ( 0.3750000 0.7500000 0.6250000 )
244 Si tau( 244) = ( 0.3750000 0.8750000 0.5000000 )
245 Si tau( 245) = ( 0.3125000 0.8125000 0.5625000 )
246 Si tau( 246) = ( 0.3125000 0.9375000 0.6875000 )
247 Si tau( 247) = ( 0.4375000 0.8125000 0.6875000 )
248 Si tau( 248) = ( 0.4375000 0.9375000 0.5625000 )
249 Si tau( 249) = ( 0.2500000 0.7500000 0.7500000 )
250 Si tau( 250) = ( 0.2500000 0.8750000 0.8750000 )
251 Si tau( 251) = ( 0.3750000 0.7500000 0.8750000 )
252 Si tau( 252) = ( 0.3750000 0.8750000 0.7500000 )
253 Si tau( 253) = ( 0.3125000 0.8125000 0.8125000 )
254 Si tau( 254) = ( 0.3125000 0.9375000 0.9375000 )
255 Si tau( 255) = ( 0.4375000 0.8125000 0.9375000 )
256 Si tau( 256) = ( 0.4375000 0.9375000 0.8125000 )
257 Si tau( 257) = ( 0.5000000 0.0000000 0.0000000 )
258 Si tau( 258) = ( 0.5000000 0.1250000 0.1250000 )
259 Si tau( 259) = ( 0.6250000 0.0000000 0.1250000 )
260 Si tau( 260) = ( 0.6250000 0.1250000 0.0000000 )
261 Si tau( 261) = ( 0.5625000 0.0625000 0.0625000 )
262 Si tau( 262) = ( 0.5625000 0.1875000 0.1875000 )
263 Si tau( 263) = ( 0.6875000 0.0625000 0.1875000 )
264 Si tau( 264) = ( 0.6875000 0.1875000 0.0625000 )
265 Si tau( 265) = ( 0.5000000 0.0000000 0.2500000 )
266 Si tau( 266) = ( 0.5000000 0.1250000 0.3750000 )
267 Si tau( 267) = ( 0.6250000 0.0000000 0.3750000 )
268 Si tau( 268) = ( 0.6250000 0.1250000 0.2500000 )
269 Si tau( 269) = ( 0.5625000 0.0625000 0.3125000 )
270 Si tau( 270) = ( 0.5625000 0.1875000 0.4375000 )
271 Si tau( 271) = ( 0.6875000 0.0625000 0.4375000 )
272 Si tau( 272) = ( 0.6875000 0.1875000 0.3125000 )
273 Si tau( 273) = ( 0.5000000 0.0000000 0.5000000 )
274 Si tau( 274) = ( 0.5000000 0.1250000 0.6250000 )
275 Si tau( 275) = ( 0.6250000 0.0000000 0.6250000 )
276 Si tau( 276) = ( 0.6250000 0.1250000 0.5000000 )
277 Si tau( 277) = ( 0.5625000 0.0625000 0.5625000 )
278 Si tau( 278) = ( 0.5625000 0.1875000 0.6875000 )
279 Si tau( 279) = ( 0.6875000 0.0625000 0.6875000 )
280 Si tau( 280) = ( 0.6875000 0.1875000 0.5625000 )
281 Si tau( 281) = ( 0.5000000 0.0000000 0.7500000 )
282 Si tau( 282) = ( 0.5000000 0.1250000 0.8750000 )
283 Si tau( 283) = ( 0.6250000 0.0000000 0.8750000 )
284 Si tau( 284) = ( 0.6250000 0.1250000 0.7500000 )
285 Si tau( 285) = ( 0.5625000 0.0625000 0.8125000 )
286 Si tau( 286) = ( 0.5625000 0.1875000 0.9375000 )
287 Si tau( 287) = ( 0.6875000 0.0625000 0.9375000 )
288 Si tau( 288) = ( 0.6875000 0.1875000 0.8125000 )
289 Si tau( 289) = ( 0.5000000 0.2500000 0.0000000 )
290 Si tau( 290) = ( 0.5000000 0.3750000 0.1250000 )
291 Si tau( 291) = ( 0.6250000 0.2500000 0.1250000 )
292 Si tau( 292) = ( 0.6250000 0.3750000 0.0000000 )
293 Si tau( 293) = ( 0.5625000 0.3125000 0.0625000 )
294 Si tau( 294) = ( 0.5625000 0.4375000 0.1875000 )
295 Si tau( 295) = ( 0.6875000 0.3125000 0.1875000 )
296 Si tau( 296) = ( 0.6875000 0.4375000 0.0625000 )
297 Si tau( 297) = ( 0.5000000 0.2500000 0.2500000 )
298 Si tau( 298) = ( 0.5000000 0.3750000 0.3750000 )
299 Si tau( 299) = ( 0.6250000 0.2500000 0.3750000 )
300 Si tau( 300) = ( 0.6250000 0.3750000 0.2500000 )
301 Si tau( 301) = ( 0.5625000 0.3125000 0.3125000 )
302 Si tau( 302) = ( 0.5625000 0.4375000 0.4375000 )
303 Si tau( 303) = ( 0.6875000 0.3125000 0.4375000 )
304 Si tau( 304) = ( 0.6875000 0.4375000 0.3125000 )
305 Si tau( 305) = ( 0.5000000 0.2500000 0.5000000 )
306 Si tau( 306) = ( 0.5000000 0.3750000 0.6250000 )
307 Si tau( 307) = ( 0.6250000 0.2500000 0.6250000 )
308 Si tau( 308) = ( 0.6250000 0.3750000 0.5000000 )
309 Si tau( 309) = ( 0.5625000 0.3125000 0.5625000 )
310 Si tau( 310) = ( 0.5625000 0.4375000 0.6875000 )
311 Si tau( 311) = ( 0.6875000 0.3125000 0.6875000 )
312 Si tau( 312) = ( 0.6875000 0.4375000 0.5625000 )
313 Si tau( 313) = ( 0.5000000 0.2500000 0.7500000 )
314 Si tau( 314) = ( 0.5000000 0.3750000 0.8750000 )
315 Si tau( 315) = ( 0.6250000 0.2500000 0.8750000 )
316 Si tau( 316) = ( 0.6250000 0.3750000 0.7500000 )
317 Si tau( 317) = ( 0.5625000 0.3125000 0.8125000 )
318 Si tau( 318) = ( 0.5625000 0.4375000 0.9375000 )
319 Si tau( 319) = ( 0.6875000 0.3125000 0.9375000 )
320 Si tau( 320) = ( 0.6875000 0.4375000 0.8125000 )
321 Si tau( 321) = ( 0.5000000 0.5000000 0.0000000 )
322 Si tau( 322) = ( 0.5000000 0.6250000 0.1250000 )
323 Si tau( 323) = ( 0.6250000 0.5000000 0.1250000 )
324 Si tau( 324) = ( 0.6250000 0.6250000 0.0000000 )
325 Si tau( 325) = ( 0.5625000 0.5625000 0.0625000 )
326 Si tau( 326) = ( 0.5625000 0.6875000 0.1875000 )
327 Si tau( 327) = ( 0.6875000 0.5625000 0.1875000 )
328 Si tau( 328) = ( 0.6875000 0.6875000 0.0625000 )
329 Si tau( 329) = ( 0.5000000 0.5000000 0.2500000 )
330 Si tau( 330) = ( 0.5000000 0.6250000 0.3750000 )
331 Si tau( 331) = ( 0.6250000 0.5000000 0.3750000 )
332 Si tau( 332) = ( 0.6250000 0.6250000 0.2500000 )
333 Si tau( 333) = ( 0.5625000 0.5625000 0.3125000 )
334 Si tau( 334) = ( 0.5625000 0.6875000 0.4375000 )
335 Si tau( 335) = ( 0.6875000 0.5625000 0.4375000 )
336 Si tau( 336) = ( 0.6875000 0.6875000 0.3125000 )
337 Si tau( 337) = ( 0.5000000 0.5000000 0.5000000 )
338 Si tau( 338) = ( 0.5000000 0.6250000 0.6250000 )
339 Si tau( 339) = ( 0.6250000 0.5000000 0.6250000 )
340 Si tau( 340) = ( 0.6250000 0.6250000 0.5000000 )
341 Si tau( 341) = ( 0.5625000 0.5625000 0.5625000 )
342 Si tau( 342) = ( 0.5625000 0.6875000 0.6875000 )
343 Si tau( 343) = ( 0.6875000 0.5625000 0.6875000 )
344 Si tau( 344) = ( 0.6875000 0.6875000 0.5625000 )
345 Si tau( 345) = ( 0.5000000 0.5000000 0.7500000 )
346 Si tau( 346) = ( 0.5000000 0.6250000 0.8750000 )
347 Si tau( 347) = ( 0.6250000 0.5000000 0.8750000 )
348 Si tau( 348) = ( 0.6250000 0.6250000 0.7500000 )
349 Si tau( 349) = ( 0.5625000 0.5625000 0.8125000 )
350 Si tau( 350) = ( 0.5625000 0.6875000 0.9375000 )
351 Si tau( 351) = ( 0.6875000 0.5625000 0.9375000 )
352 Si tau( 352) = ( 0.6875000 0.6875000 0.8125000 )
353 Si tau( 353) = ( 0.5000000 0.7500000 0.0000000 )
354 Si tau( 354) = ( 0.5000000 0.8750000 0.1250000 )
355 Si tau( 355) = ( 0.6250000 0.7500000 0.1250000 )
356 Si tau( 356) = ( 0.6250000 0.8750000 0.0000000 )
357 Si tau( 357) = ( 0.5625000 0.8125000 0.0625000 )
358 Si tau( 358) = ( 0.5625000 0.9375000 0.1875000 )
359 Si tau( 359) = ( 0.6875000 0.8125000 0.1875000 )
360 Si tau( 360) = ( 0.6875000 0.9375000 0.0625000 )
361 Si tau( 361) = ( 0.5000000 0.7500000 0.2500000 )
362 Si tau( 362) = ( 0.5000000 0.8750000 0.3750000 )
363 Si tau( 363) = ( 0.6250000 0.7500000 0.3750000 )
364 Si tau( 364) = ( 0.6250000 0.8750000 0.2500000 )
365 Si tau( 365) = ( 0.5625000 0.8125000 0.3125000 )
366 Si tau( 366) = ( 0.5625000 0.9375000 0.4375000 )
367 Si tau( 367) = ( 0.6875000 0.8125000 0.4375000 )
368 Si tau( 368) = ( 0.6875000 0.9375000 0.3125000 )
369 Si tau( 369) = ( 0.5000000 0.7500000 0.5000000 )
370 Si tau( 370) = ( 0.5000000 0.8750000 0.6250000 )
371 Si tau( 371) = ( 0.6250000 0.7500000 0.6250000 )
372 Si tau( 372) = ( 0.6250000 0.8750000 0.5000000 )
373 Si tau( 373) = ( 0.5625000 0.8125000 0.5625000 )
374 Si tau( 374) = ( 0.5625000 0.9375000 0.6875000 )
375 Si tau( 375) = ( 0.6875000 0.8125000 0.6875000 )
376 Si tau( 376) = ( 0.6875000 0.9375000 0.5625000 )
377 Si tau( 377) = ( 0.5000000 0.7500000 0.7500000 )
378 Si tau( 378) = ( 0.5000000 0.8750000 0.8750000 )
379 Si tau( 379) = ( 0.6250000 0.7500000 0.8750000 )
380 Si tau( 380) = ( 0.6250000 0.8750000 0.7500000 )
381 Si tau( 381) = ( 0.5625000 0.8125000 0.8125000 )
382 Si tau( 382) = ( 0.5625000 0.9375000 0.9375000 )
383 Si tau( 383) = ( 0.6875000 0.8125000 0.9375000 )
384 Si tau( 384) = ( 0.6875000 0.9375000 0.8125000 )
385 Si tau( 385) = ( 0.7500000 0.0000000 0.0000000 )
386 Si tau( 386) = ( 0.7500000 0.1250000 0.1250000 )
387 Si tau( 387) = ( 0.8750000 0.0000000 0.1250000 )
388 Si tau( 388) = ( 0.8750000 0.1250000 0.0000000 )
389 Si tau( 389) = ( 0.8125000 0.0625000 0.0625000 )
390 Si tau( 390) = ( 0.8125000 0.1875000 0.1875000 )
391 Si tau( 391) = ( 0.9375000 0.0625000 0.1875000 )
392 Si tau( 392) = ( 0.9375000 0.1875000 0.0625000 )
393 Si tau( 393) = ( 0.7500000 0.0000000 0.2500000 )
394 Si tau( 394) = ( 0.7500000 0.1250000 0.3750000 )
395 Si tau( 395) = ( 0.8750000 0.0000000 0.3750000 )
396 Si tau( 396) = ( 0.8750000 0.1250000 0.2500000 )
397 Si tau( 397) = ( 0.8125000 0.0625000 0.3125000 )
398 Si tau( 398) = ( 0.8125000 0.1875000 0.4375000 )
399 Si tau( 399) = ( 0.9375000 0.0625000 0.4375000 )
400 Si tau( 400) = ( 0.9375000 0.1875000 0.3125000 )
401 Si tau( 401) = ( 0.7500000 0.0000000 0.5000000 )
402 Si tau( 402) = ( 0.7500000 0.1250000 0.6250000 )
403 Si tau( 403) = ( 0.8750000 0.0000000 0.6250000 )
404 Si tau( 404) = ( 0.8750000 0.1250000 0.5000000 )
405 Si tau( 405) = ( 0.8125000 0.0625000 0.5625000 )
406 Si tau( 406) = ( 0.8125000 0.1875000 0.6875000 )
407 Si tau( 407) = ( 0.9375000 0.0625000 0.6875000 )
408 Si tau( 408) = ( 0.9375000 0.1875000 0.5625000 )
409 Si tau( 409) = ( 0.7500000 0.0000000 0.7500000 )
410 Si tau( 410) = ( 0.7500000 0.1250000 0.8750000 )
411 Si tau( 411) = ( 0.8750000 0.0000000 0.8750000 )
412 Si tau( 412) = ( 0.8750000 0.1250000 0.7500000 )
413 Si tau( 413) = ( 0.8125000 0.0625000 0.8125000 )
414 Si tau( 414) = ( 0.8125000 0.1875000 0.9375000 )
415 Si tau( 415) = ( 0.9375000 0.0625000 0.9375000 )
416 Si tau( 416) = ( 0.9375000 0.1875000 0.8125000 )
417 Si tau( 417) = ( 0.7500000 0.2500000 0.0000000 )
418 Si tau( 418) = ( 0.7500000 0.3750000 0.1250000 )
419 Si tau( 419) = ( 0.8750000 0.2500000 0.1250000 )
420 Si tau( 420) = ( 0.8750000 0.3750000 0.0000000 )
421 Si tau( 421) = ( 0.8125000 0.3125000 0.0625000 )
422 Si tau( 422) = ( 0.8125000 0.4375000 0.1875000 )
423 Si tau( 423) = ( 0.9375000 0.3125000 0.1875000 )
424 Si tau( 424) = ( 0.9375000 0.4375000 0.0625000 )
425 Si tau( 425) = ( 0.7500000 0.2500000 0.2500000 )
426 Si tau( 426) = ( 0.7500000 0.3750000 0.3750000 )
427 Si tau( 427) = ( 0.8750000 0.2500000 0.3750000 )
428 Si tau( 428) = ( 0.8750000 0.3750000 0.2500000 )
429 Si tau( 429) = ( 0.8125000 0.3125000 0.3125000 )
430 Si tau( 430) = ( 0.8125000 0.4375000 0.4375000 )
431 Si tau( 431) = ( 0.9375000 0.3125000 0.4375000 )
432 Si tau( 432) = ( 0.9375000 0.4375000 0.3125000 )
433 Si tau( 433) = ( 0.7500000 0.2500000 0.5000000 )
434 Si tau( 434) = ( 0.7500000 0.3750000 0.6250000 )
435 Si tau( 435) = ( 0.8750000 0.2500000 0.6250000 )
436 Si tau( 436) = ( 0.8750000 0.3750000 0.5000000 )
437 Si tau( 437) = ( 0.8125000 0.3125000 0.5625000 )
438 Si tau( 438) = ( 0.8125000 0.4375000 0.6875000 )
439 Si tau( 439) = ( 0.9375000 0.3125000 0.6875000 )
440 Si tau( 440) = ( 0.9375000 0.4375000 0.5625000 )
441 Si tau( 441) = ( 0.7500000 0.2500000 0.7500000 )
442 Si tau( 442) = ( 0.7500000 0.3750000 0.8750000 )
443 Si tau( 443) = ( 0.8750000 0.2500000 0.8750000 )
444 Si tau( 444) = ( 0.8750000 0.3750000 0.7500000 )
445 Si tau( 445) = ( 0.8125000 0.3125000 0.8125000 )
446 Si tau( 446) = ( 0.8125000 0.4375000 0.9375000 )
447 Si tau( 447) = ( 0.9375000 0.3125000 0.9375000 )
448 Si tau( 448) = ( 0.9375000 0.4375000 0.8125000 )
449 Si tau( 449) = ( 0.7500000 0.5000000 0.0000000 )
450 Si tau( 450) = ( 0.7500000 0.6250000 0.1250000 )
451 Si tau( 451) = ( 0.8750000 0.5000000 0.1250000 )
452 Si tau( 452) = ( 0.8750000 0.6250000 0.0000000 )
453 Si tau( 453) = ( 0.8125000 0.5625000 0.0625000 )
454 Si tau( 454) = ( 0.8125000 0.6875000 0.1875000 )
455 Si tau( 455) = ( 0.9375000 0.5625000 0.1875000 )
456 Si tau( 456) = ( 0.9375000 0.6875000 0.0625000 )
457 Si tau( 457) = ( 0.7500000 0.5000000 0.2500000 )
458 Si tau( 458) = ( 0.7500000 0.6250000 0.3750000 )
459 Si tau( 459) = ( 0.8750000 0.5000000 0.3750000 )
460 Si tau( 460) = ( 0.8750000 0.6250000 0.2500000 )
461 Si tau( 461) = ( 0.8125000 0.5625000 0.3125000 )
462 Si tau( 462) = ( 0.8125000 0.6875000 0.4375000 )
463 Si tau( 463) = ( 0.9375000 0.5625000 0.4375000 )
464 Si tau( 464) = ( 0.9375000 0.6875000 0.3125000 )
465 Si tau( 465) = ( 0.7500000 0.5000000 0.5000000 )
466 Si tau( 466) = ( 0.7500000 0.6250000 0.6250000 )
467 Si tau( 467) = ( 0.8750000 0.5000000 0.6250000 )
468 Si tau( 468) = ( 0.8750000 0.6250000 0.5000000 )
469 Si tau( 469) = ( 0.8125000 0.5625000 0.5625000 )
470 Si tau( 470) = ( 0.8125000 0.6875000 0.6875000 )
471 Si tau( 471) = ( 0.9375000 0.5625000 0.6875000 )
472 Si tau( 472) = ( 0.9375000 0.6875000 0.5625000 )
473 Si tau( 473) = ( 0.7500000 0.5000000 0.7500000 )
474 Si tau( 474) = ( 0.7500000 0.6250000 0.8750000 )
475 Si tau( 475) = ( 0.8750000 0.5000000 0.8750000 )
476 Si tau( 476) = ( 0.8750000 0.6250000 0.7500000 )
477 Si tau( 477) = ( 0.8125000 0.5625000 0.8125000 )
478 Si tau( 478) = ( 0.8125000 0.6875000 0.9375000 )
479 Si tau( 479) = ( 0.9375000 0.5625000 0.9375000 )
480 Si tau( 480) = ( 0.9375000 0.6875000 0.8125000 )
481 Si tau( 481) = ( 0.7500000 0.7500000 0.0000000 )
482 Si tau( 482) = ( 0.7500000 0.8750000 0.1250000 )
483 Si tau( 483) = ( 0.8750000 0.7500000 0.1250000 )
484 Si tau( 484) = ( 0.8750000 0.8750000 0.0000000 )
485 Si tau( 485) = ( 0.8125000 0.8125000 0.0625000 )
486 Si tau( 486) = ( 0.8125000 0.9375000 0.1875000 )
487 Si tau( 487) = ( 0.9375000 0.8125000 0.1875000 )
488 Si tau( 488) = ( 0.9375000 0.9375000 0.0625000 )
489 Si tau( 489) = ( 0.7500000 0.7500000 0.2500000 )
490 Si tau( 490) = ( 0.7500000 0.8750000 0.3750000 )
491 Si tau( 491) = ( 0.8750000 0.7500000 0.3750000 )
492 Si tau( 492) = ( 0.8750000 0.8750000 0.2500000 )
493 Si tau( 493) = ( 0.8125000 0.8125000 0.3125000 )
494 Si tau( 494) = ( 0.8125000 0.9375000 0.4375000 )
495 Si tau( 495) = ( 0.9375000 0.8125000 0.4375000 )
496 Si tau( 496) = ( 0.9375000 0.9375000 0.3125000 )
497 Si tau( 497) = ( 0.7500000 0.7500000 0.5000000 )
498 Si tau( 498) = ( 0.7500000 0.8750000 0.6250000 )
499 Si tau( 499) = ( 0.8750000 0.7500000 0.6250000 )
500 Si tau( 500) = ( 0.8750000 0.8750000 0.5000000 )
501 Si tau( 501) = ( 0.8125000 0.8125000 0.5625000 )
502 Si tau( 502) = ( 0.8125000 0.9375000 0.6875000 )
503 Si tau( 503) = ( 0.9375000 0.8125000 0.6875000 )
504 Si tau( 504) = ( 0.9375000 0.9375000 0.5625000 )
505 Si tau( 505) = ( 0.7500000 0.7500000 0.7500000 )
506 Si tau( 506) = ( 0.7500000 0.8750000 0.8750000 )
507 Si tau( 507) = ( 0.8750000 0.7500000 0.8750000 )
508 Si tau( 508) = ( 0.8750000 0.8750000 0.7500000 )
509 Si tau( 509) = ( 0.8125000 0.8125000 0.8125000 )
510 Si tau( 510) = ( 0.8125000 0.9375000 0.9375000 )
511 Si tau( 511) = ( 0.9375000 0.8125000 0.9375000 )
512 Si tau( 512) = ( 0.9375000 0.9375000 0.8125000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 4341267 G-vectors FFT dimensions: ( 216, 216, 216)
Smooth grid: 1533851 G-vectors FFT dimensions: ( 144, 144, 144)
Estimated max dynamical RAM per process > 3.58 GB
Estimated total dynamical RAM > 143.19 GB
Initial potential from superposition of free atoms
starting charge 2047.7137, renormalised to 2048.0000
Starting wfcs are 2048 randomized atomic wfcs
total cpu time spent up to now is 78.5 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.25E-04, avg # of iterations = 2.0
total cpu time spent up to now is 316.6 secs
total energy = -5846.15145661 Ry
estimated scf accuracy < 13.85979730 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.77E-04, avg # of iterations = 1.0
total cpu time spent up to now is 411.8 secs
total energy = -5846.62049500 Ry
estimated scf accuracy < 0.72642956 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.55E-05, avg # of iterations = 3.0
total cpu time spent up to now is 561.7 secs
total energy = -5846.81698785 Ry
estimated scf accuracy < 0.02520279 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-06, avg # of iterations = 5.0
total cpu time spent up to now is 764.2 secs
total energy = -5846.83665316 Ry
estimated scf accuracy < 0.00479491 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.34E-07, avg # of iterations = 4.0
total cpu time spent up to now is 909.6 secs
total energy = -5846.83778607 Ry
estimated scf accuracy < 0.00188041 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.18E-08, avg # of iterations = 3.0
total cpu time spent up to now is 1031.8 secs
total energy = -5846.83798698 Ry
estimated scf accuracy < 0.00030794 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-08, avg # of iterations = 5.0
total cpu time spent up to now is 1170.3 secs
total energy = -5846.83804457 Ry
estimated scf accuracy < 0.00003363 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 6.0
total cpu time spent up to now is 1326.0 secs
total energy = -5846.83805387 Ry
estimated scf accuracy < 0.00000732 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.57E-10, avg # of iterations = 8.0
total cpu time spent up to now is 1485.1 secs
total energy = -5846.83805616 Ry
estimated scf accuracy < 0.00000160 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.84E-11, avg # of iterations = 6.0
total cpu time spent up to now is 1673.3 secs
total energy = -5846.83805658 Ry
estimated scf accuracy < 0.00000376 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.84E-11, avg # of iterations = 5.0
total cpu time spent up to now is 1801.8 secs
total energy = -5846.83805613 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.84E-11, avg # of iterations = 4.0
total cpu time spent up to now is 1933.8 secs
total energy = -5846.83805643 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.28E-11, avg # of iterations = 2.0
total cpu time spent up to now is 2049.3 secs
total energy = -5846.83805639 Ry
estimated scf accuracy < 0.00000056 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.73E-11, avg # of iterations = 2.0
total cpu time spent up to now is 2152.2 secs
total energy = -5846.83805633 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 15 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-11, avg # of iterations = 5.0
total cpu time spent up to now is 2313.3 secs
total energy = -5846.83805645 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 16 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-11, avg # of iterations = 2.0
total cpu time spent up to now is 2431.7 secs
total energy = -5846.83805641 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 17 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-11, avg # of iterations = 2.0
total cpu time spent up to now is 2536.1 secs
total energy = -5846.83805639 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 18 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.71E-12, avg # of iterations = 4.0
total cpu time spent up to now is 2658.7 secs
total energy = -5846.83805641 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 19 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.14E-13, avg # of iterations = 5.0
total cpu time spent up to now is 2826.3 secs
total energy = -5846.83805642 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 20 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.47E-13, avg # of iterations = 2.0
total cpu time spent up to now is 2929.2 secs
total energy = -5846.83805642 Ry
estimated scf accuracy < 8.5E-09 Ry
iteration # 21 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.17E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3024.3 secs
total energy = -5846.83805642 Ry
estimated scf accuracy < 6.3E-09 Ry
iteration # 22 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.07E-13, avg # of iterations = 4.0
total cpu time spent up to now is 3145.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (191735 PWs) bands (ev):
-5.7563 -5.4842 -5.4837 -5.4833 -5.4833 -5.4829 -5.4826 -5.2181
-5.2167 -5.2160 -5.2159 -5.2159 -5.2159 -5.2159 -5.2158 -5.2158
-5.2157 -5.2151 -5.2140 -4.9582 -4.9569 -4.9566 -4.9565 -4.9564
-4.9564 -4.9561 -4.9550 -4.6756 -4.6746 -4.6742 -4.6742 -4.6739
-4.6731 -4.4324 -4.4284 -4.4273 -4.4272 -4.4270 -4.4269 -4.4269
-4.4269 -4.4268 -4.4268 -4.4268 -4.4267 -4.4267 -4.4267 -4.4267
-4.4267 -4.4266 -4.4266 -4.4266 -4.4265 -4.4263 -4.4262 -4.4251
-4.4218 -4.2050 -4.2012 -4.2001 -4.2000 -4.1997 -4.1997 -4.1996
-4.1996 -4.1996 -4.1996 -4.1996 -4.1996 -4.1995 -4.1995 -4.1995
-4.1995 -4.1995 -4.1995 -4.1994 -4.1994 -4.1991 -4.1991 -4.1980
-4.1945 -3.7152 -3.7132 -3.7124 -3.7123 -3.7123 -3.7123 -3.7122
-3.7122 -3.7122 -3.7121 -3.7114 -3.7097 -3.5878 -3.5844 -3.5830
-3.5828 -3.5827 -3.5827 -3.5826 -3.5825 -3.5825 -3.5825 -3.5825
-3.5825 -3.5825 -3.5824 -3.5824 -3.5824 -3.5824 -3.5823 -3.5823
-3.5822 -3.5821 -3.5820 -3.5807 -3.5775 -3.4253 -3.4248 -3.4241
-3.4236 -3.3630 -3.3620 -3.3615 -3.3615 -3.3611 -3.3602 -3.1689
-3.1650 -3.1633 -3.1632 -3.1632 -3.1630 -3.1630 -3.1629 -3.1629
-3.1629 -3.1629 -3.1629 -3.1629 -3.1628 -3.1628 -3.1628 -3.1628
-3.1627 -3.1627 -3.1626 -3.1626 -3.1624 -3.1610 -3.1575 -3.0433
-3.0401 -3.0384 -3.0382 -3.0381 -3.0380 -3.0380 -3.0379 -3.0379
-3.0379 -3.0379 -3.0379 -3.0378 -3.0378 -3.0378 -3.0378 -3.0378
-3.0377 -3.0377 -3.0376 -3.0375 -3.0373 -3.0357 -3.0324 -2.8904
-2.8880 -2.8863 -2.8859 -2.8858 -2.8858 -2.8857 -2.8857 -2.8857
-2.8857 -2.8856 -2.8856 -2.8856 -2.8856 -2.8856 -2.8856 -2.8856
-2.8855 -2.8855 -2.8854 -2.8854 -2.8850 -2.8833 -2.8805 -2.6437
-2.6409 -2.6390 -2.6388 -2.6388 -2.6387 -2.6386 -2.6386 -2.6386
-2.6386 -2.6385 -2.6385 -2.6385 -2.6385 -2.6384 -2.6384 -2.6384
-2.6384 -2.6383 -2.6382 -2.6382 -2.6380 -2.6361 -2.6329 -2.0276
-2.0264 -2.0253 -2.0252 -2.0251 -2.0250 -2.0250 -2.0249 -2.0248
-2.0247 -2.0237 -2.0224 -1.6128 -1.6121 -1.6113 -1.6113 -1.6107
-1.6100 -1.5387 -1.5362 -1.5336 -1.5336 -1.5334 -1.5333 -1.5333
-1.5333 -1.5333 -1.5333 -1.5333 -1.5332 -1.5332 -1.5332 -1.5332
-1.5332 -1.5332 -1.5331 -1.5331 -1.5330 -1.5329 -1.5328 -1.5306
-1.5279 -1.4497 -1.4488 -1.4475 -1.4474 -1.4473 -1.4472 -1.4472
-1.4472 -1.4472 -1.4470 -1.4458 -1.4444 -1.0239 -1.0227 -1.0214
-1.0214 -1.0213 -1.0212 -1.0211 -1.0211 -1.0210 -1.0210 -1.0198
-1.0185 -0.7656 -0.7648 -0.7646 -0.7638 -0.5868 -0.5837 -0.5816
-0.5815 -0.5815 -0.5814 -0.5813 -0.5813 -0.5812 -0.5812 -0.5812
-0.5812 -0.5812 -0.5812 -0.5811 -0.5811 -0.5811 -0.5810 -0.5809
-0.5808 -0.5808 -0.5808 -0.5789 -0.5758 -0.3681 -0.3666 -0.3636
-0.3634 -0.3633 -0.3633 -0.3633 -0.3632 -0.3632 -0.3631 -0.3631
-0.3631 -0.3631 -0.3631 -0.3630 -0.3630 -0.3629 -0.3629 -0.3629
-0.3628 -0.3628 -0.3625 -0.3598 -0.3581 -0.1848 -0.1814 -0.1775
-0.1774 -0.1773 -0.1772 -0.1771 -0.1771 -0.1771 -0.1771 -0.1770
-0.1770 -0.1770 -0.1769 -0.1769 -0.1769 -0.1769 -0.1768 -0.1768
-0.1767 -0.1766 -0.1766 -0.1753 -0.1752 -0.1739 -0.1734 -0.1729
-0.1726 -0.1726 -0.1724 -0.1724 -0.1723 -0.1723 -0.1722 -0.1722
-0.1722 -0.1722 -0.1722 -0.1722 -0.1722 -0.1722 -0.1720 -0.1720
-0.1719 -0.1719 -0.1715 -0.1684 -0.1636 0.2377 0.2380 0.2415
0.2416 0.2417 0.2418 0.2418 0.2419 0.2419 0.2419 0.2419
0.2419 0.2419 0.2420 0.2420 0.2420 0.2420 0.2421 0.2421
0.2422 0.2422 0.2424 0.2457 0.2466 0.4599 0.4600 0.4610
0.4610 0.4620 0.4621 0.7238 0.7238 0.7256 0.7257 0.7257
0.7258 0.7258 0.7259 0.7259 0.7260 0.7276 0.7279 0.9172
0.9176 0.9202 0.9208 0.9208 0.9209 0.9209 0.9209 0.9209
0.9209 0.9210 0.9211 0.9211 0.9211 0.9212 0.9212 0.9212
0.9213 0.9213 0.9213 0.9213 0.9218 0.9245 0.9252 1.9015
1.9033 1.9035 1.9036 1.9037 1.9038 1.9038 1.9038 1.9039
1.9040 1.9041 1.9050 1.9126 1.9144 1.9167 1.9167 1.9169
1.9169 1.9170 1.9170 1.9170 1.9170 1.9171 1.9171 1.9171
1.9171 1.9171 1.9171 1.9172 1.9172 1.9173 1.9173 1.9175
1.9175 1.9205 1.9216 1.9754 1.9774 1.9775 1.9780 1.9783
1.9783 1.9783 1.9783 1.9784 1.9784 1.9784 1.9785 1.9785
1.9785 1.9785 1.9786 1.9786 1.9786 1.9787 1.9787 1.9789
1.9795 1.9797 1.9820 2.2779 2.2783 2.2789 2.2792 2.2793
2.2796 2.2802 2.2805 2.3516 2.3527 2.3529 2.3530 2.3531
2.3532 2.3532 2.3533 2.3534 2.3535 2.3537 2.3548 2.4521
2.4522 2.4525 2.4533 2.4533 2.4533 2.4534 2.4534 2.4535
2.4542 2.4545 2.4546 2.6686 2.6693 2.6709 2.6716 2.6716
2.6718 2.6718 2.6718 2.6719 2.6719 2.6720 2.6720 2.6720
2.6721 2.6721 2.6722 2.6722 2.6722 2.6722 2.6724 2.6724
2.6731 2.6740 2.6748 2.6889 2.6896 2.6901 2.6901 2.6909
2.6915 2.7534 2.7536 2.7554 2.7561 2.7562 2.7562 2.7563
2.7563 2.7564 2.7564 2.7564 2.7565 2.7565 2.7565 2.7565
2.7565 2.7566 2.7566 2.7567 2.7568 2.7568 2.7575 2.7590
2.7593 2.7871 2.7878 2.7886 2.7888 2.7890 2.7891 2.7892
2.7893 2.7893 2.7893 2.7893 2.7893 2.7893 2.7893 2.7894
2.7894 2.7894 2.7895 2.7896 2.7896 2.7899 2.7900 2.7912
2.7920 2.8417 2.8419 2.8426 2.8435 2.8436 2.8437 2.8437
2.8438 2.8438 2.8438 2.8438 2.8438 2.8440 2.8440 2.8440
2.8440 2.8440 2.8441 2.8441 2.8442 2.8443 2.8452 2.8464
2.8464 3.3531 3.3537 3.3537 3.3538 3.3538 3.3543 3.4439
3.4444 3.4462 3.4465 3.4467 3.4469 3.4470 3.4470 3.4470
3.4470 3.4470 3.4471 3.4471 3.4471 3.4471 3.4471 3.4472
3.4472 3.4472 3.4475 3.4476 3.4478 3.4494 3.4494 3.4897
3.4916 3.4918 3.4931 3.4932 3.4932 3.4933 3.4933 3.4933
3.4934 3.4934 3.4934 3.4934 3.4935 3.4935 3.4935 3.4935
3.4936 3.4936 3.4937 3.4937 3.4950 3.4952 3.4965 3.5207
3.5224 3.5230 3.5231 3.5231 3.5232 3.5232 3.5232 3.5233
3.5233 3.5242 3.5259 3.5978 3.5992 3.5994 3.5994 3.5995
3.5995 3.5995 3.5996 3.5996 3.5997 3.5999 3.6010 3.6199
3.6201 3.6219 3.6219 3.6221 3.6223 3.6224 3.6224 3.6224
3.6224 3.6225 3.6225 3.6225 3.6225 3.6225 3.6225 3.6226
3.6226 3.6227 3.6228 3.6231 3.6231 3.6254 3.6254 3.7413
3.7431 3.7440 3.7449 3.7450 3.7450 3.7451 3.7451 3.7451
3.7452 3.7452 3.7452 3.7452 3.7452 3.7452 3.7453 3.7453
3.7453 3.7454 3.7454 3.7455 3.7464 3.7474 3.7489 3.7798
3.7804 3.7808 3.7810 3.7810 3.7810 3.7812 3.7812 3.7813
3.7814 3.7821 3.7828 3.9976 3.9997 4.0009 4.0009 4.0010
4.0012 4.0012 4.0013 4.0014 4.0014 4.0014 4.0014 4.0015
4.0015 4.0015 4.0015 4.0016 4.0016 4.0017 4.0019 4.0019
4.0020 4.0032 4.0048 4.0445 4.0453 4.0469 4.0470 4.0473
4.0474 4.0475 4.0475 4.0475 4.0476 4.0476 4.0476 4.0476
4.0476 4.0476 4.0477 4.0477 4.0477 4.0478 4.0479 4.0482
4.0482 4.0504 4.0512 4.3144 4.3162 4.3166 4.3167 4.3168
4.3168 4.3168 4.3168 4.3169 4.3169 4.3174 4.3189 4.3688
4.3711 4.3723 4.3727 4.3729 4.3729 4.3730 4.3731 4.3731
4.3731 4.3731 4.3731 4.3732 4.3732 4.3732 4.3732 4.3732
4.3733 4.3734 4.3734 4.3736 4.3741 4.3754 4.3777 4.5759
4.5777 4.5781 4.5784 4.5785 4.5785 4.5786 4.5786 4.5787
4.5790 4.5794 4.5807 4.6156 4.6190 4.6194 4.6199 4.6199
4.6200 4.6200 4.6201 4.6201 4.6202 4.6202 4.6202 4.6202
4.6202 4.6202 4.6203 4.6203 4.6204 4.6204 4.6205 4.6206
4.6209 4.6216 4.6253 4.7745 4.7773 4.7789 4.7790 4.7790
4.7793 4.7794 4.7794 4.7794 4.7794 4.7795 4.7795 4.7795
4.7795 4.7795 4.7795 4.7796 4.7796 4.7796 4.7799 4.7800
4.7800 4.7818 4.7844 4.8719 4.8743 4.8744 4.8744 4.8746
4.8754 4.8778 4.8783 4.8789 4.8791 4.8792 4.8792 4.8793
4.8794 4.8795 4.8796 4.8805 4.8824 4.9371 4.9398 4.9408
4.9412 4.9413 4.9414 4.9414 4.9414 4.9415 4.9415 4.9415
4.9415 4.9415 4.9415 4.9416 4.9416 4.9416 4.9417 4.9417
4.9417 4.9418 4.9422 4.9437 4.9471 5.0069 5.0080 5.0083
5.0084 5.0085 5.0086 5.0090 5.0106 5.3977 5.4004 5.4007
5.4008 5.4009 5.4009 5.4009 5.4010 5.4010 5.4011 5.4013
5.4039 5.4441 5.4474 5.4475 5.4476 5.4477 5.4478 5.4478
5.4479 5.4479 5.4479 5.4480 5.4481 5.4482 5.4483 5.4485
5.4528 5.9119 5.9150 5.9152 5.9153 5.9155 5.9155 5.9155
5.9155 5.9157 5.9158 5.9162 5.9195 6.2078 6.2088 6.2099
highest occupied level (ev): 6.2099
! total energy = -5846.83805642 Ry
estimated scf accuracy < 8.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 1323.04107555 Ry
hartree contribution = 281.95809522 Ry
xc contribution = -3151.31284315 Ry
ewald contribution = -4300.52438403 Ry
convergence has been achieved in 22 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02844570 0.00000000 0.00000000
atom 2 type 1 force = -0.00088505 -0.00022695 -0.00022695
atom 3 type 1 force = 0.00040025 0.00022606 0.00038878
atom 4 type 1 force = 0.00040025 0.00038878 0.00022606
atom 5 type 1 force = 0.00710100 0.00521388 0.00521388
atom 6 type 1 force = 0.00037304 -0.00011361 -0.00011361
atom 7 type 1 force = 0.00004000 -0.00011439 0.00005207
atom 8 type 1 force = 0.00004000 0.00005207 -0.00011439
atom 9 type 1 force = 0.00004247 0.00000037 0.00000026
atom 10 type 1 force = 0.00001465 0.00000137 0.00000333
atom 11 type 1 force = 0.00001353 -0.00000111 -0.00000100
atom 12 type 1 force = 0.00003052 -0.00005136 0.00002248
atom 13 type 1 force = -0.00002337 -0.00000128 0.00000365
atom 14 type 1 force = -0.00000720 0.00000078 0.00000196
atom 15 type 1 force = -0.00000473 0.00000081 0.00000033
atom 16 type 1 force = -0.00000656 0.00003583 -0.00000732
atom 17 type 1 force = 0.00001144 0.00000000 0.00000000
atom 18 type 1 force = 0.00001464 -0.00000160 0.00000335
atom 19 type 1 force = 0.00001353 0.00000111 0.00000100
atom 20 type 1 force = 0.00000798 -0.00000057 0.00000048
atom 21 type 1 force = -0.00001362 -0.00000047 0.00000096
atom 22 type 1 force = -0.00001921 0.00001932 0.00001976
atom 23 type 1 force = 0.00000916 0.00001847 0.00000405
atom 24 type 1 force = 0.00000217 0.00000766 0.00000112
atom 25 type 1 force = 0.00004247 -0.00000037 -0.00000026
atom 26 type 1 force = -0.00087263 0.00021227 -0.00021227
atom 27 type 1 force = 0.00040025 -0.00022606 -0.00038878
atom 28 type 1 force = 0.00003053 -0.00005009 -0.00000724
atom 29 type 1 force = -0.00007112 0.00007355 0.00005617
atom 30 type 1 force = -0.00007112 -0.00005617 -0.00007355
atom 31 type 1 force = -0.00000590 -0.00005324 0.00005324
atom 32 type 1 force = -0.00001277 0.00000047 -0.00000047
atom 33 type 1 force = 0.00004247 0.00000026 0.00000037
atom 34 type 1 force = 0.00001465 0.00000333 0.00000137
atom 35 type 1 force = 0.00003052 0.00002248 -0.00005136
atom 36 type 1 force = 0.00001353 -0.00000100 -0.00000111
atom 37 type 1 force = -0.00002337 0.00000365 -0.00000128
atom 38 type 1 force = -0.00000720 0.00000196 0.00000078
atom 39 type 1 force = -0.00000656 -0.00000732 0.00003583
atom 40 type 1 force = -0.00000473 0.00000033 0.00000081
atom 41 type 1 force = -0.00021007 -0.00004842 -0.00004842
atom 42 type 1 force = -0.00006565 -0.00001011 -0.00001011
atom 43 type 1 force = 0.00000550 -0.00001355 0.00000905
atom 44 type 1 force = 0.00000550 0.00000905 -0.00001355
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atom 413 type 1 force = 0.00003355 0.00011188 0.00004734
atom 414 type 1 force = 0.00003355 -0.00004734 -0.00011188
atom 415 type 1 force = 0.00674942 -0.00451771 0.00451771
atom 416 type 1 force = 0.00036243 0.00011269 -0.00011269
atom 417 type 1 force = 0.00000045 -0.00002369 0.00004783
atom 418 type 1 force = 0.00000062 -0.00000417 0.00001420
atom 419 type 1 force = 0.00003019 -0.00000860 0.00005271
atom 420 type 1 force = 0.00001346 0.00000114 -0.00000096
atom 421 type 1 force = 0.00000848 0.00000351 -0.00002026
atom 422 type 1 force = 0.00000162 0.00000118 -0.00000771
atom 423 type 1 force = -0.00001872 0.00001969 -0.00001932
atom 424 type 1 force = -0.00001401 0.00000097 0.00000046
atom 425 type 1 force = 0.00000499 0.00000149 0.00000149
atom 426 type 1 force = -0.00000029 0.00000230 0.00000230
atom 427 type 1 force = 0.00000483 0.00001708 -0.00000237
atom 428 type 1 force = 0.00000483 -0.00000237 0.00001708
atom 429 type 1 force = -0.00000386 -0.00000075 -0.00000075
atom 430 type 1 force = 0.00000121 -0.00000299 -0.00000299
atom 431 type 1 force = -0.00000281 -0.00000595 0.00000542
atom 432 type 1 force = -0.00000281 0.00000542 -0.00000595
atom 433 type 1 force = -0.00000067 0.00000916 -0.00000165
atom 434 type 1 force = -0.00000026 0.00000271 -0.00000271
atom 435 type 1 force = 0.00000519 0.00001341 0.00000920
atom 436 type 1 force = -0.00000013 0.00000899 0.00000046
atom 437 type 1 force = 0.00000331 -0.00001227 0.00000070
atom 438 type 1 force = 0.00000331 -0.00000070 0.00001227
atom 439 type 1 force = 0.00011106 0.00002250 -0.00002250
atom 440 type 1 force = 0.00004008 0.00000114 -0.00000114
atom 441 type 1 force = 0.00000536 0.00000094 -0.00000094
atom 442 type 1 force = 0.00000026 0.00000024 -0.00001650
atom 443 type 1 force = 0.00003022 -0.00002352 -0.00005026
atom 444 type 1 force = 0.00000519 -0.00000920 -0.00001341
atom 445 type 1 force = -0.00000704 0.00000744 0.00003609
atom 446 type 1 force = -0.00000539 -0.00000051 0.00000076
atom 447 type 1 force = -0.00002391 -0.00000404 -0.00000190
atom 448 type 1 force = -0.00000744 -0.00000207 0.00000063
atom 449 type 1 force = 0.00000552 0.00000000 0.00000000
atom 450 type 1 force = 0.00000026 -0.00000024 0.00001650
atom 451 type 1 force = 0.00000767 0.00000053 0.00000032
atom 452 type 1 force = 0.00001346 -0.00000114 0.00000096
atom 453 type 1 force = -0.00000539 0.00000051 -0.00000076
atom 454 type 1 force = -0.00000704 -0.00000744 -0.00003609
atom 455 type 1 force = -0.00000744 0.00000207 -0.00000063
atom 456 type 1 force = -0.00002391 0.00000404 0.00000190
atom 457 type 1 force = -0.00000067 -0.00000165 0.00000916
atom 458 type 1 force = -0.00000026 -0.00000271 0.00000271
atom 459 type 1 force = -0.00000013 0.00000046 0.00000899
atom 460 type 1 force = 0.00000519 0.00000920 0.00001341
atom 461 type 1 force = 0.00000331 0.00000070 -0.00001227
atom 462 type 1 force = 0.00000331 0.00001227 -0.00000070
atom 463 type 1 force = 0.00004008 -0.00000114 0.00000114
atom 464 type 1 force = 0.00011106 -0.00002250 0.00002250
atom 465 type 1 force = -0.00000060 0.00000000 0.00000000
atom 466 type 1 force = -0.00000029 -0.00000230 -0.00000230
atom 467 type 1 force = -0.00000013 -0.00000046 -0.00000899
atom 468 type 1 force = -0.00000013 -0.00000899 -0.00000046
atom 469 type 1 force = 0.00000121 0.00000299 0.00000299
atom 470 type 1 force = -0.00000386 0.00000075 0.00000075
atom 471 type 1 force = -0.00000281 -0.00000542 0.00000595
atom 472 type 1 force = -0.00000281 0.00000595 -0.00000542
atom 473 type 1 force = -0.00000067 0.00000165 -0.00000916
atom 474 type 1 force = 0.00000062 0.00000417 -0.00001420
atom 475 type 1 force = 0.00000767 -0.00000053 -0.00000032
atom 476 type 1 force = 0.00000483 0.00000237 -0.00001708
atom 477 type 1 force = 0.00000162 -0.00000118 0.00000771
atom 478 type 1 force = 0.00000848 -0.00000351 0.00002026
atom 479 type 1 force = -0.00001401 -0.00000097 -0.00000046
atom 480 type 1 force = -0.00001872 -0.00001969 0.00001932
atom 481 type 1 force = 0.00000045 0.00002369 -0.00004783
atom 482 type 1 force = -0.00000392 0.00000833 -0.00000833
atom 483 type 1 force = 0.00003022 0.00002352 0.00005026
atom 484 type 1 force = 0.00038048 0.00037307 -0.00021486
atom 485 type 1 force = 0.00003355 0.00004734 0.00011188
atom 486 type 1 force = 0.00003355 -0.00011188 -0.00004734
atom 487 type 1 force = 0.00036243 -0.00011269 0.00011269
atom 488 type 1 force = 0.00674942 0.00451771 -0.00451771
atom 489 type 1 force = 0.00000536 -0.00000094 0.00000094
atom 490 type 1 force = 0.00000026 -0.00001650 0.00000024
atom 491 type 1 force = 0.00000519 -0.00001341 -0.00000920
atom 492 type 1 force = 0.00003022 -0.00005026 -0.00002352
atom 493 type 1 force = -0.00000704 0.00003609 0.00000744
atom 494 type 1 force = -0.00000539 0.00000076 -0.00000051
atom 495 type 1 force = -0.00000744 0.00000063 -0.00000207
atom 496 type 1 force = -0.00002391 -0.00000190 -0.00000404
atom 497 type 1 force = -0.00000067 -0.00000916 0.00000165
atom 498 type 1 force = 0.00000062 -0.00001420 0.00000417
atom 499 type 1 force = 0.00000483 -0.00001708 0.00000237
atom 500 type 1 force = 0.00000767 -0.00000032 -0.00000053
atom 501 type 1 force = 0.00000162 0.00000771 -0.00000118
atom 502 type 1 force = 0.00000848 0.00002026 -0.00000351
atom 503 type 1 force = -0.00001872 0.00001932 -0.00001969
atom 504 type 1 force = -0.00001401 -0.00000046 -0.00000097
atom 505 type 1 force = 0.00000499 -0.00000149 -0.00000149
atom 506 type 1 force = -0.00000499 0.00002272 0.00002272
atom 507 type 1 force = 0.00003019 0.00000860 -0.00005271
atom 508 type 1 force = 0.00003019 -0.00005271 0.00000860
atom 509 type 1 force = -0.00001335 0.00000120 0.00000120
atom 510 type 1 force = -0.00000649 -0.00005426 -0.00005426
atom 511 type 1 force = -0.00006540 -0.00005115 0.00007873
atom 512 type 1 force = -0.00006540 0.00007873 -0.00005115
Total force = 0.034628 Total SCF correction = 0.000064
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 20.22
0.00013744 0.00000000 0.00000000 20.22 0.00 0.00
0.00000000 0.00013750 0.00000058 0.00 20.23 0.09
0.00000000 0.00000058 0.00013750 0.00 0.09 20.23
Writing all to output data dir ./tmp/si512_us.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 74.78s CPU 78.29s WALL ( 1 calls)
electrons : 2954.59s CPU 3067.33s WALL ( 1 calls)
forces : 58.67s CPU 63.54s WALL ( 1 calls)
stress : 361.23s CPU 365.75s WALL ( 1 calls)
Called by init_run:
wfcinit : 66.68s CPU 69.38s WALL ( 1 calls)
potinit : 0.39s CPU 0.46s WALL ( 1 calls)
hinit0 : 1.26s CPU 1.30s WALL ( 1 calls)
Called by electrons:
c_bands : 2519.63s CPU 2593.03s WALL ( 23 calls)
sum_band : 348.77s CPU 373.87s WALL ( 23 calls)
v_of_rho : 8.17s CPU 8.78s WALL ( 23 calls)
newd : 78.70s CPU 92.59s WALL ( 23 calls)
mix_rho : 1.86s CPU 2.07s WALL ( 23 calls)
Called by c_bands:
init_us_2 : 53.92s CPU 55.28s WALL ( 48 calls)
cegterg : 2461.96s CPU 2532.75s WALL ( 23 calls)
Called by *egterg:
cdiaghg : 100.29s CPU 103.95s WALL ( 105 calls)
h_psi : 1279.25s CPU 1321.29s WALL ( 107 calls)
s_psi : 535.67s CPU 550.88s WALL ( 107 calls)
g_psi : 2.44s CPU 2.48s WALL ( 83 calls)
Called by h_psi:
h_psi:calbec : 597.00s CPU 606.65s WALL ( 107 calls)
vloc_psi : 144.74s CPU 166.80s WALL ( 107 calls)
add_vuspsi : 533.39s CPU 542.20s WALL ( 107 calls)
General routines
calbec : 960.13s CPU 975.78s WALL ( 147 calls)
fft : 5.82s CPU 6.68s WALL ( 323 calls)
ffts : 0.58s CPU 0.62s WALL ( 46 calls)
fftw : 142.74s CPU 166.64s WALL ( 155344 calls)
interpolate : 0.57s CPU 0.64s WALL ( 23 calls)
Parallel routines
PWSCF : 57m30.47s CPU 59m38.33s WALL
This run was terminated on: 16:57:47 19Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
최종 개선본 출력 — E = -5846.83805642 Ry · SCF 22회 · 3110.4 s · |F|max 0.028446
Program PWSCF v.7.6 starts on 20Oct2026 at 6:24:58
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
160137 MiB available memory on the printing compute node when the environment starts
Reading input from si512_us.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
R & G space division: proc/nbgrp/npool/nimage = 40
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 804 401 100 108530 38343 4792
Max 805 402 101 108535 38348 4795
Sum 32177 16077 4017 4341267 1533851 191735
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 41.0449 a.u.
unit-cell volume = 69147.4333 (a.u.)^3
number of atoms/cell = 512
number of atomic types = 1
number of electrons = 2048.00
number of Kohn-Sham states= 1024
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 41.044851 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file:
/home/mino/fq/pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: fa25574f73a70a4139f2adfbefec430c
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0025000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.0000000 0.1250000 0.1250000 )
3 Si tau( 3) = ( 0.1250000 0.0000000 0.1250000 )
4 Si tau( 4) = ( 0.1250000 0.1250000 0.0000000 )
5 Si tau( 5) = ( 0.0625000 0.0625000 0.0625000 )
6 Si tau( 6) = ( 0.0625000 0.1875000 0.1875000 )
7 Si tau( 7) = ( 0.1875000 0.0625000 0.1875000 )
8 Si tau( 8) = ( 0.1875000 0.1875000 0.0625000 )
9 Si tau( 9) = ( 0.0000000 0.0000000 0.2500000 )
10 Si tau( 10) = ( 0.0000000 0.1250000 0.3750000 )
11 Si tau( 11) = ( 0.1250000 0.0000000 0.3750000 )
12 Si tau( 12) = ( 0.1250000 0.1250000 0.2500000 )
13 Si tau( 13) = ( 0.0625000 0.0625000 0.3125000 )
14 Si tau( 14) = ( 0.0625000 0.1875000 0.4375000 )
15 Si tau( 15) = ( 0.1875000 0.0625000 0.4375000 )
16 Si tau( 16) = ( 0.1875000 0.1875000 0.3125000 )
17 Si tau( 17) = ( 0.0000000 0.0000000 0.5000000 )
18 Si tau( 18) = ( 0.0000000 0.1250000 0.6250000 )
19 Si tau( 19) = ( 0.1250000 0.0000000 0.6250000 )
20 Si tau( 20) = ( 0.1250000 0.1250000 0.5000000 )
21 Si tau( 21) = ( 0.0625000 0.0625000 0.5625000 )
22 Si tau( 22) = ( 0.0625000 0.1875000 0.6875000 )
23 Si tau( 23) = ( 0.1875000 0.0625000 0.6875000 )
24 Si tau( 24) = ( 0.1875000 0.1875000 0.5625000 )
25 Si tau( 25) = ( 0.0000000 0.0000000 0.7500000 )
26 Si tau( 26) = ( 0.0000000 0.1250000 0.8750000 )
27 Si tau( 27) = ( 0.1250000 0.0000000 0.8750000 )
28 Si tau( 28) = ( 0.1250000 0.1250000 0.7500000 )
29 Si tau( 29) = ( 0.0625000 0.0625000 0.8125000 )
30 Si tau( 30) = ( 0.0625000 0.1875000 0.9375000 )
31 Si tau( 31) = ( 0.1875000 0.0625000 0.9375000 )
32 Si tau( 32) = ( 0.1875000 0.1875000 0.8125000 )
33 Si tau( 33) = ( 0.0000000 0.2500000 0.0000000 )
34 Si tau( 34) = ( 0.0000000 0.3750000 0.1250000 )
35 Si tau( 35) = ( 0.1250000 0.2500000 0.1250000 )
36 Si tau( 36) = ( 0.1250000 0.3750000 0.0000000 )
37 Si tau( 37) = ( 0.0625000 0.3125000 0.0625000 )
38 Si tau( 38) = ( 0.0625000 0.4375000 0.1875000 )
39 Si tau( 39) = ( 0.1875000 0.3125000 0.1875000 )
40 Si tau( 40) = ( 0.1875000 0.4375000 0.0625000 )
41 Si tau( 41) = ( 0.0000000 0.2500000 0.2500000 )
42 Si tau( 42) = ( 0.0000000 0.3750000 0.3750000 )
43 Si tau( 43) = ( 0.1250000 0.2500000 0.3750000 )
44 Si tau( 44) = ( 0.1250000 0.3750000 0.2500000 )
45 Si tau( 45) = ( 0.0625000 0.3125000 0.3125000 )
46 Si tau( 46) = ( 0.0625000 0.4375000 0.4375000 )
47 Si tau( 47) = ( 0.1875000 0.3125000 0.4375000 )
48 Si tau( 48) = ( 0.1875000 0.4375000 0.3125000 )
49 Si tau( 49) = ( 0.0000000 0.2500000 0.5000000 )
50 Si tau( 50) = ( 0.0000000 0.3750000 0.6250000 )
51 Si tau( 51) = ( 0.1250000 0.2500000 0.6250000 )
52 Si tau( 52) = ( 0.1250000 0.3750000 0.5000000 )
53 Si tau( 53) = ( 0.0625000 0.3125000 0.5625000 )
54 Si tau( 54) = ( 0.0625000 0.4375000 0.6875000 )
55 Si tau( 55) = ( 0.1875000 0.3125000 0.6875000 )
56 Si tau( 56) = ( 0.1875000 0.4375000 0.5625000 )
57 Si tau( 57) = ( 0.0000000 0.2500000 0.7500000 )
58 Si tau( 58) = ( 0.0000000 0.3750000 0.8750000 )
59 Si tau( 59) = ( 0.1250000 0.2500000 0.8750000 )
60 Si tau( 60) = ( 0.1250000 0.3750000 0.7500000 )
61 Si tau( 61) = ( 0.0625000 0.3125000 0.8125000 )
62 Si tau( 62) = ( 0.0625000 0.4375000 0.9375000 )
63 Si tau( 63) = ( 0.1875000 0.3125000 0.9375000 )
64 Si tau( 64) = ( 0.1875000 0.4375000 0.8125000 )
65 Si tau( 65) = ( 0.0000000 0.5000000 0.0000000 )
66 Si tau( 66) = ( 0.0000000 0.6250000 0.1250000 )
67 Si tau( 67) = ( 0.1250000 0.5000000 0.1250000 )
68 Si tau( 68) = ( 0.1250000 0.6250000 0.0000000 )
69 Si tau( 69) = ( 0.0625000 0.5625000 0.0625000 )
70 Si tau( 70) = ( 0.0625000 0.6875000 0.1875000 )
71 Si tau( 71) = ( 0.1875000 0.5625000 0.1875000 )
72 Si tau( 72) = ( 0.1875000 0.6875000 0.0625000 )
73 Si tau( 73) = ( 0.0000000 0.5000000 0.2500000 )
74 Si tau( 74) = ( 0.0000000 0.6250000 0.3750000 )
75 Si tau( 75) = ( 0.1250000 0.5000000 0.3750000 )
76 Si tau( 76) = ( 0.1250000 0.6250000 0.2500000 )
77 Si tau( 77) = ( 0.0625000 0.5625000 0.3125000 )
78 Si tau( 78) = ( 0.0625000 0.6875000 0.4375000 )
79 Si tau( 79) = ( 0.1875000 0.5625000 0.4375000 )
80 Si tau( 80) = ( 0.1875000 0.6875000 0.3125000 )
81 Si tau( 81) = ( 0.0000000 0.5000000 0.5000000 )
82 Si tau( 82) = ( 0.0000000 0.6250000 0.6250000 )
83 Si tau( 83) = ( 0.1250000 0.5000000 0.6250000 )
84 Si tau( 84) = ( 0.1250000 0.6250000 0.5000000 )
85 Si tau( 85) = ( 0.0625000 0.5625000 0.5625000 )
86 Si tau( 86) = ( 0.0625000 0.6875000 0.6875000 )
87 Si tau( 87) = ( 0.1875000 0.5625000 0.6875000 )
88 Si tau( 88) = ( 0.1875000 0.6875000 0.5625000 )
89 Si tau( 89) = ( 0.0000000 0.5000000 0.7500000 )
90 Si tau( 90) = ( 0.0000000 0.6250000 0.8750000 )
91 Si tau( 91) = ( 0.1250000 0.5000000 0.8750000 )
92 Si tau( 92) = ( 0.1250000 0.6250000 0.7500000 )
93 Si tau( 93) = ( 0.0625000 0.5625000 0.8125000 )
94 Si tau( 94) = ( 0.0625000 0.6875000 0.9375000 )
95 Si tau( 95) = ( 0.1875000 0.5625000 0.9375000 )
96 Si tau( 96) = ( 0.1875000 0.6875000 0.8125000 )
97 Si tau( 97) = ( 0.0000000 0.7500000 0.0000000 )
98 Si tau( 98) = ( 0.0000000 0.8750000 0.1250000 )
99 Si tau( 99) = ( 0.1250000 0.7500000 0.1250000 )
100 Si tau( 100) = ( 0.1250000 0.8750000 0.0000000 )
101 Si tau( 101) = ( 0.0625000 0.8125000 0.0625000 )
102 Si tau( 102) = ( 0.0625000 0.9375000 0.1875000 )
103 Si tau( 103) = ( 0.1875000 0.8125000 0.1875000 )
104 Si tau( 104) = ( 0.1875000 0.9375000 0.0625000 )
105 Si tau( 105) = ( 0.0000000 0.7500000 0.2500000 )
106 Si tau( 106) = ( 0.0000000 0.8750000 0.3750000 )
107 Si tau( 107) = ( 0.1250000 0.7500000 0.3750000 )
108 Si tau( 108) = ( 0.1250000 0.8750000 0.2500000 )
109 Si tau( 109) = ( 0.0625000 0.8125000 0.3125000 )
110 Si tau( 110) = ( 0.0625000 0.9375000 0.4375000 )
111 Si tau( 111) = ( 0.1875000 0.8125000 0.4375000 )
112 Si tau( 112) = ( 0.1875000 0.9375000 0.3125000 )
113 Si tau( 113) = ( 0.0000000 0.7500000 0.5000000 )
114 Si tau( 114) = ( 0.0000000 0.8750000 0.6250000 )
115 Si tau( 115) = ( 0.1250000 0.7500000 0.6250000 )
116 Si tau( 116) = ( 0.1250000 0.8750000 0.5000000 )
117 Si tau( 117) = ( 0.0625000 0.8125000 0.5625000 )
118 Si tau( 118) = ( 0.0625000 0.9375000 0.6875000 )
119 Si tau( 119) = ( 0.1875000 0.8125000 0.6875000 )
120 Si tau( 120) = ( 0.1875000 0.9375000 0.5625000 )
121 Si tau( 121) = ( 0.0000000 0.7500000 0.7500000 )
122 Si tau( 122) = ( 0.0000000 0.8750000 0.8750000 )
123 Si tau( 123) = ( 0.1250000 0.7500000 0.8750000 )
124 Si tau( 124) = ( 0.1250000 0.8750000 0.7500000 )
125 Si tau( 125) = ( 0.0625000 0.8125000 0.8125000 )
126 Si tau( 126) = ( 0.0625000 0.9375000 0.9375000 )
127 Si tau( 127) = ( 0.1875000 0.8125000 0.9375000 )
128 Si tau( 128) = ( 0.1875000 0.9375000 0.8125000 )
129 Si tau( 129) = ( 0.2500000 0.0000000 0.0000000 )
130 Si tau( 130) = ( 0.2500000 0.1250000 0.1250000 )
131 Si tau( 131) = ( 0.3750000 0.0000000 0.1250000 )
132 Si tau( 132) = ( 0.3750000 0.1250000 0.0000000 )
133 Si tau( 133) = ( 0.3125000 0.0625000 0.0625000 )
134 Si tau( 134) = ( 0.3125000 0.1875000 0.1875000 )
135 Si tau( 135) = ( 0.4375000 0.0625000 0.1875000 )
136 Si tau( 136) = ( 0.4375000 0.1875000 0.0625000 )
137 Si tau( 137) = ( 0.2500000 0.0000000 0.2500000 )
138 Si tau( 138) = ( 0.2500000 0.1250000 0.3750000 )
139 Si tau( 139) = ( 0.3750000 0.0000000 0.3750000 )
140 Si tau( 140) = ( 0.3750000 0.1250000 0.2500000 )
141 Si tau( 141) = ( 0.3125000 0.0625000 0.3125000 )
142 Si tau( 142) = ( 0.3125000 0.1875000 0.4375000 )
143 Si tau( 143) = ( 0.4375000 0.0625000 0.4375000 )
144 Si tau( 144) = ( 0.4375000 0.1875000 0.3125000 )
145 Si tau( 145) = ( 0.2500000 0.0000000 0.5000000 )
146 Si tau( 146) = ( 0.2500000 0.1250000 0.6250000 )
147 Si tau( 147) = ( 0.3750000 0.0000000 0.6250000 )
148 Si tau( 148) = ( 0.3750000 0.1250000 0.5000000 )
149 Si tau( 149) = ( 0.3125000 0.0625000 0.5625000 )
150 Si tau( 150) = ( 0.3125000 0.1875000 0.6875000 )
151 Si tau( 151) = ( 0.4375000 0.0625000 0.6875000 )
152 Si tau( 152) = ( 0.4375000 0.1875000 0.5625000 )
153 Si tau( 153) = ( 0.2500000 0.0000000 0.7500000 )
154 Si tau( 154) = ( 0.2500000 0.1250000 0.8750000 )
155 Si tau( 155) = ( 0.3750000 0.0000000 0.8750000 )
156 Si tau( 156) = ( 0.3750000 0.1250000 0.7500000 )
157 Si tau( 157) = ( 0.3125000 0.0625000 0.8125000 )
158 Si tau( 158) = ( 0.3125000 0.1875000 0.9375000 )
159 Si tau( 159) = ( 0.4375000 0.0625000 0.9375000 )
160 Si tau( 160) = ( 0.4375000 0.1875000 0.8125000 )
161 Si tau( 161) = ( 0.2500000 0.2500000 0.0000000 )
162 Si tau( 162) = ( 0.2500000 0.3750000 0.1250000 )
163 Si tau( 163) = ( 0.3750000 0.2500000 0.1250000 )
164 Si tau( 164) = ( 0.3750000 0.3750000 0.0000000 )
165 Si tau( 165) = ( 0.3125000 0.3125000 0.0625000 )
166 Si tau( 166) = ( 0.3125000 0.4375000 0.1875000 )
167 Si tau( 167) = ( 0.4375000 0.3125000 0.1875000 )
168 Si tau( 168) = ( 0.4375000 0.4375000 0.0625000 )
169 Si tau( 169) = ( 0.2500000 0.2500000 0.2500000 )
170 Si tau( 170) = ( 0.2500000 0.3750000 0.3750000 )
171 Si tau( 171) = ( 0.3750000 0.2500000 0.3750000 )
172 Si tau( 172) = ( 0.3750000 0.3750000 0.2500000 )
173 Si tau( 173) = ( 0.3125000 0.3125000 0.3125000 )
174 Si tau( 174) = ( 0.3125000 0.4375000 0.4375000 )
175 Si tau( 175) = ( 0.4375000 0.3125000 0.4375000 )
176 Si tau( 176) = ( 0.4375000 0.4375000 0.3125000 )
177 Si tau( 177) = ( 0.2500000 0.2500000 0.5000000 )
178 Si tau( 178) = ( 0.2500000 0.3750000 0.6250000 )
179 Si tau( 179) = ( 0.3750000 0.2500000 0.6250000 )
180 Si tau( 180) = ( 0.3750000 0.3750000 0.5000000 )
181 Si tau( 181) = ( 0.3125000 0.3125000 0.5625000 )
182 Si tau( 182) = ( 0.3125000 0.4375000 0.6875000 )
183 Si tau( 183) = ( 0.4375000 0.3125000 0.6875000 )
184 Si tau( 184) = ( 0.4375000 0.4375000 0.5625000 )
185 Si tau( 185) = ( 0.2500000 0.2500000 0.7500000 )
186 Si tau( 186) = ( 0.2500000 0.3750000 0.8750000 )
187 Si tau( 187) = ( 0.3750000 0.2500000 0.8750000 )
188 Si tau( 188) = ( 0.3750000 0.3750000 0.7500000 )
189 Si tau( 189) = ( 0.3125000 0.3125000 0.8125000 )
190 Si tau( 190) = ( 0.3125000 0.4375000 0.9375000 )
191 Si tau( 191) = ( 0.4375000 0.3125000 0.9375000 )
192 Si tau( 192) = ( 0.4375000 0.4375000 0.8125000 )
193 Si tau( 193) = ( 0.2500000 0.5000000 0.0000000 )
194 Si tau( 194) = ( 0.2500000 0.6250000 0.1250000 )
195 Si tau( 195) = ( 0.3750000 0.5000000 0.1250000 )
196 Si tau( 196) = ( 0.3750000 0.6250000 0.0000000 )
197 Si tau( 197) = ( 0.3125000 0.5625000 0.0625000 )
198 Si tau( 198) = ( 0.3125000 0.6875000 0.1875000 )
199 Si tau( 199) = ( 0.4375000 0.5625000 0.1875000 )
200 Si tau( 200) = ( 0.4375000 0.6875000 0.0625000 )
201 Si tau( 201) = ( 0.2500000 0.5000000 0.2500000 )
202 Si tau( 202) = ( 0.2500000 0.6250000 0.3750000 )
203 Si tau( 203) = ( 0.3750000 0.5000000 0.3750000 )
204 Si tau( 204) = ( 0.3750000 0.6250000 0.2500000 )
205 Si tau( 205) = ( 0.3125000 0.5625000 0.3125000 )
206 Si tau( 206) = ( 0.3125000 0.6875000 0.4375000 )
207 Si tau( 207) = ( 0.4375000 0.5625000 0.4375000 )
208 Si tau( 208) = ( 0.4375000 0.6875000 0.3125000 )
209 Si tau( 209) = ( 0.2500000 0.5000000 0.5000000 )
210 Si tau( 210) = ( 0.2500000 0.6250000 0.6250000 )
211 Si tau( 211) = ( 0.3750000 0.5000000 0.6250000 )
212 Si tau( 212) = ( 0.3750000 0.6250000 0.5000000 )
213 Si tau( 213) = ( 0.3125000 0.5625000 0.5625000 )
214 Si tau( 214) = ( 0.3125000 0.6875000 0.6875000 )
215 Si tau( 215) = ( 0.4375000 0.5625000 0.6875000 )
216 Si tau( 216) = ( 0.4375000 0.6875000 0.5625000 )
217 Si tau( 217) = ( 0.2500000 0.5000000 0.7500000 )
218 Si tau( 218) = ( 0.2500000 0.6250000 0.8750000 )
219 Si tau( 219) = ( 0.3750000 0.5000000 0.8750000 )
220 Si tau( 220) = ( 0.3750000 0.6250000 0.7500000 )
221 Si tau( 221) = ( 0.3125000 0.5625000 0.8125000 )
222 Si tau( 222) = ( 0.3125000 0.6875000 0.9375000 )
223 Si tau( 223) = ( 0.4375000 0.5625000 0.9375000 )
224 Si tau( 224) = ( 0.4375000 0.6875000 0.8125000 )
225 Si tau( 225) = ( 0.2500000 0.7500000 0.0000000 )
226 Si tau( 226) = ( 0.2500000 0.8750000 0.1250000 )
227 Si tau( 227) = ( 0.3750000 0.7500000 0.1250000 )
228 Si tau( 228) = ( 0.3750000 0.8750000 0.0000000 )
229 Si tau( 229) = ( 0.3125000 0.8125000 0.0625000 )
230 Si tau( 230) = ( 0.3125000 0.9375000 0.1875000 )
231 Si tau( 231) = ( 0.4375000 0.8125000 0.1875000 )
232 Si tau( 232) = ( 0.4375000 0.9375000 0.0625000 )
233 Si tau( 233) = ( 0.2500000 0.7500000 0.2500000 )
234 Si tau( 234) = ( 0.2500000 0.8750000 0.3750000 )
235 Si tau( 235) = ( 0.3750000 0.7500000 0.3750000 )
236 Si tau( 236) = ( 0.3750000 0.8750000 0.2500000 )
237 Si tau( 237) = ( 0.3125000 0.8125000 0.3125000 )
238 Si tau( 238) = ( 0.3125000 0.9375000 0.4375000 )
239 Si tau( 239) = ( 0.4375000 0.8125000 0.4375000 )
240 Si tau( 240) = ( 0.4375000 0.9375000 0.3125000 )
241 Si tau( 241) = ( 0.2500000 0.7500000 0.5000000 )
242 Si tau( 242) = ( 0.2500000 0.8750000 0.6250000 )
243 Si tau( 243) = ( 0.3750000 0.7500000 0.6250000 )
244 Si tau( 244) = ( 0.3750000 0.8750000 0.5000000 )
245 Si tau( 245) = ( 0.3125000 0.8125000 0.5625000 )
246 Si tau( 246) = ( 0.3125000 0.9375000 0.6875000 )
247 Si tau( 247) = ( 0.4375000 0.8125000 0.6875000 )
248 Si tau( 248) = ( 0.4375000 0.9375000 0.5625000 )
249 Si tau( 249) = ( 0.2500000 0.7500000 0.7500000 )
250 Si tau( 250) = ( 0.2500000 0.8750000 0.8750000 )
251 Si tau( 251) = ( 0.3750000 0.7500000 0.8750000 )
252 Si tau( 252) = ( 0.3750000 0.8750000 0.7500000 )
253 Si tau( 253) = ( 0.3125000 0.8125000 0.8125000 )
254 Si tau( 254) = ( 0.3125000 0.9375000 0.9375000 )
255 Si tau( 255) = ( 0.4375000 0.8125000 0.9375000 )
256 Si tau( 256) = ( 0.4375000 0.9375000 0.8125000 )
257 Si tau( 257) = ( 0.5000000 0.0000000 0.0000000 )
258 Si tau( 258) = ( 0.5000000 0.1250000 0.1250000 )
259 Si tau( 259) = ( 0.6250000 0.0000000 0.1250000 )
260 Si tau( 260) = ( 0.6250000 0.1250000 0.0000000 )
261 Si tau( 261) = ( 0.5625000 0.0625000 0.0625000 )
262 Si tau( 262) = ( 0.5625000 0.1875000 0.1875000 )
263 Si tau( 263) = ( 0.6875000 0.0625000 0.1875000 )
264 Si tau( 264) = ( 0.6875000 0.1875000 0.0625000 )
265 Si tau( 265) = ( 0.5000000 0.0000000 0.2500000 )
266 Si tau( 266) = ( 0.5000000 0.1250000 0.3750000 )
267 Si tau( 267) = ( 0.6250000 0.0000000 0.3750000 )
268 Si tau( 268) = ( 0.6250000 0.1250000 0.2500000 )
269 Si tau( 269) = ( 0.5625000 0.0625000 0.3125000 )
270 Si tau( 270) = ( 0.5625000 0.1875000 0.4375000 )
271 Si tau( 271) = ( 0.6875000 0.0625000 0.4375000 )
272 Si tau( 272) = ( 0.6875000 0.1875000 0.3125000 )
273 Si tau( 273) = ( 0.5000000 0.0000000 0.5000000 )
274 Si tau( 274) = ( 0.5000000 0.1250000 0.6250000 )
275 Si tau( 275) = ( 0.6250000 0.0000000 0.6250000 )
276 Si tau( 276) = ( 0.6250000 0.1250000 0.5000000 )
277 Si tau( 277) = ( 0.5625000 0.0625000 0.5625000 )
278 Si tau( 278) = ( 0.5625000 0.1875000 0.6875000 )
279 Si tau( 279) = ( 0.6875000 0.0625000 0.6875000 )
280 Si tau( 280) = ( 0.6875000 0.1875000 0.5625000 )
281 Si tau( 281) = ( 0.5000000 0.0000000 0.7500000 )
282 Si tau( 282) = ( 0.5000000 0.1250000 0.8750000 )
283 Si tau( 283) = ( 0.6250000 0.0000000 0.8750000 )
284 Si tau( 284) = ( 0.6250000 0.1250000 0.7500000 )
285 Si tau( 285) = ( 0.5625000 0.0625000 0.8125000 )
286 Si tau( 286) = ( 0.5625000 0.1875000 0.9375000 )
287 Si tau( 287) = ( 0.6875000 0.0625000 0.9375000 )
288 Si tau( 288) = ( 0.6875000 0.1875000 0.8125000 )
289 Si tau( 289) = ( 0.5000000 0.2500000 0.0000000 )
290 Si tau( 290) = ( 0.5000000 0.3750000 0.1250000 )
291 Si tau( 291) = ( 0.6250000 0.2500000 0.1250000 )
292 Si tau( 292) = ( 0.6250000 0.3750000 0.0000000 )
293 Si tau( 293) = ( 0.5625000 0.3125000 0.0625000 )
294 Si tau( 294) = ( 0.5625000 0.4375000 0.1875000 )
295 Si tau( 295) = ( 0.6875000 0.3125000 0.1875000 )
296 Si tau( 296) = ( 0.6875000 0.4375000 0.0625000 )
297 Si tau( 297) = ( 0.5000000 0.2500000 0.2500000 )
298 Si tau( 298) = ( 0.5000000 0.3750000 0.3750000 )
299 Si tau( 299) = ( 0.6250000 0.2500000 0.3750000 )
300 Si tau( 300) = ( 0.6250000 0.3750000 0.2500000 )
301 Si tau( 301) = ( 0.5625000 0.3125000 0.3125000 )
302 Si tau( 302) = ( 0.5625000 0.4375000 0.4375000 )
303 Si tau( 303) = ( 0.6875000 0.3125000 0.4375000 )
304 Si tau( 304) = ( 0.6875000 0.4375000 0.3125000 )
305 Si tau( 305) = ( 0.5000000 0.2500000 0.5000000 )
306 Si tau( 306) = ( 0.5000000 0.3750000 0.6250000 )
307 Si tau( 307) = ( 0.6250000 0.2500000 0.6250000 )
308 Si tau( 308) = ( 0.6250000 0.3750000 0.5000000 )
309 Si tau( 309) = ( 0.5625000 0.3125000 0.5625000 )
310 Si tau( 310) = ( 0.5625000 0.4375000 0.6875000 )
311 Si tau( 311) = ( 0.6875000 0.3125000 0.6875000 )
312 Si tau( 312) = ( 0.6875000 0.4375000 0.5625000 )
313 Si tau( 313) = ( 0.5000000 0.2500000 0.7500000 )
314 Si tau( 314) = ( 0.5000000 0.3750000 0.8750000 )
315 Si tau( 315) = ( 0.6250000 0.2500000 0.8750000 )
316 Si tau( 316) = ( 0.6250000 0.3750000 0.7500000 )
317 Si tau( 317) = ( 0.5625000 0.3125000 0.8125000 )
318 Si tau( 318) = ( 0.5625000 0.4375000 0.9375000 )
319 Si tau( 319) = ( 0.6875000 0.3125000 0.9375000 )
320 Si tau( 320) = ( 0.6875000 0.4375000 0.8125000 )
321 Si tau( 321) = ( 0.5000000 0.5000000 0.0000000 )
322 Si tau( 322) = ( 0.5000000 0.6250000 0.1250000 )
323 Si tau( 323) = ( 0.6250000 0.5000000 0.1250000 )
324 Si tau( 324) = ( 0.6250000 0.6250000 0.0000000 )
325 Si tau( 325) = ( 0.5625000 0.5625000 0.0625000 )
326 Si tau( 326) = ( 0.5625000 0.6875000 0.1875000 )
327 Si tau( 327) = ( 0.6875000 0.5625000 0.1875000 )
328 Si tau( 328) = ( 0.6875000 0.6875000 0.0625000 )
329 Si tau( 329) = ( 0.5000000 0.5000000 0.2500000 )
330 Si tau( 330) = ( 0.5000000 0.6250000 0.3750000 )
331 Si tau( 331) = ( 0.6250000 0.5000000 0.3750000 )
332 Si tau( 332) = ( 0.6250000 0.6250000 0.2500000 )
333 Si tau( 333) = ( 0.5625000 0.5625000 0.3125000 )
334 Si tau( 334) = ( 0.5625000 0.6875000 0.4375000 )
335 Si tau( 335) = ( 0.6875000 0.5625000 0.4375000 )
336 Si tau( 336) = ( 0.6875000 0.6875000 0.3125000 )
337 Si tau( 337) = ( 0.5000000 0.5000000 0.5000000 )
338 Si tau( 338) = ( 0.5000000 0.6250000 0.6250000 )
339 Si tau( 339) = ( 0.6250000 0.5000000 0.6250000 )
340 Si tau( 340) = ( 0.6250000 0.6250000 0.5000000 )
341 Si tau( 341) = ( 0.5625000 0.5625000 0.5625000 )
342 Si tau( 342) = ( 0.5625000 0.6875000 0.6875000 )
343 Si tau( 343) = ( 0.6875000 0.5625000 0.6875000 )
344 Si tau( 344) = ( 0.6875000 0.6875000 0.5625000 )
345 Si tau( 345) = ( 0.5000000 0.5000000 0.7500000 )
346 Si tau( 346) = ( 0.5000000 0.6250000 0.8750000 )
347 Si tau( 347) = ( 0.6250000 0.5000000 0.8750000 )
348 Si tau( 348) = ( 0.6250000 0.6250000 0.7500000 )
349 Si tau( 349) = ( 0.5625000 0.5625000 0.8125000 )
350 Si tau( 350) = ( 0.5625000 0.6875000 0.9375000 )
351 Si tau( 351) = ( 0.6875000 0.5625000 0.9375000 )
352 Si tau( 352) = ( 0.6875000 0.6875000 0.8125000 )
353 Si tau( 353) = ( 0.5000000 0.7500000 0.0000000 )
354 Si tau( 354) = ( 0.5000000 0.8750000 0.1250000 )
355 Si tau( 355) = ( 0.6250000 0.7500000 0.1250000 )
356 Si tau( 356) = ( 0.6250000 0.8750000 0.0000000 )
357 Si tau( 357) = ( 0.5625000 0.8125000 0.0625000 )
358 Si tau( 358) = ( 0.5625000 0.9375000 0.1875000 )
359 Si tau( 359) = ( 0.6875000 0.8125000 0.1875000 )
360 Si tau( 360) = ( 0.6875000 0.9375000 0.0625000 )
361 Si tau( 361) = ( 0.5000000 0.7500000 0.2500000 )
362 Si tau( 362) = ( 0.5000000 0.8750000 0.3750000 )
363 Si tau( 363) = ( 0.6250000 0.7500000 0.3750000 )
364 Si tau( 364) = ( 0.6250000 0.8750000 0.2500000 )
365 Si tau( 365) = ( 0.5625000 0.8125000 0.3125000 )
366 Si tau( 366) = ( 0.5625000 0.9375000 0.4375000 )
367 Si tau( 367) = ( 0.6875000 0.8125000 0.4375000 )
368 Si tau( 368) = ( 0.6875000 0.9375000 0.3125000 )
369 Si tau( 369) = ( 0.5000000 0.7500000 0.5000000 )
370 Si tau( 370) = ( 0.5000000 0.8750000 0.6250000 )
371 Si tau( 371) = ( 0.6250000 0.7500000 0.6250000 )
372 Si tau( 372) = ( 0.6250000 0.8750000 0.5000000 )
373 Si tau( 373) = ( 0.5625000 0.8125000 0.5625000 )
374 Si tau( 374) = ( 0.5625000 0.9375000 0.6875000 )
375 Si tau( 375) = ( 0.6875000 0.8125000 0.6875000 )
376 Si tau( 376) = ( 0.6875000 0.9375000 0.5625000 )
377 Si tau( 377) = ( 0.5000000 0.7500000 0.7500000 )
378 Si tau( 378) = ( 0.5000000 0.8750000 0.8750000 )
379 Si tau( 379) = ( 0.6250000 0.7500000 0.8750000 )
380 Si tau( 380) = ( 0.6250000 0.8750000 0.7500000 )
381 Si tau( 381) = ( 0.5625000 0.8125000 0.8125000 )
382 Si tau( 382) = ( 0.5625000 0.9375000 0.9375000 )
383 Si tau( 383) = ( 0.6875000 0.8125000 0.9375000 )
384 Si tau( 384) = ( 0.6875000 0.9375000 0.8125000 )
385 Si tau( 385) = ( 0.7500000 0.0000000 0.0000000 )
386 Si tau( 386) = ( 0.7500000 0.1250000 0.1250000 )
387 Si tau( 387) = ( 0.8750000 0.0000000 0.1250000 )
388 Si tau( 388) = ( 0.8750000 0.1250000 0.0000000 )
389 Si tau( 389) = ( 0.8125000 0.0625000 0.0625000 )
390 Si tau( 390) = ( 0.8125000 0.1875000 0.1875000 )
391 Si tau( 391) = ( 0.9375000 0.0625000 0.1875000 )
392 Si tau( 392) = ( 0.9375000 0.1875000 0.0625000 )
393 Si tau( 393) = ( 0.7500000 0.0000000 0.2500000 )
394 Si tau( 394) = ( 0.7500000 0.1250000 0.3750000 )
395 Si tau( 395) = ( 0.8750000 0.0000000 0.3750000 )
396 Si tau( 396) = ( 0.8750000 0.1250000 0.2500000 )
397 Si tau( 397) = ( 0.8125000 0.0625000 0.3125000 )
398 Si tau( 398) = ( 0.8125000 0.1875000 0.4375000 )
399 Si tau( 399) = ( 0.9375000 0.0625000 0.4375000 )
400 Si tau( 400) = ( 0.9375000 0.1875000 0.3125000 )
401 Si tau( 401) = ( 0.7500000 0.0000000 0.5000000 )
402 Si tau( 402) = ( 0.7500000 0.1250000 0.6250000 )
403 Si tau( 403) = ( 0.8750000 0.0000000 0.6250000 )
404 Si tau( 404) = ( 0.8750000 0.1250000 0.5000000 )
405 Si tau( 405) = ( 0.8125000 0.0625000 0.5625000 )
406 Si tau( 406) = ( 0.8125000 0.1875000 0.6875000 )
407 Si tau( 407) = ( 0.9375000 0.0625000 0.6875000 )
408 Si tau( 408) = ( 0.9375000 0.1875000 0.5625000 )
409 Si tau( 409) = ( 0.7500000 0.0000000 0.7500000 )
410 Si tau( 410) = ( 0.7500000 0.1250000 0.8750000 )
411 Si tau( 411) = ( 0.8750000 0.0000000 0.8750000 )
412 Si tau( 412) = ( 0.8750000 0.1250000 0.7500000 )
413 Si tau( 413) = ( 0.8125000 0.0625000 0.8125000 )
414 Si tau( 414) = ( 0.8125000 0.1875000 0.9375000 )
415 Si tau( 415) = ( 0.9375000 0.0625000 0.9375000 )
416 Si tau( 416) = ( 0.9375000 0.1875000 0.8125000 )
417 Si tau( 417) = ( 0.7500000 0.2500000 0.0000000 )
418 Si tau( 418) = ( 0.7500000 0.3750000 0.1250000 )
419 Si tau( 419) = ( 0.8750000 0.2500000 0.1250000 )
420 Si tau( 420) = ( 0.8750000 0.3750000 0.0000000 )
421 Si tau( 421) = ( 0.8125000 0.3125000 0.0625000 )
422 Si tau( 422) = ( 0.8125000 0.4375000 0.1875000 )
423 Si tau( 423) = ( 0.9375000 0.3125000 0.1875000 )
424 Si tau( 424) = ( 0.9375000 0.4375000 0.0625000 )
425 Si tau( 425) = ( 0.7500000 0.2500000 0.2500000 )
426 Si tau( 426) = ( 0.7500000 0.3750000 0.3750000 )
427 Si tau( 427) = ( 0.8750000 0.2500000 0.3750000 )
428 Si tau( 428) = ( 0.8750000 0.3750000 0.2500000 )
429 Si tau( 429) = ( 0.8125000 0.3125000 0.3125000 )
430 Si tau( 430) = ( 0.8125000 0.4375000 0.4375000 )
431 Si tau( 431) = ( 0.9375000 0.3125000 0.4375000 )
432 Si tau( 432) = ( 0.9375000 0.4375000 0.3125000 )
433 Si tau( 433) = ( 0.7500000 0.2500000 0.5000000 )
434 Si tau( 434) = ( 0.7500000 0.3750000 0.6250000 )
435 Si tau( 435) = ( 0.8750000 0.2500000 0.6250000 )
436 Si tau( 436) = ( 0.8750000 0.3750000 0.5000000 )
437 Si tau( 437) = ( 0.8125000 0.3125000 0.5625000 )
438 Si tau( 438) = ( 0.8125000 0.4375000 0.6875000 )
439 Si tau( 439) = ( 0.9375000 0.3125000 0.6875000 )
440 Si tau( 440) = ( 0.9375000 0.4375000 0.5625000 )
441 Si tau( 441) = ( 0.7500000 0.2500000 0.7500000 )
442 Si tau( 442) = ( 0.7500000 0.3750000 0.8750000 )
443 Si tau( 443) = ( 0.8750000 0.2500000 0.8750000 )
444 Si tau( 444) = ( 0.8750000 0.3750000 0.7500000 )
445 Si tau( 445) = ( 0.8125000 0.3125000 0.8125000 )
446 Si tau( 446) = ( 0.8125000 0.4375000 0.9375000 )
447 Si tau( 447) = ( 0.9375000 0.3125000 0.9375000 )
448 Si tau( 448) = ( 0.9375000 0.4375000 0.8125000 )
449 Si tau( 449) = ( 0.7500000 0.5000000 0.0000000 )
450 Si tau( 450) = ( 0.7500000 0.6250000 0.1250000 )
451 Si tau( 451) = ( 0.8750000 0.5000000 0.1250000 )
452 Si tau( 452) = ( 0.8750000 0.6250000 0.0000000 )
453 Si tau( 453) = ( 0.8125000 0.5625000 0.0625000 )
454 Si tau( 454) = ( 0.8125000 0.6875000 0.1875000 )
455 Si tau( 455) = ( 0.9375000 0.5625000 0.1875000 )
456 Si tau( 456) = ( 0.9375000 0.6875000 0.0625000 )
457 Si tau( 457) = ( 0.7500000 0.5000000 0.2500000 )
458 Si tau( 458) = ( 0.7500000 0.6250000 0.3750000 )
459 Si tau( 459) = ( 0.8750000 0.5000000 0.3750000 )
460 Si tau( 460) = ( 0.8750000 0.6250000 0.2500000 )
461 Si tau( 461) = ( 0.8125000 0.5625000 0.3125000 )
462 Si tau( 462) = ( 0.8125000 0.6875000 0.4375000 )
463 Si tau( 463) = ( 0.9375000 0.5625000 0.4375000 )
464 Si tau( 464) = ( 0.9375000 0.6875000 0.3125000 )
465 Si tau( 465) = ( 0.7500000 0.5000000 0.5000000 )
466 Si tau( 466) = ( 0.7500000 0.6250000 0.6250000 )
467 Si tau( 467) = ( 0.8750000 0.5000000 0.6250000 )
468 Si tau( 468) = ( 0.8750000 0.6250000 0.5000000 )
469 Si tau( 469) = ( 0.8125000 0.5625000 0.5625000 )
470 Si tau( 470) = ( 0.8125000 0.6875000 0.6875000 )
471 Si tau( 471) = ( 0.9375000 0.5625000 0.6875000 )
472 Si tau( 472) = ( 0.9375000 0.6875000 0.5625000 )
473 Si tau( 473) = ( 0.7500000 0.5000000 0.7500000 )
474 Si tau( 474) = ( 0.7500000 0.6250000 0.8750000 )
475 Si tau( 475) = ( 0.8750000 0.5000000 0.8750000 )
476 Si tau( 476) = ( 0.8750000 0.6250000 0.7500000 )
477 Si tau( 477) = ( 0.8125000 0.5625000 0.8125000 )
478 Si tau( 478) = ( 0.8125000 0.6875000 0.9375000 )
479 Si tau( 479) = ( 0.9375000 0.5625000 0.9375000 )
480 Si tau( 480) = ( 0.9375000 0.6875000 0.8125000 )
481 Si tau( 481) = ( 0.7500000 0.7500000 0.0000000 )
482 Si tau( 482) = ( 0.7500000 0.8750000 0.1250000 )
483 Si tau( 483) = ( 0.8750000 0.7500000 0.1250000 )
484 Si tau( 484) = ( 0.8750000 0.8750000 0.0000000 )
485 Si tau( 485) = ( 0.8125000 0.8125000 0.0625000 )
486 Si tau( 486) = ( 0.8125000 0.9375000 0.1875000 )
487 Si tau( 487) = ( 0.9375000 0.8125000 0.1875000 )
488 Si tau( 488) = ( 0.9375000 0.9375000 0.0625000 )
489 Si tau( 489) = ( 0.7500000 0.7500000 0.2500000 )
490 Si tau( 490) = ( 0.7500000 0.8750000 0.3750000 )
491 Si tau( 491) = ( 0.8750000 0.7500000 0.3750000 )
492 Si tau( 492) = ( 0.8750000 0.8750000 0.2500000 )
493 Si tau( 493) = ( 0.8125000 0.8125000 0.3125000 )
494 Si tau( 494) = ( 0.8125000 0.9375000 0.4375000 )
495 Si tau( 495) = ( 0.9375000 0.8125000 0.4375000 )
496 Si tau( 496) = ( 0.9375000 0.9375000 0.3125000 )
497 Si tau( 497) = ( 0.7500000 0.7500000 0.5000000 )
498 Si tau( 498) = ( 0.7500000 0.8750000 0.6250000 )
499 Si tau( 499) = ( 0.8750000 0.7500000 0.6250000 )
500 Si tau( 500) = ( 0.8750000 0.8750000 0.5000000 )
501 Si tau( 501) = ( 0.8125000 0.8125000 0.5625000 )
502 Si tau( 502) = ( 0.8125000 0.9375000 0.6875000 )
503 Si tau( 503) = ( 0.9375000 0.8125000 0.6875000 )
504 Si tau( 504) = ( 0.9375000 0.9375000 0.5625000 )
505 Si tau( 505) = ( 0.7500000 0.7500000 0.7500000 )
506 Si tau( 506) = ( 0.7500000 0.8750000 0.8750000 )
507 Si tau( 507) = ( 0.8750000 0.7500000 0.8750000 )
508 Si tau( 508) = ( 0.8750000 0.8750000 0.7500000 )
509 Si tau( 509) = ( 0.8125000 0.8125000 0.8125000 )
510 Si tau( 510) = ( 0.8125000 0.9375000 0.9375000 )
511 Si tau( 511) = ( 0.9375000 0.8125000 0.9375000 )
512 Si tau( 512) = ( 0.9375000 0.9375000 0.8125000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 4341267 G-vectors FFT dimensions: ( 216, 216, 216)
Smooth grid: 1533851 G-vectors FFT dimensions: ( 144, 144, 144)
Estimated max dynamical RAM per process > 3.58 GB
Estimated total dynamical RAM > 143.19 GB
Initial potential from superposition of free atoms
starting charge 2047.7137, renormalised to 2048.0000
Starting wfcs are 2048 randomized atomic wfcs
total cpu time spent up to now is 78.7 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.25E-04, avg # of iterations = 2.0
total cpu time spent up to now is 302.4 secs
total energy = -5846.15145661 Ry
estimated scf accuracy < 13.85979730 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.77E-04, avg # of iterations = 1.0
total cpu time spent up to now is 394.6 secs
total energy = -5846.62049500 Ry
estimated scf accuracy < 0.72642956 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.55E-05, avg # of iterations = 3.0
total cpu time spent up to now is 538.4 secs
total energy = -5846.81698785 Ry
estimated scf accuracy < 0.02520279 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-06, avg # of iterations = 5.0
total cpu time spent up to now is 731.7 secs
total energy = -5846.83665316 Ry
estimated scf accuracy < 0.00479491 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.34E-07, avg # of iterations = 4.0
total cpu time spent up to now is 872.1 secs
total energy = -5846.83778607 Ry
estimated scf accuracy < 0.00188041 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.18E-08, avg # of iterations = 3.0
total cpu time spent up to now is 989.8 secs
total energy = -5846.83798698 Ry
estimated scf accuracy < 0.00030794 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-08, avg # of iterations = 5.0
total cpu time spent up to now is 1123.6 secs
total energy = -5846.83804457 Ry
estimated scf accuracy < 0.00003363 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 6.0
total cpu time spent up to now is 1272.7 secs
total energy = -5846.83805387 Ry
estimated scf accuracy < 0.00000732 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.57E-10, avg # of iterations = 8.0
total cpu time spent up to now is 1425.3 secs
total energy = -5846.83805616 Ry
estimated scf accuracy < 0.00000160 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.84E-11, avg # of iterations = 6.0
total cpu time spent up to now is 1605.5 secs
total energy = -5846.83805658 Ry
estimated scf accuracy < 0.00000376 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.84E-11, avg # of iterations = 5.0
total cpu time spent up to now is 1728.4 secs
total energy = -5846.83805613 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.84E-11, avg # of iterations = 4.0
total cpu time spent up to now is 1855.1 secs
total energy = -5846.83805643 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.28E-11, avg # of iterations = 2.0
total cpu time spent up to now is 1966.6 secs
total energy = -5846.83805639 Ry
estimated scf accuracy < 0.00000056 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.73E-11, avg # of iterations = 2.0
total cpu time spent up to now is 2066.3 secs
total energy = -5846.83805633 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 15 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-11, avg # of iterations = 5.0
total cpu time spent up to now is 2221.6 secs
total energy = -5846.83805645 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 16 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-11, avg # of iterations = 2.0
total cpu time spent up to now is 2335.8 secs
total energy = -5846.83805641 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 17 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-11, avg # of iterations = 2.0
total cpu time spent up to now is 2436.8 secs
total energy = -5846.83805639 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 18 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.71E-12, avg # of iterations = 4.0
total cpu time spent up to now is 2554.9 secs
total energy = -5846.83805641 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 19 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.14E-13, avg # of iterations = 5.0
total cpu time spent up to now is 2715.8 secs
total energy = -5846.83805642 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 20 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.48E-13, avg # of iterations = 2.0
total cpu time spent up to now is 2815.6 secs
total energy = -5846.83805642 Ry
estimated scf accuracy < 8.5E-09 Ry
iteration # 21 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.17E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2907.9 secs
total energy = -5846.83805642 Ry
estimated scf accuracy < 6.3E-09 Ry
iteration # 22 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.07E-13, avg # of iterations = 4.0
total cpu time spent up to now is 3025.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (191735 PWs) bands (ev):
-5.7563 -5.4842 -5.4837 -5.4833 -5.4833 -5.4829 -5.4826 -5.2181
-5.2167 -5.2160 -5.2159 -5.2159 -5.2159 -5.2159 -5.2158 -5.2158
-5.2157 -5.2151 -5.2140 -4.9582 -4.9569 -4.9566 -4.9565 -4.9564
-4.9564 -4.9561 -4.9550 -4.6756 -4.6746 -4.6742 -4.6742 -4.6739
-4.6731 -4.4324 -4.4284 -4.4273 -4.4272 -4.4270 -4.4269 -4.4269
-4.4269 -4.4268 -4.4268 -4.4268 -4.4267 -4.4267 -4.4267 -4.4267
-4.4267 -4.4266 -4.4266 -4.4266 -4.4265 -4.4263 -4.4262 -4.4251
-4.4218 -4.2050 -4.2012 -4.2001 -4.2000 -4.1997 -4.1997 -4.1996
-4.1996 -4.1996 -4.1996 -4.1996 -4.1996 -4.1995 -4.1995 -4.1995
-4.1995 -4.1995 -4.1995 -4.1994 -4.1994 -4.1991 -4.1991 -4.1980
-4.1945 -3.7152 -3.7132 -3.7124 -3.7123 -3.7123 -3.7123 -3.7122
-3.7122 -3.7122 -3.7121 -3.7114 -3.7097 -3.5878 -3.5844 -3.5830
-3.5828 -3.5827 -3.5827 -3.5826 -3.5825 -3.5825 -3.5825 -3.5825
-3.5825 -3.5825 -3.5824 -3.5824 -3.5824 -3.5824 -3.5823 -3.5823
-3.5822 -3.5821 -3.5820 -3.5807 -3.5775 -3.4253 -3.4248 -3.4241
-3.4236 -3.3630 -3.3620 -3.3615 -3.3615 -3.3611 -3.3602 -3.1689
-3.1650 -3.1633 -3.1632 -3.1632 -3.1630 -3.1630 -3.1629 -3.1629
-3.1629 -3.1629 -3.1629 -3.1629 -3.1628 -3.1628 -3.1628 -3.1628
-3.1627 -3.1627 -3.1626 -3.1626 -3.1624 -3.1610 -3.1575 -3.0433
-3.0401 -3.0384 -3.0382 -3.0381 -3.0380 -3.0380 -3.0379 -3.0379
-3.0379 -3.0379 -3.0379 -3.0378 -3.0378 -3.0378 -3.0378 -3.0378
-3.0377 -3.0377 -3.0376 -3.0375 -3.0373 -3.0357 -3.0324 -2.8904
-2.8880 -2.8863 -2.8859 -2.8858 -2.8858 -2.8857 -2.8857 -2.8857
-2.8857 -2.8856 -2.8856 -2.8856 -2.8856 -2.8856 -2.8856 -2.8856
-2.8855 -2.8855 -2.8854 -2.8854 -2.8850 -2.8833 -2.8805 -2.6437
-2.6409 -2.6390 -2.6388 -2.6388 -2.6387 -2.6386 -2.6386 -2.6386
-2.6386 -2.6385 -2.6385 -2.6385 -2.6385 -2.6384 -2.6384 -2.6384
-2.6384 -2.6383 -2.6382 -2.6382 -2.6380 -2.6361 -2.6329 -2.0276
-2.0264 -2.0253 -2.0252 -2.0251 -2.0250 -2.0250 -2.0249 -2.0248
-2.0247 -2.0237 -2.0224 -1.6128 -1.6121 -1.6113 -1.6113 -1.6107
-1.6100 -1.5387 -1.5362 -1.5336 -1.5336 -1.5334 -1.5333 -1.5333
-1.5333 -1.5333 -1.5333 -1.5333 -1.5332 -1.5332 -1.5332 -1.5332
-1.5332 -1.5332 -1.5331 -1.5331 -1.5330 -1.5329 -1.5328 -1.5306
-1.5279 -1.4497 -1.4488 -1.4475 -1.4474 -1.4473 -1.4472 -1.4472
-1.4472 -1.4472 -1.4470 -1.4458 -1.4444 -1.0239 -1.0227 -1.0214
-1.0214 -1.0213 -1.0212 -1.0211 -1.0211 -1.0210 -1.0210 -1.0198
-1.0185 -0.7656 -0.7648 -0.7646 -0.7638 -0.5868 -0.5837 -0.5816
-0.5815 -0.5815 -0.5814 -0.5813 -0.5813 -0.5812 -0.5812 -0.5812
-0.5812 -0.5812 -0.5812 -0.5811 -0.5811 -0.5811 -0.5810 -0.5809
-0.5808 -0.5808 -0.5808 -0.5789 -0.5758 -0.3681 -0.3666 -0.3636
-0.3634 -0.3633 -0.3633 -0.3633 -0.3632 -0.3632 -0.3631 -0.3631
-0.3631 -0.3631 -0.3631 -0.3630 -0.3630 -0.3629 -0.3629 -0.3629
-0.3628 -0.3628 -0.3625 -0.3598 -0.3581 -0.1848 -0.1814 -0.1775
-0.1774 -0.1773 -0.1772 -0.1771 -0.1771 -0.1771 -0.1771 -0.1770
-0.1770 -0.1770 -0.1769 -0.1769 -0.1769 -0.1769 -0.1768 -0.1768
-0.1767 -0.1766 -0.1766 -0.1753 -0.1752 -0.1739 -0.1734 -0.1729
-0.1726 -0.1726 -0.1724 -0.1724 -0.1723 -0.1723 -0.1722 -0.1722
-0.1722 -0.1722 -0.1722 -0.1722 -0.1722 -0.1722 -0.1720 -0.1720
-0.1719 -0.1719 -0.1715 -0.1684 -0.1636 0.2377 0.2380 0.2415
0.2416 0.2417 0.2418 0.2418 0.2419 0.2419 0.2419 0.2419
0.2419 0.2419 0.2420 0.2420 0.2420 0.2420 0.2421 0.2421
0.2422 0.2422 0.2424 0.2457 0.2466 0.4599 0.4600 0.4610
0.4610 0.4620 0.4621 0.7238 0.7238 0.7256 0.7257 0.7257
0.7258 0.7258 0.7259 0.7259 0.7260 0.7276 0.7279 0.9172
0.9176 0.9202 0.9208 0.9208 0.9209 0.9209 0.9209 0.9209
0.9209 0.9210 0.9211 0.9211 0.9211 0.9212 0.9212 0.9212
0.9213 0.9213 0.9213 0.9213 0.9218 0.9245 0.9252 1.9015
1.9033 1.9035 1.9036 1.9037 1.9038 1.9038 1.9038 1.9039
1.9040 1.9041 1.9050 1.9126 1.9144 1.9167 1.9167 1.9169
1.9169 1.9170 1.9170 1.9170 1.9170 1.9171 1.9171 1.9171
1.9171 1.9171 1.9171 1.9172 1.9172 1.9173 1.9173 1.9175
1.9175 1.9205 1.9216 1.9754 1.9774 1.9775 1.9780 1.9783
1.9783 1.9783 1.9783 1.9784 1.9784 1.9784 1.9785 1.9785
1.9785 1.9785 1.9786 1.9786 1.9786 1.9787 1.9787 1.9789
1.9795 1.9797 1.9820 2.2779 2.2783 2.2789 2.2792 2.2793
2.2796 2.2802 2.2805 2.3516 2.3527 2.3529 2.3530 2.3531
2.3532 2.3532 2.3533 2.3534 2.3535 2.3537 2.3548 2.4521
2.4522 2.4525 2.4533 2.4533 2.4533 2.4534 2.4534 2.4535
2.4542 2.4545 2.4546 2.6686 2.6693 2.6709 2.6716 2.6716
2.6718 2.6718 2.6718 2.6719 2.6719 2.6720 2.6720 2.6720
2.6721 2.6721 2.6722 2.6722 2.6722 2.6722 2.6724 2.6724
2.6731 2.6740 2.6748 2.6889 2.6896 2.6901 2.6901 2.6909
2.6915 2.7534 2.7536 2.7554 2.7561 2.7562 2.7562 2.7563
2.7563 2.7564 2.7564 2.7564 2.7565 2.7565 2.7565 2.7565
2.7565 2.7566 2.7566 2.7567 2.7568 2.7568 2.7575 2.7590
2.7593 2.7871 2.7878 2.7886 2.7888 2.7890 2.7891 2.7892
2.7893 2.7893 2.7893 2.7893 2.7893 2.7893 2.7893 2.7894
2.7894 2.7894 2.7895 2.7896 2.7896 2.7899 2.7900 2.7912
2.7920 2.8417 2.8419 2.8426 2.8435 2.8436 2.8437 2.8437
2.8438 2.8438 2.8438 2.8438 2.8438 2.8440 2.8440 2.8440
2.8440 2.8440 2.8441 2.8441 2.8442 2.8443 2.8452 2.8464
2.8464 3.3531 3.3537 3.3537 3.3538 3.3538 3.3543 3.4439
3.4444 3.4462 3.4465 3.4467 3.4469 3.4470 3.4470 3.4470
3.4470 3.4470 3.4471 3.4471 3.4471 3.4471 3.4471 3.4472
3.4472 3.4472 3.4475 3.4476 3.4478 3.4494 3.4494 3.4897
3.4916 3.4918 3.4931 3.4932 3.4932 3.4933 3.4933 3.4933
3.4934 3.4934 3.4934 3.4934 3.4935 3.4935 3.4935 3.4935
3.4936 3.4936 3.4937 3.4937 3.4950 3.4952 3.4965 3.5207
3.5224 3.5230 3.5231 3.5231 3.5232 3.5232 3.5232 3.5233
3.5233 3.5242 3.5259 3.5978 3.5992 3.5994 3.5994 3.5995
3.5995 3.5995 3.5996 3.5996 3.5997 3.5999 3.6010 3.6199
3.6201 3.6219 3.6219 3.6221 3.6223 3.6224 3.6224 3.6224
3.6224 3.6225 3.6225 3.6225 3.6225 3.6225 3.6225 3.6226
3.6226 3.6227 3.6228 3.6231 3.6231 3.6254 3.6254 3.7413
3.7431 3.7440 3.7449 3.7450 3.7450 3.7451 3.7451 3.7451
3.7452 3.7452 3.7452 3.7452 3.7452 3.7452 3.7453 3.7453
3.7453 3.7454 3.7454 3.7455 3.7464 3.7474 3.7489 3.7798
3.7804 3.7808 3.7810 3.7810 3.7810 3.7812 3.7812 3.7813
3.7814 3.7821 3.7828 3.9976 3.9997 4.0009 4.0009 4.0010
4.0012 4.0012 4.0013 4.0014 4.0014 4.0014 4.0014 4.0015
4.0015 4.0015 4.0015 4.0016 4.0016 4.0017 4.0019 4.0019
4.0020 4.0032 4.0048 4.0445 4.0453 4.0469 4.0470 4.0473
4.0474 4.0475 4.0475 4.0475 4.0476 4.0476 4.0476 4.0476
4.0476 4.0476 4.0477 4.0477 4.0477 4.0478 4.0479 4.0482
4.0482 4.0504 4.0512 4.3144 4.3162 4.3166 4.3167 4.3168
4.3168 4.3168 4.3168 4.3169 4.3169 4.3174 4.3189 4.3688
4.3711 4.3723 4.3727 4.3729 4.3729 4.3730 4.3731 4.3731
4.3731 4.3731 4.3731 4.3732 4.3732 4.3732 4.3732 4.3732
4.3733 4.3734 4.3734 4.3736 4.3741 4.3754 4.3777 4.5759
4.5777 4.5781 4.5784 4.5785 4.5785 4.5786 4.5786 4.5787
4.5790 4.5794 4.5807 4.6156 4.6190 4.6194 4.6199 4.6199
4.6200 4.6200 4.6201 4.6201 4.6202 4.6202 4.6202 4.6202
4.6202 4.6202 4.6203 4.6203 4.6204 4.6204 4.6205 4.6206
4.6209 4.6216 4.6253 4.7745 4.7773 4.7789 4.7790 4.7790
4.7793 4.7794 4.7794 4.7794 4.7794 4.7795 4.7795 4.7795
4.7795 4.7795 4.7795 4.7796 4.7796 4.7796 4.7799 4.7800
4.7800 4.7818 4.7844 4.8719 4.8743 4.8744 4.8744 4.8746
4.8754 4.8778 4.8783 4.8789 4.8791 4.8792 4.8792 4.8793
4.8794 4.8795 4.8796 4.8805 4.8824 4.9371 4.9398 4.9408
4.9412 4.9413 4.9414 4.9414 4.9414 4.9415 4.9415 4.9415
4.9415 4.9415 4.9415 4.9416 4.9416 4.9416 4.9417 4.9417
4.9417 4.9418 4.9422 4.9437 4.9471 5.0069 5.0080 5.0083
5.0084 5.0085 5.0086 5.0090 5.0106 5.3977 5.4004 5.4007
5.4008 5.4009 5.4009 5.4009 5.4010 5.4010 5.4011 5.4013
5.4039 5.4441 5.4474 5.4475 5.4476 5.4477 5.4478 5.4478
5.4479 5.4479 5.4479 5.4480 5.4481 5.4482 5.4483 5.4485
5.4528 5.9119 5.9150 5.9152 5.9153 5.9155 5.9155 5.9155
5.9155 5.9157 5.9158 5.9162 5.9195 6.2078 6.2088 6.2099
highest occupied level (ev): 6.2099
! total energy = -5846.83805642 Ry
estimated scf accuracy < 8.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 1323.04107556 Ry
hartree contribution = 281.95809521 Ry
xc contribution = -3151.31284315 Ry
ewald contribution = -4300.52438403 Ry
convergence has been achieved in 22 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02844570 0.00000000 0.00000000
atom 2 type 1 force = -0.00088505 -0.00022695 -0.00022695
atom 3 type 1 force = 0.00040025 0.00022606 0.00038878
atom 4 type 1 force = 0.00040025 0.00038878 0.00022606
atom 5 type 1 force = 0.00710100 0.00521388 0.00521388
atom 6 type 1 force = 0.00037304 -0.00011361 -0.00011361
atom 7 type 1 force = 0.00004000 -0.00011439 0.00005207
atom 8 type 1 force = 0.00004000 0.00005207 -0.00011439
atom 9 type 1 force = 0.00004247 0.00000037 0.00000026
atom 10 type 1 force = 0.00001465 0.00000137 0.00000333
atom 11 type 1 force = 0.00001353 -0.00000111 -0.00000100
atom 12 type 1 force = 0.00003052 -0.00005136 0.00002248
atom 13 type 1 force = -0.00002337 -0.00000128 0.00000365
atom 14 type 1 force = -0.00000720 0.00000078 0.00000196
atom 15 type 1 force = -0.00000473 0.00000081 0.00000033
atom 16 type 1 force = -0.00000656 0.00003583 -0.00000732
atom 17 type 1 force = 0.00001144 0.00000000 0.00000000
atom 18 type 1 force = 0.00001464 -0.00000160 0.00000335
atom 19 type 1 force = 0.00001353 0.00000111 0.00000100
atom 20 type 1 force = 0.00000798 -0.00000057 0.00000048
atom 21 type 1 force = -0.00001362 -0.00000047 0.00000096
atom 22 type 1 force = -0.00001921 0.00001932 0.00001976
atom 23 type 1 force = 0.00000916 0.00001847 0.00000405
atom 24 type 1 force = 0.00000217 0.00000766 0.00000112
atom 25 type 1 force = 0.00004247 -0.00000037 -0.00000026
atom 26 type 1 force = -0.00087263 0.00021228 -0.00021228
atom 27 type 1 force = 0.00040025 -0.00022606 -0.00038878
atom 28 type 1 force = 0.00003053 -0.00005009 -0.00000724
atom 29 type 1 force = -0.00007112 0.00007355 0.00005617
atom 30 type 1 force = -0.00007112 -0.00005617 -0.00007355
atom 31 type 1 force = -0.00000590 -0.00005324 0.00005324
atom 32 type 1 force = -0.00001277 0.00000047 -0.00000047
atom 33 type 1 force = 0.00004247 0.00000026 0.00000037
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atom 402 type 1 force = 0.00000026 0.00001650 -0.00000024
atom 403 type 1 force = 0.00001346 0.00000096 -0.00000114
atom 404 type 1 force = 0.00000767 0.00000032 0.00000053
atom 405 type 1 force = -0.00000539 -0.00000076 0.00000051
atom 406 type 1 force = -0.00000704 -0.00003609 -0.00000744
atom 407 type 1 force = -0.00002391 0.00000190 0.00000404
atom 408 type 1 force = -0.00000744 -0.00000063 0.00000207
atom 409 type 1 force = 0.00000045 -0.00004783 0.00002369
atom 410 type 1 force = -0.00000392 -0.00000833 0.00000833
atom 411 type 1 force = 0.00038048 -0.00021486 0.00037307
atom 412 type 1 force = 0.00003022 0.00005026 0.00002352
atom 413 type 1 force = 0.00003355 0.00011188 0.00004734
atom 414 type 1 force = 0.00003355 -0.00004734 -0.00011188
atom 415 type 1 force = 0.00674942 -0.00451771 0.00451771
atom 416 type 1 force = 0.00036243 0.00011269 -0.00011269
atom 417 type 1 force = 0.00000045 -0.00002369 0.00004783
atom 418 type 1 force = 0.00000062 -0.00000417 0.00001420
atom 419 type 1 force = 0.00003019 -0.00000860 0.00005271
atom 420 type 1 force = 0.00001346 0.00000114 -0.00000096
atom 421 type 1 force = 0.00000848 0.00000351 -0.00002026
atom 422 type 1 force = 0.00000162 0.00000118 -0.00000771
atom 423 type 1 force = -0.00001872 0.00001969 -0.00001932
atom 424 type 1 force = -0.00001401 0.00000097 0.00000046
atom 425 type 1 force = 0.00000499 0.00000149 0.00000149
atom 426 type 1 force = -0.00000029 0.00000230 0.00000230
atom 427 type 1 force = 0.00000483 0.00001708 -0.00000237
atom 428 type 1 force = 0.00000483 -0.00000237 0.00001708
atom 429 type 1 force = -0.00000386 -0.00000075 -0.00000075
atom 430 type 1 force = 0.00000121 -0.00000299 -0.00000299
atom 431 type 1 force = -0.00000281 -0.00000595 0.00000542
atom 432 type 1 force = -0.00000281 0.00000542 -0.00000595
atom 433 type 1 force = -0.00000067 0.00000916 -0.00000165
atom 434 type 1 force = -0.00000026 0.00000271 -0.00000271
atom 435 type 1 force = 0.00000519 0.00001341 0.00000920
atom 436 type 1 force = -0.00000013 0.00000899 0.00000046
atom 437 type 1 force = 0.00000331 -0.00001227 0.00000070
atom 438 type 1 force = 0.00000331 -0.00000070 0.00001227
atom 439 type 1 force = 0.00011106 0.00002250 -0.00002250
atom 440 type 1 force = 0.00004008 0.00000114 -0.00000114
atom 441 type 1 force = 0.00000536 0.00000094 -0.00000094
atom 442 type 1 force = 0.00000026 0.00000024 -0.00001650
atom 443 type 1 force = 0.00003022 -0.00002352 -0.00005026
atom 444 type 1 force = 0.00000519 -0.00000920 -0.00001341
atom 445 type 1 force = -0.00000704 0.00000744 0.00003609
atom 446 type 1 force = -0.00000539 -0.00000051 0.00000076
atom 447 type 1 force = -0.00002391 -0.00000404 -0.00000190
atom 448 type 1 force = -0.00000744 -0.00000207 0.00000063
atom 449 type 1 force = 0.00000552 0.00000000 0.00000000
atom 450 type 1 force = 0.00000026 -0.00000024 0.00001650
atom 451 type 1 force = 0.00000767 0.00000053 0.00000032
atom 452 type 1 force = 0.00001346 -0.00000114 0.00000096
atom 453 type 1 force = -0.00000539 0.00000051 -0.00000076
atom 454 type 1 force = -0.00000704 -0.00000744 -0.00003609
atom 455 type 1 force = -0.00000744 0.00000207 -0.00000063
atom 456 type 1 force = -0.00002391 0.00000404 0.00000190
atom 457 type 1 force = -0.00000067 -0.00000165 0.00000916
atom 458 type 1 force = -0.00000026 -0.00000271 0.00000271
atom 459 type 1 force = -0.00000013 0.00000046 0.00000899
atom 460 type 1 force = 0.00000519 0.00000920 0.00001341
atom 461 type 1 force = 0.00000331 0.00000070 -0.00001227
atom 462 type 1 force = 0.00000331 0.00001227 -0.00000070
atom 463 type 1 force = 0.00004008 -0.00000114 0.00000114
atom 464 type 1 force = 0.00011106 -0.00002250 0.00002250
atom 465 type 1 force = -0.00000060 0.00000000 0.00000000
atom 466 type 1 force = -0.00000029 -0.00000230 -0.00000230
atom 467 type 1 force = -0.00000013 -0.00000046 -0.00000899
atom 468 type 1 force = -0.00000013 -0.00000899 -0.00000046
atom 469 type 1 force = 0.00000121 0.00000299 0.00000299
atom 470 type 1 force = -0.00000386 0.00000075 0.00000075
atom 471 type 1 force = -0.00000281 -0.00000542 0.00000595
atom 472 type 1 force = -0.00000281 0.00000595 -0.00000542
atom 473 type 1 force = -0.00000067 0.00000165 -0.00000916
atom 474 type 1 force = 0.00000062 0.00000417 -0.00001420
atom 475 type 1 force = 0.00000767 -0.00000053 -0.00000032
atom 476 type 1 force = 0.00000483 0.00000237 -0.00001708
atom 477 type 1 force = 0.00000162 -0.00000118 0.00000771
atom 478 type 1 force = 0.00000848 -0.00000351 0.00002026
atom 479 type 1 force = -0.00001401 -0.00000097 -0.00000046
atom 480 type 1 force = -0.00001872 -0.00001969 0.00001932
atom 481 type 1 force = 0.00000045 0.00002369 -0.00004783
atom 482 type 1 force = -0.00000392 0.00000833 -0.00000833
atom 483 type 1 force = 0.00003022 0.00002352 0.00005026
atom 484 type 1 force = 0.00038048 0.00037307 -0.00021486
atom 485 type 1 force = 0.00003355 0.00004734 0.00011188
atom 486 type 1 force = 0.00003355 -0.00011188 -0.00004734
atom 487 type 1 force = 0.00036243 -0.00011269 0.00011269
atom 488 type 1 force = 0.00674942 0.00451771 -0.00451771
atom 489 type 1 force = 0.00000536 -0.00000094 0.00000094
atom 490 type 1 force = 0.00000026 -0.00001650 0.00000024
atom 491 type 1 force = 0.00000519 -0.00001341 -0.00000920
atom 492 type 1 force = 0.00003022 -0.00005026 -0.00002352
atom 493 type 1 force = -0.00000704 0.00003609 0.00000744
atom 494 type 1 force = -0.00000539 0.00000076 -0.00000051
atom 495 type 1 force = -0.00000744 0.00000063 -0.00000207
atom 496 type 1 force = -0.00002391 -0.00000190 -0.00000404
atom 497 type 1 force = -0.00000067 -0.00000916 0.00000165
atom 498 type 1 force = 0.00000062 -0.00001420 0.00000417
atom 499 type 1 force = 0.00000483 -0.00001708 0.00000237
atom 500 type 1 force = 0.00000767 -0.00000032 -0.00000053
atom 501 type 1 force = 0.00000162 0.00000771 -0.00000118
atom 502 type 1 force = 0.00000848 0.00002026 -0.00000351
atom 503 type 1 force = -0.00001872 0.00001932 -0.00001969
atom 504 type 1 force = -0.00001401 -0.00000046 -0.00000097
atom 505 type 1 force = 0.00000499 -0.00000149 -0.00000149
atom 506 type 1 force = -0.00000500 0.00002272 0.00002272
atom 507 type 1 force = 0.00003019 0.00000860 -0.00005271
atom 508 type 1 force = 0.00003019 -0.00005271 0.00000860
atom 509 type 1 force = -0.00001335 0.00000120 0.00000120
atom 510 type 1 force = -0.00000649 -0.00005426 -0.00005426
atom 511 type 1 force = -0.00006540 -0.00005115 0.00007873
atom 512 type 1 force = -0.00006540 0.00007873 -0.00005115
Total force = 0.034628 Total SCF correction = 0.000064
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 20.22
0.00013744 0.00000000 0.00000000 20.22 0.00 0.00
0.00000000 0.00013750 0.00000058 0.00 20.23 0.09
0.00000000 0.00000058 0.00013750 0.00 0.09 20.23
Writing all to output data dir ./tmp/si512_us.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 75.94s CPU 78.51s WALL ( 1 calls)
electrons : 2860.31s CPU 2946.96s WALL ( 1 calls)
forces : 39.01s CPU 39.84s WALL ( 1 calls)
stress : 40.61s CPU 41.75s WALL ( 1 calls)
Called by init_run:
wfcinit : 66.70s CPU 69.04s WALL ( 1 calls)
potinit : 0.41s CPU 0.47s WALL ( 1 calls)
hinit0 : 1.31s CPU 1.35s WALL ( 1 calls)
Called by electrons:
c_bands : 2412.64s CPU 2487.07s WALL ( 23 calls)
sum_band : 339.07s CPU 349.49s WALL ( 23 calls)
v_of_rho : 8.21s CPU 8.77s WALL ( 23 calls)
newd : 102.08s CPU 103.10s WALL ( 23 calls)
mix_rho : 1.95s CPU 2.11s WALL ( 23 calls)
Called by c_bands:
init_us_2 : 33.21s CPU 33.72s WALL ( 48 calls)
cegterg : 2379.96s CPU 2452.08s WALL ( 23 calls)
Called by *egterg:
cdiaghg : 99.71s CPU 103.32s WALL ( 105 calls)
h_psi : 1226.24s CPU 1270.08s WALL ( 107 calls)
s_psi : 536.90s CPU 552.17s WALL ( 107 calls)
g_psi : 2.43s CPU 2.47s WALL ( 83 calls)
Called by h_psi:
h_psi:calbec : 602.04s CPU 612.06s WALL ( 107 calls)
vloc_psi : 87.24s CPU 110.45s WALL ( 107 calls)
add_vuspsi : 532.39s CPU 541.21s WALL ( 107 calls)
General routines
calbec : 830.55s CPU 844.38s WALL ( 132 calls)
fft : 5.94s CPU 6.74s WALL ( 323 calls)
ffts : 0.63s CPU 0.66s WALL ( 46 calls)
interpolate : 0.59s CPU 0.64s WALL ( 23 calls)
Parallel routines
PWSCF : 50m16.96s CPU 51m50.40s WALL
This run was terminated on: 7:16:48 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Al PAW 4 — Al PAW 크기 계열
입력 파일 al004_paw.in
&control calculation='scf', prefix='al004_paw', outdir='./tmp', pseudo_dir='../pseudo' tprnfor=.true., tstress=.true. / &system ibrav=0, nat=4, ntyp=1 ecutwfc=30, ecutrho=240, occupations='smearing', smearing='mv', degauss=0.02 / &electrons conv_thr=1d-9 / ATOMIC_SPECIES Al 26.98 Al.pbe-n-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS angstrom 4.05 0 0 0 4.05 0 0 0 4.05 ATOMIC_POSITIONS crystal Al 0.00000000 0.00000000 0.00000000 Al 0.00000000 0.51000000 0.50000000 Al 0.50000000 0.00000000 0.50000000 Al 0.50000000 0.50000000 0.00000000 K_POINTS automatic 8 8 8 0 0 0
원본 QE 7.6 출력 — E = -158.01215303 Ry · SCF 7회 · 1.8 s · |F|max 0.006792
Program PWSCF v.7.6 starts on 20Oct2026 at 5: 7:23
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
160561 MiB available memory on the printing compute node when the environment starts
Reading input from al004_paw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 5
R & G space division: proc/nbgrp/npool/nimage = 8
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 139 70 22 3531 1242 222
Max 140 71 23 3533 1244 225
Sum 1117 561 177 28257 9939 1791
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 7.6534 a.u.
unit-cell volume = 448.2927 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 12.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 7.653391 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Al read from file:
/home/mino/fq/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 502b6b27b9c6270cab5dd1084b96fa6d
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1135 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
8 Sym. Ops. (no inversion) found ( 4 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.0000000 0.5100000 0.5000000 )
3 Al tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
number of k points= 75 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250
k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125
k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0312500
k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0312500
k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0312500
k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0156250
k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500
k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0312500
k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250
k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0312500
k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0156250
k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125
k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0625000
k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0625000
k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0312500
k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0625000
k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0625000
k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500
k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000
k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0312500
k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0156250
k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0625000
k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500
k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0625000
k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0312500
k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250
k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0312500
k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0156250
k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062
k( 36) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0078125
k( 37) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0078125
k( 38) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0078125
k( 39) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039062
k( 40) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0156250
k( 41) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0312500
k( 42) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0312500
k( 43) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0312500
k( 44) = ( 0.3750000 0.0000000 0.1250000), wk = 0.0312500
k( 45) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0156250
k( 46) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0156250
k( 47) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250
k( 48) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0312500
k( 49) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0312500
k( 50) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250
k( 51) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250
k( 52) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0156250
k( 53) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0156250
k( 54) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0156250
k( 55) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0039062
k( 56) = ( -0.1250000 0.2500000 0.1250000), wk = 0.0312500
k( 57) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0312500
k( 58) = ( -0.1250000 -0.5000000 0.1250000), wk = 0.0156250
k( 59) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0312500
k( 60) = ( -0.1250000 0.3750000 0.2500000), wk = 0.0625000
k( 61) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0625000
k( 62) = ( -0.1250000 -0.5000000 0.2500000), wk = 0.0312500
k( 63) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0312500
k( 64) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0312500
k( 65) = ( -0.1250000 -0.5000000 0.3750000), wk = 0.0312500
k( 66) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0312500
k( 67) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0078125
k( 68) = ( -0.2500000 0.3750000 0.2500000), wk = 0.0312500
k( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250
k( 70) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0312500
k( 71) = ( -0.2500000 -0.5000000 0.3750000), wk = 0.0312500
k( 72) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0312500
k( 73) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0078125
k( 74) = ( -0.3750000 -0.5000000 0.3750000), wk = 0.0156250
k( 75) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0078125
Dense grid: 28257 G-vectors FFT dimensions: ( 40, 40, 40)
Smooth grid: 9939 G-vectors FFT dimensions: ( 30, 27, 30)
Estimated max dynamical RAM per process > 5.98 MB
Estimated total dynamical RAM > 211.62 MB
Initial potential from superposition of free atoms
starting charge 11.9908, renormalised to 12.0000
Starting wfcs are 16 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.73E-04, avg # of iterations = 4.1
total cpu time spent up to now is 0.6 secs
total energy = -158.01211423 Ry
estimated scf accuracy < 0.02143868 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.79E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -158.01204072 Ry
estimated scf accuracy < 0.00163285 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.36E-05, avg # of iterations = 3.9
total cpu time spent up to now is 0.9 secs
total energy = -158.01213379 Ry
estimated scf accuracy < 0.00001300 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-07, avg # of iterations = 6.3
total cpu time spent up to now is 1.1 secs
total energy = -158.01215274 Ry
estimated scf accuracy < 0.00000172 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-08, avg # of iterations = 2.5
total cpu time spent up to now is 1.3 secs
total energy = -158.01215299 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.17E-09, avg # of iterations = 2.1
total cpu time spent up to now is 1.4 secs
total energy = -158.01215302 Ry
estimated scf accuracy < 2.0E-09 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-11, avg # of iterations = 5.7
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1237 PWs) bands (ev):
-3.2545 4.9295 4.9295 4.9299 6.2373 6.2389 6.2411 13.0809
13.0811 13.4094
k = 0.0000 0.0000 0.1250 ( 1249 PWs) bands (ev):
-3.1134 3.4579 5.0586 5.0599 6.3739 6.3765 7.9549 11.2880
11.2900 12.5449
k = 0.0000 0.0000 0.2500 ( 1245 PWs) bands (ev):
-2.6912 1.7295 5.4463 5.4475 6.7782 6.7810 9.5976 9.5996
10.4161 11.0951
k = 0.0000 0.0000 0.3750 ( 1230 PWs) bands (ev):
-1.9902 0.2286 6.0931 6.0942 7.4241 7.4279 8.1679 8.1712
9.7457 9.7475
k = 0.0000 0.0000-0.5000 ( 1238 PWs) bands (ev):
-1.0151 -1.0145 6.9991 6.9996 7.0008 7.0015 8.0188 8.0216
8.9124 8.9131
k = 0.0000 0.1250 0.1250 ( 1257 PWs) bands (ev):
-2.9726 3.5768 3.6081 5.1877 6.5095 8.0673 8.1025 9.9070
11.3870 11.4529
k = 0.0000 0.1250 0.2500 ( 1253 PWs) bands (ev):
-2.5507 1.8654 3.9939 5.5755 6.8959 8.2724 8.4718 9.7275
10.5369 11.2336
k = 0.0000 0.1250 0.3750 ( 1239 PWs) bands (ev):
-1.8505 0.3661 4.6591 6.2225 6.7276 7.6792 8.2977 9.0134
9.9699 11.3025
k = 0.0000 0.1250-0.5000 ( 1232 PWs) bands (ev):
-0.8764 -0.8757 5.5825 5.5832 7.1286 7.1305 8.5330 8.5334
10.1906 10.1914
k = 0.0000 0.2500 0.2500 ( 1243 PWs) bands (ev):
-2.1304 2.2572 2.2897 5.9633 6.4894 7.4311 10.0875 10.1507
10.7997 10.8596
k = 0.0000 0.2500 0.3750 ( 1240 PWs) bands (ev):
-1.4322 0.7779 2.9507 5.0874 6.6107 8.0584 8.6869 10.1165
10.7709 11.6885
k = 0.0000 0.2500-0.5000 ( 1244 PWs) bands (ev):
-0.4611 -0.4602 3.8911 3.8919 7.5172 7.5195 8.9799 8.9801
11.6796 11.6812
k = 0.0000 0.3750 0.3750 ( 1244 PWs) bands (ev):
-0.7380 1.4462 1.4794 3.6291 7.2579 8.7271 9.3075 9.3689
10.8112 10.8172
k = 0.0000 0.3750-0.5000 ( 1248 PWs) bands (ev):
0.2279 0.2296 2.4155 2.4171 8.1641 8.1682 9.6531 9.6533
10.2488 10.2523
k = 0.0000-0.5000-0.5000 ( 1260 PWs) bands (ev):
1.1207 1.1540 1.2274 1.2606 8.9831 9.0442 9.1121 9.1726
10.5294 10.5354
k = 0.1250 0.1250 0.1250 ( 1258 PWs) bands (ev):
-2.8318 3.7040 3.7257 3.7483 8.1830 8.2095 8.2358 10.0190
10.0429 10.0673
k = 0.1250 0.1250 0.2500 ( 1252 PWs) bands (ev):
-2.4104 2.0014 4.1107 4.1422 8.2310 8.2863 8.7309 8.7398
10.3321 10.7666
k = 0.1250 0.1250 0.3750 ( 1240 PWs) bands (ev):
-1.7109 0.5036 4.7737 4.8054 6.8964 6.9320 9.2767 9.3025
11.0517 11.4286
k = 0.1250 0.1250-0.5000 ( 1238 PWs) bands (ev):
-0.7377 -0.7370 5.5999 5.6007 5.8498 5.8503 9.9432 9.9454
10.5435 10.5445
k = 0.1250 0.2500 0.2500 ( 1243 PWs) bands (ev):
-1.9905 2.3927 2.4252 4.5231 6.6845 8.7220 8.7657 9.0517
11.0624 11.0998
k = 0.1250 0.2500 0.3750 ( 1247 PWs) bands (ev):
-1.2930 0.9150 3.0854 5.0866 5.3424 7.3140 9.4059 9.7014
11.4846 11.5095
k = 0.1250 0.2500-0.5000 ( 1242 PWs) bands (ev):
-0.3228 -0.3219 4.0233 4.0241 6.1319 6.1333 10.3198 10.3208
10.5983 10.5985
k = 0.1250 0.3750 0.3750 ( 1242 PWs) bands (ev):
-0.5995 1.5827 1.6158 3.7619 5.8680 7.9540 7.9951 10.0688
10.3596 12.3914
k = 0.1250 0.3750-0.5000 ( 1244 PWs) bands (ev):
0.3656 0.3673 2.5509 2.5525 6.7892 6.7917 8.8944 8.8962
11.2642 11.2656
k = 0.1250-0.5000-0.5000 ( 1240 PWs) bands (ev):
1.2574 1.2907 1.3642 1.3973 7.6363 7.6771 7.7519 7.7921
12.1063 12.1364
k = 0.2500 0.2500 0.2500 ( 1244 PWs) bands (ev):
-1.5716 2.7917 2.8140 2.8377 7.0608 7.0873 7.1127 11.2632
11.4590 11.4801
k = 0.2500 0.2500 0.3750 ( 1235 PWs) bands (ev):
-0.8761 1.3255 3.4707 3.5032 5.6251 5.6590 7.7495 9.8467
12.0989 12.1315
k = 0.2500 0.2500-0.5000 ( 1250 PWs) bands (ev):
0.0913 0.0922 4.3106 4.3115 4.5583 4.5588 8.6705 8.6710
12.7978 12.8005
k = 0.2500 0.3750 0.3750 ( 1237 PWs) bands (ev):
-0.1846 1.9913 2.0242 4.0518 4.2883 6.2871 6.3227 8.4175
12.7652 14.5645
k = 0.2500 0.3750-0.5000 ( 1242 PWs) bands (ev):
0.7778 0.7795 2.9555 2.9570 5.1088 5.1107 7.2326 7.2343
13.6396 13.6420
k = 0.2500-0.5000-0.5000 ( 1232 PWs) bands (ev):
1.6668 1.7000 1.7738 1.8067 5.9682 6.0036 6.0794 6.1146
14.4540 14.4873
k = 0.3750 0.3750 0.3750 ( 1244 PWs) bands (ev):
0.5043 2.6618 2.6838 2.7081 4.8264 4.8513 4.8739 6.9768
15.3764 15.4045
k = 0.3750 0.3750-0.5000 ( 1244 PWs) bands (ev):
1.4620 1.4638 3.5289 3.5297 3.7445 3.7451 5.7832 5.7848
16.1044 16.3327
k = 0.3750-0.5000-0.5000 ( 1260 PWs) bands (ev):
2.3457 2.3787 2.4528 2.4855 4.5124 4.5460 4.6212 4.6547
16.9563 16.9928
k =-0.5000-0.5000-0.5000 ( 1208 PWs) bands (ev):
3.2357 3.2565 3.2565 3.2675 3.4706 3.4812 3.4812 3.5021
19.1048 19.1394
k = 0.0000 0.1250 0.0000 ( 1249 PWs) bands (ev):
-3.1135 3.4589 5.0585 5.0585 6.3751 6.3753 7.9549 11.2895
11.2895 12.5463
k = 0.0000 0.2500 0.0000 ( 1245 PWs) bands (ev):
-2.6914 1.7306 5.4460 5.4460 6.7795 6.7797 9.5994 9.5994
10.4112 11.0966
k = 0.0000 0.3750 0.0000 ( 1230 PWs) bands (ev):
-1.9910 0.2304 6.0919 6.0919 7.4257 7.4262 8.1706 8.1706
9.7477 9.7479
k = 0.0000-0.5000 0.0000 ( 1238 PWs) bands (ev):
-1.0674 -0.9613 6.9378 6.9378 7.0636 7.0636 8.0160 8.0174
8.9152 8.9168
k = 0.1250 0.0000 0.1250 ( 1257 PWs) bands (ev):
-2.9725 3.5915 3.5920 5.1899 6.5086 8.0849 8.0854 9.9049
11.4194 11.4231
k = 0.0000 0.2500 0.1250 ( 1253 PWs) bands (ev):
-2.5509 1.8666 3.9926 5.5752 6.8958 8.2753 8.4683 9.7294
10.5348 11.2377
k = 0.2500 0.0000 0.1250 ( 1253 PWs) bands (ev):
-2.5507 1.8655 3.9925 5.5776 6.8949 8.2743 8.4684 9.7303
10.5369 11.2325
k = 0.0000 0.3750 0.1250 ( 1239 PWs) bands (ev):
-1.8513 0.3679 4.6572 6.2213 6.7287 7.6786 8.3005 9.0121
9.9711 11.3037
k = 0.3750 0.0000 0.1250 ( 1239 PWs) bands (ev):
-1.8504 0.3662 4.6578 6.2246 6.7264 7.6773 8.3012 9.0131
9.9694 11.3022
k = 0.0000-0.5000 0.1250 ( 1232 PWs) bands (ev):
-0.9286 -0.8225 5.5269 5.6380 7.0674 7.1933 8.4942 8.5717
10.1458 10.2376
k =-0.5000 0.0000 0.1250 ( 1232 PWs) bands (ev):
-0.8763 -0.8757 5.5810 5.5822 7.1305 7.1324 8.5315 8.5342
10.1907 10.1910
k = 0.2500 0.0000 0.2500 ( 1243 PWs) bands (ev):
-2.1301 2.2728 2.2730 5.9657 6.4880 7.4301 10.1190 10.1219
10.8298 10.8307
k = 0.0000 0.3750 0.2500 ( 1240 PWs) bands (ev):
-1.4328 0.7799 2.9486 5.0881 6.6098 8.0579 8.6900 10.1174
10.7678 11.6922
k = 0.3750 0.0000 0.2500 ( 1240 PWs) bands (ev):
-1.4320 0.7782 2.9493 5.0860 6.6131 8.0564 8.6909 10.1158
10.7711 11.6929
k = 0.0000-0.5000 0.2500 ( 1244 PWs) bands (ev):
-0.5130 -0.4068 3.8366 3.9451 7.4561 7.5827 8.9366 9.0241
11.6134 11.7452
k =-0.5000 0.0000 0.2500 ( 1244 PWs) bands (ev):
-0.4607 -0.4601 3.8897 3.8906 7.5196 7.5214 8.9783 8.9811
11.6788 11.6803
k = 0.3750 0.0000 0.3750 ( 1244 PWs) bands (ev):
-0.7372 1.4622 1.4624 3.6271 7.2612 8.7245 9.3382 9.3427
10.8115 10.8147
k = 0.0000-0.5000 0.3750 ( 1248 PWs) bands (ev):
0.1769 0.2833 2.3613 2.4686 8.1044 8.2319 9.6091 9.6993
10.1835 10.3137
k =-0.5000 0.0000 0.3750 ( 1248 PWs) bands (ev):
0.2294 0.2300 2.4139 2.4147 8.1685 8.1701 9.6489 9.6549
10.2479 10.2543
k =-0.5000 0.0000-0.5000 ( 1260 PWs) bands (ev):
1.1893 1.1902 1.1902 1.1907 9.0775 9.0780 9.0780 9.0789
10.5748 10.5757
k =-0.1250 0.2500 0.1250 ( 1252 PWs) bands (ev):
-2.4106 2.0025 4.1257 4.1258 8.2591 8.2593 8.7350 8.7353
10.3312 10.7658
k =-0.1250 0.3750 0.1250 ( 1240 PWs) bands (ev):
-1.7116 0.5054 4.7880 4.7881 6.9156 6.9158 9.2884 9.2890
11.0505 11.4439
k =-0.1250-0.5000 0.1250 ( 1238 PWs) bands (ev):
-0.7899 -0.6838 5.5886 5.5901 5.8603 5.8619 9.9393 9.9412
10.5485 10.5501
k = 0.2500 0.1250 0.2500 ( 1243 PWs) bands (ev):
-1.9903 2.4082 2.4085 4.5246 6.6830 8.7410 8.7443 9.0563
11.0811 11.0813
k =-0.1250 0.3750 0.2500 ( 1247 PWs) bands (ev):
-1.2936 0.9170 3.0834 5.0865 5.3425 7.3163 9.4039 9.7006
11.4841 11.5117
k = 0.3750 0.1250 0.2500 ( 1247 PWs) bands (ev):
-1.2928 0.9152 3.0839 5.0868 5.3424 7.3155 9.4036 9.7043
11.4846 11.5086
k =-0.1250-0.5000 0.2500 ( 1242 PWs) bands (ev):
-0.3747 -0.2685 3.9690 4.0772 6.0772 6.1895 10.2600 10.3796
10.5493 10.6486
k =-0.5000 0.1250 0.2500 ( 1242 PWs) bands (ev):
-0.3225 -0.3218 4.0218 4.0228 6.1337 6.1346 10.3137 10.3206
10.5990 10.6057
k = 0.3750 0.1250 0.3750 ( 1242 PWs) bands (ev):
-0.5987 1.5986 1.5988 3.7598 5.8703 7.9749 7.9752 10.0664
10.3623 12.4004
k =-0.1250-0.5000 0.3750 ( 1244 PWs) bands (ev):
0.3146 0.4209 2.4967 2.6041 6.7351 6.8489 8.8352 8.9523
11.2145 11.3180
k =-0.5000 0.1250 0.3750 ( 1244 PWs) bands (ev):
0.3669 0.3677 2.5492 2.5501 6.7924 6.7932 8.8938 8.8939
11.2667 11.2671
k =-0.5000 0.1250-0.5000 ( 1240 PWs) bands (ev):
1.3260 1.3269 1.3269 1.3275 7.7145 7.7147 7.7147 7.7156
12.1704 12.1710
k =-0.2500 0.3750 0.2500 ( 1235 PWs) bands (ev):
-0.8767 1.3274 3.4856 3.4856 5.6434 5.6435 7.7473 9.8477
12.1139 12.1141
k =-0.2500-0.5000 0.2500 ( 1250 PWs) bands (ev):
0.0393 0.1456 4.2999 4.3013 4.5683 4.5699 8.6126 8.7278
12.7929 12.7947
k = 0.3750 0.2500 0.3750 ( 1237 PWs) bands (ev):
-0.1840 2.0068 2.0071 4.0519 4.2882 6.3054 6.3060 8.4167
12.7668 14.5961
k =-0.2500-0.5000 0.3750 ( 1242 PWs) bands (ev):
0.7267 0.8332 2.9014 3.0086 5.0564 5.1659 7.1757 7.2884
13.5895 13.6950
k =-0.5000 0.2500 0.3750 ( 1242 PWs) bands (ev):
0.7788 0.7798 2.9534 2.9545 5.1117 5.1126 7.2322 7.2330
13.6426 13.6429
k =-0.5000 0.2500-0.5000 ( 1232 PWs) bands (ev):
1.7349 1.7362 1.7362 1.7369 6.0416 6.0420 6.0420 6.0433
14.5239 14.5244
k =-0.3750-0.5000 0.3750 ( 1244 PWs) bands (ev):
1.4108 1.5175 3.5170 3.5183 3.7558 3.7573 5.7275 5.8379
16.0931 16.0961
k =-0.5000 0.3750-0.5000 ( 1260 PWs) bands (ev):
2.4121 2.4145 2.4145 2.4157 4.5838 4.5847 4.5847 4.5871
17.0288 17.0296
the Fermi energy is 7.9400 ev
! total energy = -158.01215303 Ry
total all-electron energy = -1942.583274 Ry
estimated scf accuracy < 1.7E-10 Ry
smearing contrib. (-TS) = -0.00048562 Ry
internal energy E=F+TS = -158.01166741 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 12.59541911 Ry
hartree contribution = 0.02413103 Ry
xc contribution = -10.34972681 Ry
ewald contribution = -21.56478495 Ry
one-center paw contrib. = -138.71670578 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00395907 0.00000000
atom 2 type 1 force = 0.00000000 -0.00679166 0.00000000
atom 3 type 1 force = 0.00000000 0.00395907 0.00000000
atom 4 type 1 force = 0.00000000 -0.00112648 0.00000000
Total force = 0.008874 Total SCF correction = 0.000009
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.09
-0.00002170 0.00000000 0.00000000 -3.19 0.00 0.00
0.00000000 -0.00001964 0.00000000 0.00 -2.89 0.00
0.00000000 0.00000000 -0.00002170 0.00 0.00 -3.19
Writing all to output data dir ./tmp/al004_paw.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.15s CPU 0.18s WALL ( 1 calls)
electrons : 1.19s CPU 1.32s WALL ( 1 calls)
forces : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.07s CPU 0.07s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.06s CPU 0.07s WALL ( 1 calls)
hinit0 : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.66s CPU 0.70s WALL ( 8 calls)
sum_band : 0.12s CPU 0.12s WALL ( 8 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls)
newd : 0.03s CPU 0.03s WALL ( 8 calls)
PAW_pot : 0.40s CPU 0.48s WALL ( 8 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.03s WALL ( 285 calls)
cegterg : 0.46s CPU 0.49s WALL ( 120 calls)
Called by *egterg:
cdiaghg : 0.09s CPU 0.10s WALL ( 531 calls)
h_psi : 0.33s CPU 0.35s WALL ( 561 calls)
s_psi : 0.02s CPU 0.02s WALL ( 561 calls)
g_psi : 0.00s CPU 0.00s WALL ( 426 calls)
Called by h_psi:
h_psi:calbec : 0.03s CPU 0.03s WALL ( 561 calls)
vloc_psi : 0.29s CPU 0.30s WALL ( 561 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 561 calls)
General routines
calbec : 0.05s CPU 0.05s WALL ( 936 calls)
fft : 0.01s CPU 0.02s WALL ( 128 calls)
ffts : 0.00s CPU 0.00s WALL ( 16 calls)
fftw : 0.29s CPU 0.30s WALL ( 8644 calls)
interpolate : 0.00s CPU 0.00s WALL ( 8 calls)
Parallel routines
PWSCF : 1.58s CPU 1.75s WALL
This run was terminated on: 5: 7:25 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
최종 개선본 출력 — E = -158.01215303 Ry · SCF 7회 · 1.4 s · |F|max 0.006792
Program PWSCF v.7.6 starts on 20Oct2026 at 5: 7:21
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
160621 MiB available memory on the printing compute node when the environment starts
Reading input from al004_paw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 5
R & G space division: proc/nbgrp/npool/nimage = 8
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 139 70 22 3531 1242 222
Max 140 71 23 3533 1244 225
Sum 1117 561 177 28257 9939 1791
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 7.6534 a.u.
unit-cell volume = 448.2927 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 12.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 7.653391 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Al read from file:
/home/mino/fq/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 502b6b27b9c6270cab5dd1084b96fa6d
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1135 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
8 Sym. Ops. (no inversion) found ( 4 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.0000000 0.5100000 0.5000000 )
3 Al tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
number of k points= 75 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250
k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125
k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0312500
k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0312500
k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0312500
k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0156250
k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500
k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0312500
k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250
k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0312500
k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0156250
k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125
k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0625000
k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0625000
k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0312500
k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0625000
k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0625000
k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500
k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000
k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0312500
k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0156250
k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0625000
k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500
k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0625000
k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0312500
k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250
k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0312500
k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0156250
k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062
k( 36) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0078125
k( 37) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0078125
k( 38) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0078125
k( 39) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039062
k( 40) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0156250
k( 41) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0312500
k( 42) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0312500
k( 43) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0312500
k( 44) = ( 0.3750000 0.0000000 0.1250000), wk = 0.0312500
k( 45) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0156250
k( 46) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0156250
k( 47) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250
k( 48) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0312500
k( 49) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0312500
k( 50) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250
k( 51) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250
k( 52) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0156250
k( 53) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0156250
k( 54) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0156250
k( 55) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0039062
k( 56) = ( -0.1250000 0.2500000 0.1250000), wk = 0.0312500
k( 57) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0312500
k( 58) = ( -0.1250000 -0.5000000 0.1250000), wk = 0.0156250
k( 59) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0312500
k( 60) = ( -0.1250000 0.3750000 0.2500000), wk = 0.0625000
k( 61) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0625000
k( 62) = ( -0.1250000 -0.5000000 0.2500000), wk = 0.0312500
k( 63) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0312500
k( 64) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0312500
k( 65) = ( -0.1250000 -0.5000000 0.3750000), wk = 0.0312500
k( 66) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0312500
k( 67) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0078125
k( 68) = ( -0.2500000 0.3750000 0.2500000), wk = 0.0312500
k( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250
k( 70) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0312500
k( 71) = ( -0.2500000 -0.5000000 0.3750000), wk = 0.0312500
k( 72) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0312500
k( 73) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0078125
k( 74) = ( -0.3750000 -0.5000000 0.3750000), wk = 0.0156250
k( 75) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0078125
Dense grid: 28257 G-vectors FFT dimensions: ( 40, 40, 40)
Smooth grid: 9939 G-vectors FFT dimensions: ( 30, 27, 30)
Estimated max dynamical RAM per process > 5.98 MB
Estimated total dynamical RAM > 211.62 MB
Initial potential from superposition of free atoms
starting charge 11.9908, renormalised to 12.0000
Starting wfcs are 16 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.73E-04, avg # of iterations = 4.1
total cpu time spent up to now is 0.5 secs
total energy = -158.01211423 Ry
estimated scf accuracy < 0.02143868 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.79E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -158.01204072 Ry
estimated scf accuracy < 0.00163285 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.36E-05, avg # of iterations = 3.9
total cpu time spent up to now is 0.8 secs
total energy = -158.01213379 Ry
estimated scf accuracy < 0.00001300 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-07, avg # of iterations = 6.3
total cpu time spent up to now is 0.9 secs
total energy = -158.01215274 Ry
estimated scf accuracy < 0.00000172 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-08, avg # of iterations = 2.5
total cpu time spent up to now is 1.0 secs
total energy = -158.01215299 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.17E-09, avg # of iterations = 2.1
total cpu time spent up to now is 1.2 secs
total energy = -158.01215302 Ry
estimated scf accuracy < 2.0E-09 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-11, avg # of iterations = 5.7
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1237 PWs) bands (ev):
-3.2545 4.9295 4.9295 4.9299 6.2373 6.2389 6.2411 13.0809
13.0811 13.4094
k = 0.0000 0.0000 0.1250 ( 1249 PWs) bands (ev):
-3.1134 3.4579 5.0586 5.0599 6.3739 6.3765 7.9549 11.2880
11.2900 12.5449
k = 0.0000 0.0000 0.2500 ( 1245 PWs) bands (ev):
-2.6912 1.7295 5.4463 5.4475 6.7782 6.7810 9.5976 9.5996
10.4161 11.0951
k = 0.0000 0.0000 0.3750 ( 1230 PWs) bands (ev):
-1.9902 0.2286 6.0931 6.0942 7.4241 7.4279 8.1679 8.1712
9.7457 9.7475
k = 0.0000 0.0000-0.5000 ( 1238 PWs) bands (ev):
-1.0151 -1.0145 6.9991 6.9996 7.0008 7.0015 8.0188 8.0216
8.9124 8.9131
k = 0.0000 0.1250 0.1250 ( 1257 PWs) bands (ev):
-2.9726 3.5768 3.6081 5.1877 6.5095 8.0673 8.1025 9.9070
11.3870 11.4529
k = 0.0000 0.1250 0.2500 ( 1253 PWs) bands (ev):
-2.5507 1.8654 3.9939 5.5755 6.8959 8.2724 8.4718 9.7275
10.5369 11.2336
k = 0.0000 0.1250 0.3750 ( 1239 PWs) bands (ev):
-1.8505 0.3661 4.6591 6.2225 6.7276 7.6792 8.2977 9.0134
9.9699 11.3025
k = 0.0000 0.1250-0.5000 ( 1232 PWs) bands (ev):
-0.8764 -0.8757 5.5825 5.5832 7.1286 7.1305 8.5330 8.5334
10.1906 10.1914
k = 0.0000 0.2500 0.2500 ( 1243 PWs) bands (ev):
-2.1304 2.2572 2.2897 5.9633 6.4894 7.4311 10.0875 10.1507
10.7997 10.8596
k = 0.0000 0.2500 0.3750 ( 1240 PWs) bands (ev):
-1.4322 0.7779 2.9507 5.0874 6.6107 8.0584 8.6869 10.1165
10.7709 11.6885
k = 0.0000 0.2500-0.5000 ( 1244 PWs) bands (ev):
-0.4611 -0.4602 3.8911 3.8919 7.5172 7.5195 8.9799 8.9801
11.6796 11.6812
k = 0.0000 0.3750 0.3750 ( 1244 PWs) bands (ev):
-0.7380 1.4462 1.4794 3.6291 7.2579 8.7271 9.3075 9.3689
10.8112 10.8172
k = 0.0000 0.3750-0.5000 ( 1248 PWs) bands (ev):
0.2279 0.2296 2.4155 2.4171 8.1641 8.1682 9.6531 9.6533
10.2488 10.2523
k = 0.0000-0.5000-0.5000 ( 1260 PWs) bands (ev):
1.1207 1.1540 1.2274 1.2606 8.9831 9.0442 9.1121 9.1726
10.5294 10.5354
k = 0.1250 0.1250 0.1250 ( 1258 PWs) bands (ev):
-2.8318 3.7040 3.7257 3.7483 8.1830 8.2095 8.2358 10.0190
10.0429 10.0673
k = 0.1250 0.1250 0.2500 ( 1252 PWs) bands (ev):
-2.4104 2.0014 4.1107 4.1422 8.2310 8.2863 8.7309 8.7398
10.3321 10.7666
k = 0.1250 0.1250 0.3750 ( 1240 PWs) bands (ev):
-1.7109 0.5036 4.7737 4.8054 6.8964 6.9320 9.2767 9.3025
11.0517 11.4286
k = 0.1250 0.1250-0.5000 ( 1238 PWs) bands (ev):
-0.7377 -0.7370 5.5999 5.6007 5.8498 5.8503 9.9432 9.9454
10.5435 10.5445
k = 0.1250 0.2500 0.2500 ( 1243 PWs) bands (ev):
-1.9905 2.3927 2.4252 4.5231 6.6845 8.7220 8.7657 9.0517
11.0624 11.0998
k = 0.1250 0.2500 0.3750 ( 1247 PWs) bands (ev):
-1.2930 0.9150 3.0854 5.0866 5.3424 7.3140 9.4059 9.7014
11.4846 11.5095
k = 0.1250 0.2500-0.5000 ( 1242 PWs) bands (ev):
-0.3228 -0.3219 4.0233 4.0241 6.1319 6.1333 10.3198 10.3208
10.5983 10.5985
k = 0.1250 0.3750 0.3750 ( 1242 PWs) bands (ev):
-0.5995 1.5827 1.6158 3.7619 5.8680 7.9540 7.9951 10.0688
10.3596 12.3914
k = 0.1250 0.3750-0.5000 ( 1244 PWs) bands (ev):
0.3656 0.3673 2.5509 2.5525 6.7892 6.7917 8.8944 8.8962
11.2642 11.2656
k = 0.1250-0.5000-0.5000 ( 1240 PWs) bands (ev):
1.2574 1.2907 1.3642 1.3973 7.6363 7.6771 7.7519 7.7921
12.1063 12.1364
k = 0.2500 0.2500 0.2500 ( 1244 PWs) bands (ev):
-1.5716 2.7917 2.8140 2.8377 7.0608 7.0873 7.1127 11.2632
11.4590 11.4801
k = 0.2500 0.2500 0.3750 ( 1235 PWs) bands (ev):
-0.8761 1.3255 3.4707 3.5032 5.6251 5.6590 7.7495 9.8467
12.0989 12.1315
k = 0.2500 0.2500-0.5000 ( 1250 PWs) bands (ev):
0.0913 0.0922 4.3106 4.3115 4.5583 4.5588 8.6705 8.6710
12.7978 12.8005
k = 0.2500 0.3750 0.3750 ( 1237 PWs) bands (ev):
-0.1846 1.9913 2.0242 4.0518 4.2883 6.2871 6.3227 8.4175
12.7652 14.5645
k = 0.2500 0.3750-0.5000 ( 1242 PWs) bands (ev):
0.7778 0.7795 2.9555 2.9570 5.1088 5.1107 7.2326 7.2343
13.6396 13.6420
k = 0.2500-0.5000-0.5000 ( 1232 PWs) bands (ev):
1.6668 1.7000 1.7738 1.8067 5.9682 6.0036 6.0794 6.1146
14.4540 14.4873
k = 0.3750 0.3750 0.3750 ( 1244 PWs) bands (ev):
0.5043 2.6618 2.6838 2.7081 4.8264 4.8513 4.8739 6.9768
15.3764 15.4045
k = 0.3750 0.3750-0.5000 ( 1244 PWs) bands (ev):
1.4620 1.4638 3.5289 3.5297 3.7445 3.7451 5.7832 5.7848
16.1044 16.3327
k = 0.3750-0.5000-0.5000 ( 1260 PWs) bands (ev):
2.3457 2.3787 2.4528 2.4855 4.5124 4.5460 4.6212 4.6547
16.9563 16.9928
k =-0.5000-0.5000-0.5000 ( 1208 PWs) bands (ev):
3.2357 3.2565 3.2565 3.2675 3.4706 3.4812 3.4812 3.5021
19.1048 19.1394
k = 0.0000 0.1250 0.0000 ( 1249 PWs) bands (ev):
-3.1135 3.4589 5.0585 5.0585 6.3751 6.3753 7.9549 11.2895
11.2895 12.5463
k = 0.0000 0.2500 0.0000 ( 1245 PWs) bands (ev):
-2.6914 1.7306 5.4460 5.4460 6.7795 6.7797 9.5994 9.5994
10.4112 11.0966
k = 0.0000 0.3750 0.0000 ( 1230 PWs) bands (ev):
-1.9910 0.2304 6.0919 6.0919 7.4257 7.4262 8.1706 8.1706
9.7477 9.7479
k = 0.0000-0.5000 0.0000 ( 1238 PWs) bands (ev):
-1.0674 -0.9613 6.9378 6.9378 7.0636 7.0636 8.0160 8.0174
8.9152 8.9168
k = 0.1250 0.0000 0.1250 ( 1257 PWs) bands (ev):
-2.9725 3.5915 3.5920 5.1899 6.5086 8.0849 8.0854 9.9049
11.4194 11.4231
k = 0.0000 0.2500 0.1250 ( 1253 PWs) bands (ev):
-2.5509 1.8666 3.9926 5.5752 6.8958 8.2753 8.4683 9.7294
10.5348 11.2377
k = 0.2500 0.0000 0.1250 ( 1253 PWs) bands (ev):
-2.5507 1.8655 3.9925 5.5776 6.8949 8.2743 8.4684 9.7303
10.5369 11.2325
k = 0.0000 0.3750 0.1250 ( 1239 PWs) bands (ev):
-1.8513 0.3679 4.6572 6.2213 6.7287 7.6786 8.3005 9.0121
9.9711 11.3037
k = 0.3750 0.0000 0.1250 ( 1239 PWs) bands (ev):
-1.8504 0.3662 4.6578 6.2246 6.7264 7.6773 8.3012 9.0131
9.9694 11.3022
k = 0.0000-0.5000 0.1250 ( 1232 PWs) bands (ev):
-0.9286 -0.8225 5.5269 5.6380 7.0674 7.1933 8.4942 8.5717
10.1458 10.2376
k =-0.5000 0.0000 0.1250 ( 1232 PWs) bands (ev):
-0.8763 -0.8757 5.5810 5.5822 7.1305 7.1324 8.5315 8.5342
10.1907 10.1910
k = 0.2500 0.0000 0.2500 ( 1243 PWs) bands (ev):
-2.1301 2.2728 2.2730 5.9657 6.4880 7.4301 10.1190 10.1219
10.8298 10.8307
k = 0.0000 0.3750 0.2500 ( 1240 PWs) bands (ev):
-1.4328 0.7799 2.9486 5.0881 6.6098 8.0579 8.6900 10.1174
10.7678 11.6922
k = 0.3750 0.0000 0.2500 ( 1240 PWs) bands (ev):
-1.4320 0.7782 2.9493 5.0860 6.6131 8.0564 8.6909 10.1158
10.7711 11.6929
k = 0.0000-0.5000 0.2500 ( 1244 PWs) bands (ev):
-0.5130 -0.4068 3.8366 3.9451 7.4561 7.5827 8.9366 9.0241
11.6134 11.7452
k =-0.5000 0.0000 0.2500 ( 1244 PWs) bands (ev):
-0.4607 -0.4601 3.8897 3.8906 7.5196 7.5214 8.9783 8.9811
11.6788 11.6803
k = 0.3750 0.0000 0.3750 ( 1244 PWs) bands (ev):
-0.7372 1.4622 1.4624 3.6271 7.2612 8.7245 9.3382 9.3427
10.8115 10.8147
k = 0.0000-0.5000 0.3750 ( 1248 PWs) bands (ev):
0.1769 0.2833 2.3613 2.4686 8.1044 8.2319 9.6091 9.6993
10.1835 10.3137
k =-0.5000 0.0000 0.3750 ( 1248 PWs) bands (ev):
0.2294 0.2300 2.4139 2.4147 8.1685 8.1701 9.6489 9.6549
10.2479 10.2543
k =-0.5000 0.0000-0.5000 ( 1260 PWs) bands (ev):
1.1893 1.1902 1.1902 1.1907 9.0775 9.0780 9.0780 9.0789
10.5748 10.5757
k =-0.1250 0.2500 0.1250 ( 1252 PWs) bands (ev):
-2.4106 2.0025 4.1257 4.1258 8.2591 8.2593 8.7350 8.7353
10.3312 10.7658
k =-0.1250 0.3750 0.1250 ( 1240 PWs) bands (ev):
-1.7116 0.5054 4.7880 4.7881 6.9156 6.9158 9.2884 9.2890
11.0505 11.4439
k =-0.1250-0.5000 0.1250 ( 1238 PWs) bands (ev):
-0.7899 -0.6838 5.5886 5.5901 5.8603 5.8619 9.9393 9.9412
10.5485 10.5501
k = 0.2500 0.1250 0.2500 ( 1243 PWs) bands (ev):
-1.9903 2.4082 2.4085 4.5246 6.6830 8.7410 8.7443 9.0563
11.0811 11.0813
k =-0.1250 0.3750 0.2500 ( 1247 PWs) bands (ev):
-1.2936 0.9170 3.0834 5.0865 5.3425 7.3163 9.4039 9.7006
11.4841 11.5117
k = 0.3750 0.1250 0.2500 ( 1247 PWs) bands (ev):
-1.2928 0.9152 3.0839 5.0868 5.3424 7.3155 9.4036 9.7043
11.4846 11.5086
k =-0.1250-0.5000 0.2500 ( 1242 PWs) bands (ev):
-0.3747 -0.2685 3.9690 4.0772 6.0772 6.1895 10.2600 10.3796
10.5493 10.6486
k =-0.5000 0.1250 0.2500 ( 1242 PWs) bands (ev):
-0.3225 -0.3218 4.0218 4.0228 6.1337 6.1346 10.3137 10.3206
10.5990 10.6057
k = 0.3750 0.1250 0.3750 ( 1242 PWs) bands (ev):
-0.5987 1.5986 1.5988 3.7598 5.8703 7.9749 7.9752 10.0664
10.3623 12.4004
k =-0.1250-0.5000 0.3750 ( 1244 PWs) bands (ev):
0.3146 0.4209 2.4967 2.6041 6.7351 6.8489 8.8352 8.9523
11.2145 11.3180
k =-0.5000 0.1250 0.3750 ( 1244 PWs) bands (ev):
0.3669 0.3677 2.5492 2.5501 6.7924 6.7932 8.8938 8.8939
11.2667 11.2671
k =-0.5000 0.1250-0.5000 ( 1240 PWs) bands (ev):
1.3260 1.3269 1.3269 1.3275 7.7145 7.7147 7.7147 7.7156
12.1704 12.1710
k =-0.2500 0.3750 0.2500 ( 1235 PWs) bands (ev):
-0.8767 1.3274 3.4856 3.4856 5.6434 5.6435 7.7473 9.8477
12.1139 12.1141
k =-0.2500-0.5000 0.2500 ( 1250 PWs) bands (ev):
0.0393 0.1456 4.2999 4.3013 4.5683 4.5699 8.6126 8.7278
12.7929 12.7947
k = 0.3750 0.2500 0.3750 ( 1237 PWs) bands (ev):
-0.1840 2.0068 2.0071 4.0519 4.2882 6.3054 6.3060 8.4167
12.7668 14.5961
k =-0.2500-0.5000 0.3750 ( 1242 PWs) bands (ev):
0.7267 0.8332 2.9014 3.0086 5.0564 5.1659 7.1757 7.2884
13.5895 13.6950
k =-0.5000 0.2500 0.3750 ( 1242 PWs) bands (ev):
0.7788 0.7798 2.9534 2.9545 5.1117 5.1126 7.2322 7.2330
13.6426 13.6429
k =-0.5000 0.2500-0.5000 ( 1232 PWs) bands (ev):
1.7349 1.7362 1.7362 1.7369 6.0416 6.0420 6.0420 6.0433
14.5239 14.5244
k =-0.3750-0.5000 0.3750 ( 1244 PWs) bands (ev):
1.4108 1.5175 3.5170 3.5183 3.7558 3.7573 5.7275 5.8379
16.0931 16.0961
k =-0.5000 0.3750-0.5000 ( 1260 PWs) bands (ev):
2.4121 2.4145 2.4145 2.4157 4.5838 4.5847 4.5847 4.5871
17.0288 17.0296
the Fermi energy is 7.9400 ev
! total energy = -158.01215303 Ry
total all-electron energy = -1942.583274 Ry
estimated scf accuracy < 1.7E-10 Ry
smearing contrib. (-TS) = -0.00048562 Ry
internal energy E=F+TS = -158.01166741 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 12.59541911 Ry
hartree contribution = 0.02413103 Ry
xc contribution = -10.34972681 Ry
ewald contribution = -21.56478495 Ry
one-center paw contrib. = -138.71670578 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00395907 0.00000000
atom 2 type 1 force = 0.00000000 -0.00679166 0.00000000
atom 3 type 1 force = 0.00000000 0.00395907 0.00000000
atom 4 type 1 force = 0.00000000 -0.00112648 0.00000000
Total force = 0.008874 Total SCF correction = 0.000009
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.09
-0.00002170 0.00000000 0.00000000 -3.19 0.00 0.00
0.00000000 -0.00001964 0.00000000 0.00 -2.89 0.00
0.00000000 0.00000000 -0.00002170 0.00 0.00 -3.19
Writing all to output data dir ./tmp/al004_paw.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.13s CPU 0.15s WALL ( 1 calls)
electrons : 0.88s CPU 1.01s WALL ( 1 calls)
forces : 0.01s CPU 0.02s WALL ( 1 calls)
stress : 0.06s CPU 0.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
hinit0 : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.59s CPU 0.61s WALL ( 8 calls)
sum_band : 0.11s CPU 0.11s WALL ( 8 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls)
newd : 0.01s CPU 0.02s WALL ( 8 calls)
PAW_pot : 0.17s CPU 0.26s WALL ( 8 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.05s CPU 0.05s WALL ( 285 calls)
cegterg : 0.42s CPU 0.45s WALL ( 120 calls)
Called by *egterg:
cdiaghg : 0.06s CPU 0.07s WALL ( 531 calls)
h_psi : 0.32s CPU 0.34s WALL ( 561 calls)
s_psi : 0.02s CPU 0.02s WALL ( 561 calls)
g_psi : 0.00s CPU 0.00s WALL ( 426 calls)
Called by h_psi:
h_psi:calbec : 0.03s CPU 0.03s WALL ( 561 calls)
vloc_psi : 0.27s CPU 0.28s WALL ( 561 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 561 calls)
General routines
calbec : 0.04s CPU 0.04s WALL ( 711 calls)
fft : 0.02s CPU 0.02s WALL ( 128 calls)
ffts : 0.00s CPU 0.00s WALL ( 16 calls)
interpolate : 0.00s CPU 0.00s WALL ( 8 calls)
Parallel routines
PWSCF : 1.24s CPU 1.41s WALL
This run was terminated on: 5: 7:23 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Al PAW 32 — Al PAW 크기 계열
입력 파일 al032_paw.in
&control calculation='scf', prefix='al032_paw', outdir='./tmp', pseudo_dir='../pseudo' tprnfor=.true., tstress=.true. / &system ibrav=0, nat=32, ntyp=1 ecutwfc=30, ecutrho=240, occupations='smearing', smearing='mv', degauss=0.02 / &electrons conv_thr=1d-9 / ATOMIC_SPECIES Al 26.98 Al.pbe-n-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS angstrom 8.1 0 0 0 8.1 0 0 0 8.1 ATOMIC_POSITIONS crystal Al 0.00000000 0.00000000 0.00000000 Al 0.00000000 0.25500000 0.25000000 Al 0.25000000 0.00000000 0.25000000 Al 0.25000000 0.25000000 0.00000000 Al 0.00000000 0.00000000 0.50000000 Al 0.00000000 0.25000000 0.75000000 Al 0.25000000 0.00000000 0.75000000 Al 0.25000000 0.25000000 0.50000000 Al 0.00000000 0.50000000 0.00000000 Al 0.00000000 0.75000000 0.25000000 Al 0.25000000 0.50000000 0.25000000 Al 0.25000000 0.75000000 0.00000000 Al 0.00000000 0.50000000 0.50000000 Al 0.00000000 0.75000000 0.75000000 Al 0.25000000 0.50000000 0.75000000 Al 0.25000000 0.75000000 0.50000000 Al 0.50000000 0.00000000 0.00000000 Al 0.50000000 0.25000000 0.25000000 Al 0.75000000 0.00000000 0.25000000 Al 0.75000000 0.25000000 0.00000000 Al 0.50000000 0.00000000 0.50000000 Al 0.50000000 0.25000000 0.75000000 Al 0.75000000 0.00000000 0.75000000 Al 0.75000000 0.25000000 0.50000000 Al 0.50000000 0.50000000 0.00000000 Al 0.50000000 0.75000000 0.25000000 Al 0.75000000 0.50000000 0.25000000 Al 0.75000000 0.75000000 0.00000000 Al 0.50000000 0.50000000 0.50000000 Al 0.50000000 0.75000000 0.75000000 Al 0.75000000 0.50000000 0.75000000 Al 0.75000000 0.75000000 0.50000000 K_POINTS automatic 4 4 4 0 0 0
원본 QE 7.6 출력 — E = -1264.09902713 Ry · SCF 14회 · 33.8 s · |F|max 0.007186
Program PWSCF v.7.6 starts on 20Oct2026 at 5:10:42
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161012 MiB available memory on the printing compute node when the environment starts
Reading input from al032_paw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 224 112 31 11259 3978 598
Max 226 113 32 11260 3982 600
Sum 4485 2241 633 225199 79597 11981
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 15.3068 a.u.
unit-cell volume = 3586.3416 (a.u.)^3
number of atoms/cell = 32
number of atomic types = 1
number of electrons = 96.00
number of Kohn-Sham states= 58
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 15.306782 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Al read from file:
/home/mino/fq/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 502b6b27b9c6270cab5dd1084b96fa6d
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1135 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
8 Sym. Ops. (no inversion) found ( 6 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.0000000 0.2550000 0.2500000 )
3 Al tau( 3) = ( 0.2500000 0.0000000 0.2500000 )
4 Al tau( 4) = ( 0.2500000 0.2500000 0.0000000 )
5 Al tau( 5) = ( 0.0000000 0.0000000 0.5000000 )
6 Al tau( 6) = ( 0.0000000 0.2500000 0.7500000 )
7 Al tau( 7) = ( 0.2500000 0.0000000 0.7500000 )
8 Al tau( 8) = ( 0.2500000 0.2500000 0.5000000 )
9 Al tau( 9) = ( 0.0000000 0.5000000 0.0000000 )
10 Al tau( 10) = ( 0.0000000 0.7500000 0.2500000 )
11 Al tau( 11) = ( 0.2500000 0.5000000 0.2500000 )
12 Al tau( 12) = ( 0.2500000 0.7500000 0.0000000 )
13 Al tau( 13) = ( 0.0000000 0.5000000 0.5000000 )
14 Al tau( 14) = ( 0.0000000 0.7500000 0.7500000 )
15 Al tau( 15) = ( 0.2500000 0.5000000 0.7500000 )
16 Al tau( 16) = ( 0.2500000 0.7500000 0.5000000 )
17 Al tau( 17) = ( 0.5000000 0.0000000 0.0000000 )
18 Al tau( 18) = ( 0.5000000 0.2500000 0.2500000 )
19 Al tau( 19) = ( 0.7500000 0.0000000 0.2500000 )
20 Al tau( 20) = ( 0.7500000 0.2500000 0.0000000 )
21 Al tau( 21) = ( 0.5000000 0.0000000 0.5000000 )
22 Al tau( 22) = ( 0.5000000 0.2500000 0.7500000 )
23 Al tau( 23) = ( 0.7500000 0.0000000 0.7500000 )
24 Al tau( 24) = ( 0.7500000 0.2500000 0.5000000 )
25 Al tau( 25) = ( 0.5000000 0.5000000 0.0000000 )
26 Al tau( 26) = ( 0.5000000 0.7500000 0.2500000 )
27 Al tau( 27) = ( 0.7500000 0.5000000 0.2500000 )
28 Al tau( 28) = ( 0.7500000 0.7500000 0.0000000 )
29 Al tau( 29) = ( 0.5000000 0.5000000 0.5000000 )
30 Al tau( 30) = ( 0.5000000 0.7500000 0.7500000 )
31 Al tau( 31) = ( 0.7500000 0.5000000 0.7500000 )
32 Al tau( 32) = ( 0.7500000 0.7500000 0.5000000 )
number of k points= 18 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.2500000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1250000
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.2500000
k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1250000
k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000
k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 13) = ( 0.2500000 0.0000000 0.2500000), wk = 0.1250000
k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.1250000
k( 15) = ( -0.5000000 0.0000000 0.2500000), wk = 0.1250000
k( 16) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0312500
k( 17) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.1250000
k( 18) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000
Dense grid: 225199 G-vectors FFT dimensions: ( 80, 75, 80)
Smooth grid: 79597 G-vectors FFT dimensions: ( 60, 54, 60)
Estimated max dynamical RAM per process > 40.55 MB
Estimated total dynamical RAM > 1.53 GB
Initial potential from superposition of free atoms
starting charge 95.9267, renormalised to 96.0000
Starting wfcs are 128 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.6 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.69E-04, avg # of iterations = 5.3
total cpu time spent up to now is 5.2 secs
total energy = -1264.09592933 Ry
estimated scf accuracy < 0.17011587 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.77E-04, avg # of iterations = 1.1
total cpu time spent up to now is 6.6 secs
total energy = -1264.09615899 Ry
estimated scf accuracy < 0.01348336 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.40E-05, avg # of iterations = 5.7
total cpu time spent up to now is 8.7 secs
total energy = -1264.09807038 Ry
estimated scf accuracy < 0.00359530 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.75E-06, avg # of iterations = 4.2
total cpu time spent up to now is 10.7 secs
total energy = -1264.09892157 Ry
estimated scf accuracy < 0.00009861 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 7.7
total cpu time spent up to now is 13.4 secs
total energy = -1264.09901146 Ry
estimated scf accuracy < 0.00007666 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.99E-08, avg # of iterations = 3.3
total cpu time spent up to now is 15.3 secs
total energy = -1264.09902562 Ry
estimated scf accuracy < 0.00000202 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.10E-09, avg # of iterations = 8.2
total cpu time spent up to now is 18.0 secs
total energy = -1264.09902697 Ry
estimated scf accuracy < 0.00000341 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.10E-09, avg # of iterations = 2.9
total cpu time spent up to now is 19.7 secs
total energy = -1264.09902699 Ry
estimated scf accuracy < 0.00000102 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-09, avg # of iterations = 2.2
total cpu time spent up to now is 21.3 secs
total energy = -1264.09902709 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.29E-11, avg # of iterations = 7.3
total cpu time spent up to now is 23.7 secs
total energy = -1264.09902713 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.39E-11, avg # of iterations = 4.3
total cpu time spent up to now is 25.8 secs
total energy = -1264.09902713 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.39E-11, avg # of iterations = 1.1
total cpu time spent up to now is 27.1 secs
total energy = -1264.09902713 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.44E-11, avg # of iterations = 2.6
total cpu time spent up to now is 28.8 secs
total energy = -1264.09902713 Ry
estimated scf accuracy < 2.6E-09 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.70E-12, avg # of iterations = 4.8
total cpu time spent up to now is 30.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9939 PWs) bands (ev):
-3.2539 -1.0292 -1.0141 -1.0141 -1.0141 -1.0141 -0.9995 1.1657
1.1836 1.1836 1.1903 1.1909 1.1909 1.1909 1.1909 1.1915
1.1981 1.1981 1.2161 3.2692 3.2699 3.2699 3.2699 3.4683
3.4683 3.4684 3.4692 4.9304 4.9304 4.9307 6.2389 6.2394
6.2395 6.9831 6.9831 7.0008 7.0008 7.0011 7.0011 7.0011
7.0015 7.0015 7.0019 7.0189 7.0189 8.0026 8.0196 8.0197
8.0197 8.0197 8.0358 8.9096 8.9131 8.9132 8.9135 8.9140
8.9177 9.0637
k = 0.0000 0.0000 0.2500 ( 9939 PWs) bands (ev):
-3.1129 -1.9896 -0.8870 -0.8753 -0.8753 -0.8640 0.2183 0.2294
0.2304 0.2305 0.2423 1.3189 1.3230 1.3322 1.3364 2.4014
2.4091 2.4108 2.4151 2.4153 2.4211 2.4223 2.4296 3.4590
4.5748 4.5789 4.5883 4.5926 5.0596 5.0600 5.5704 5.5828
5.5828 5.5948 6.0940 6.0945 6.3755 6.3759 7.1198 7.1308
7.1310 7.1417 7.4268 7.4273 7.7050 7.7099 7.7193 7.7244
7.9551 8.1564 8.1687 8.1693 8.1693 8.1696 8.1818 8.5241
8.5338 8.5339
k = 0.0000 0.0000-0.5000 ( 9930 PWs) bands (ev):
-2.6907 -2.6905 -0.4809 -0.4617 -0.4597 -0.4596 -0.4596 -0.4596
-0.4576 -0.4389 1.7162 1.7282 1.7287 1.7329 1.7360 1.7363
1.7379 1.7402 1.7455 1.7555 3.8781 3.8802 3.8911 3.8911
3.8911 3.8911 3.9020 3.9038 5.4469 5.4473 5.4473 5.4477
6.0296 6.0355 6.0364 6.0375 6.0458 6.0470 6.0479 6.0538
6.7798 6.7803 6.7804 6.7804 7.4998 7.5182 7.5199 7.5199
7.5200 7.5209 7.5217 7.5402 8.9647 8.9793 8.9808 8.9809
8.9811 8.9834
k = 0.0000 0.2500 0.2500 ( 9949 PWs) bands (ev):
-2.9720 -1.8545 -1.8452 -0.7423 -0.7366 -0.7311 0.3539 0.3653
0.3671 0.3678 0.3709 0.3810 1.4561 1.4632 1.4646 1.4715
2.5439 2.5477 2.5534 2.5572 3.5304 3.5310 3.5909 3.5948
3.6282 3.7436 3.7443 4.6542 4.6637 5.1886 5.6017 5.6019
5.7827 5.7827 5.8491 5.8493 6.2184 6.2289 6.5101 6.7237
6.7312 6.7862 6.7897 6.7954 6.7999 7.2604 7.6768 7.6824
8.0835 8.0879 8.2936 8.3044 8.7283 8.8890 8.8936 8.8944
8.8983 9.0145
k = 0.0000 0.2500-0.5000 ( 9954 PWs) bands (ev):
-2.5503 -2.5500 -1.4314 -1.4313 -0.3218 -0.3214 -0.3214 -0.3214
0.7665 0.7779 0.7803 0.7803 0.7814 0.7928 1.8663 1.8663
2.9446 2.9480 2.9551 2.9552 2.9573 2.9608 3.9917 3.9930
4.0233 4.0234 4.0238 4.0255 5.0838 5.0858 5.1113 5.1115
5.1129 5.1147 5.5762 5.5767 6.1337 6.1337 6.1338 6.1339
6.6122 6.6123 6.8965 6.8966 7.2322 7.2322 7.2322 7.2323
8.0591 8.0592 8.2755 8.2756 8.4690 8.4691 8.6888 8.6888
9.7291 9.7292
k = 0.0000-0.5000-0.5000 ( 9972 PWs) bands (ev):
-2.1407 -2.1312 -2.1278 -2.1186 0.0771 0.0859 0.0905 0.0915
0.0940 0.0949 0.0995 0.1079 2.2576 2.2649 2.2722 2.2735
2.2741 2.2753 2.2824 2.2902 4.3003 4.3073 4.3101 4.3120
4.3128 4.3149 4.3176 4.3237 4.5494 4.5510 4.5536 4.5575
4.5580 4.5617 4.5659 4.5660 5.9527 5.9632 5.9663 5.9768
6.4836 6.4874 6.4912 6.4951 7.4242 7.4291 7.4342 7.4394
8.6628 8.6667 8.6672 8.6688 8.6720 8.6736 8.6742 8.6779
10.0983 10.1193
k = 0.2500 0.2500 0.2500 ( 9948 PWs) bands (ev):
-2.8312 -1.7169 -1.7101 -1.7036 -0.6046 -0.5979 -0.5914 0.4963
0.5044 0.5054 0.5129 1.5884 1.5950 1.5995 1.5996 1.6040
1.6108 2.6824 2.6853 2.6882 3.7233 3.7263 3.7289 3.7545
3.7609 3.7680 4.7783 4.7845 4.7898 4.7899 4.7945 4.8011
4.8475 4.8510 4.8535 5.8631 5.8699 5.8768 6.9073 6.9091
6.9147 6.9148 6.9202 6.9219 6.9757 7.9673 7.9700 7.9749
7.9749 7.9798 7.9825 8.2072 8.2105 8.2138 9.2847 9.2877
9.2904 9.2917
k = 0.2500 0.2500-0.5000 ( 9966 PWs) bands (ev):
-2.4100 -2.4097 -1.3008 -1.2928 -1.2913 -1.2836 -0.1831 -0.1830
0.9073 0.9153 0.9168 0.9247 1.9960 2.0010 2.0073 2.0078
2.0095 2.0151 3.0798 3.0802 3.0895 3.0899 4.0521 4.0522
4.1234 4.1261 4.1274 4.1299 4.2884 4.2889 5.0811 5.0838
5.0905 5.0933 5.3353 5.3401 5.3451 5.3503 6.3012 6.3047
6.3056 6.3091 7.3107 7.3150 7.3157 7.3199 8.2562 8.2564
8.2631 8.2633 8.4161 8.4165 8.7342 8.7355 8.7359 8.7369
9.4009 9.4024
k = 0.2500-0.5000-0.5000 ( 9912 PWs) bands (ev):
-2.0008 -1.9913 -1.9878 -1.9787 -0.8863 -0.8769 -0.8734 -0.8641
1.3152 1.3249 1.3283 1.3375 2.3931 2.4005 2.4078 2.4090
2.4096 2.4109 2.4180 2.4257 3.4708 3.4785 3.4856 3.4869
3.4875 3.4888 3.4959 3.5037 4.5126 4.5225 4.5257 4.5358
5.6259 5.6330 5.6411 5.6421 5.6427 5.6438 5.6516 5.6590
6.6790 6.6840 6.6848 6.6898 7.7434 7.7482 7.7497 7.7545
8.7256 8.7354 8.7432 8.7442 8.7447 8.7457 8.7535 8.7632
9.0454 9.0548
k =-0.5000-0.5000-0.5000 ( 9952 PWs) bands (ev):
-1.5906 -1.5731 -1.5731 -1.5716 -1.5697 -1.5682 -1.5682 -1.5512
2.7733 2.7980 2.7980 2.8117 2.8123 2.8126 2.8141 2.8141
2.8144 2.8145 2.8145 2.8149 2.8152 2.8155 2.8155 2.8156
2.8159 2.8159 2.8175 2.8178 2.8183 2.8317 2.8317 2.8570
7.0624 7.0624 7.0708 7.0779 7.0840 7.0858 7.0858 7.0859
7.0867 7.0868 7.0868 7.0869 7.0872 7.0874 7.0874 7.0875
7.0884 7.0884 7.0884 7.0901 7.0963 7.1037 7.1116 7.1116
11.2621 11.2722
k = 0.0000 0.2500 0.0000 ( 9939 PWs) bands (ev):
-3.1129 -1.9896 -0.8758 -0.8753 -0.8753 -0.8753 0.2195 0.2304
0.2304 0.2305 0.2403 1.3274 1.3276 1.3276 1.3277 2.4025
2.4101 2.4101 2.4151 2.4160 2.4210 2.4210 2.4290 3.4592
4.5835 4.5835 4.5837 4.5838 5.0595 5.0595 5.5828 5.5828
5.5828 5.5829 6.0942 6.0942 6.3758 6.3758 7.1305 7.1305
7.1307 7.1308 7.4270 7.4272 7.7146 7.7146 7.7147 7.7148
7.9556 8.1597 8.1597 8.1689 8.1689 8.1785 8.1785 8.5338
8.5338 8.5338
k = 0.0000-0.5000 0.0000 ( 9930 PWs) bands (ev):
-2.6970 -2.6842 -0.4766 -0.4637 -0.4637 -0.4605 -0.4588 -0.4557
-0.4557 -0.4432 1.7140 1.7301 1.7314 1.7314 1.7347 1.7351
1.7395 1.7427 1.7427 1.7555 3.8876 3.8876 3.8878 3.8903
3.8918 3.8945 3.8945 3.8949 5.4404 5.4404 5.4540 5.4540
6.0373 6.0373 6.0394 6.0406 6.0426 6.0439 6.0461 6.0461
6.7720 6.7762 6.7844 6.7890 7.5097 7.5097 7.5136 7.5191
7.5208 7.5263 7.5301 7.5301 8.9722 8.9753 8.9764 8.9775
8.9862 8.9900
k = 0.2500 0.0000 0.2500 ( 9949 PWs) bands (ev):
-2.9720 -1.8500 -1.8498 -0.7454 -0.7365 -0.7280 0.3538 0.3644
0.3674 0.3675 0.3713 0.3818 1.4561 1.4630 1.4636 1.4727
2.5398 2.5479 2.5532 2.5613 3.5301 3.5309 3.5925 3.5931
3.6283 3.7440 3.7441 4.6587 4.6589 5.1891 5.6015 5.6018
5.7758 5.7896 5.8492 5.8495 6.2236 6.2240 6.5100 6.7276
6.7278 6.7814 6.7897 6.7955 6.8040 7.2608 7.6793 7.6795
8.0852 8.0855 8.2991 8.2998 8.7281 8.8846 8.8885 8.8994
8.9029 9.0138
k = 0.0000-0.5000 0.2500 ( 9954 PWs) bands (ev):
-2.5565 -2.5437 -1.4377 -1.4249 -0.3303 -0.3254 -0.3174 -0.3127
0.7691 0.7747 0.7763 0.7840 0.7843 0.7904 1.8637 1.8693
2.9440 2.9482 2.9512 2.9535 2.9591 2.9649 3.9867 3.9997
4.0198 4.0218 4.0259 4.0269 5.0842 5.0898 5.1082 5.1089
5.1143 5.1145 5.5699 5.5835 6.1249 6.1295 6.1380 6.1426
6.6054 6.6191 6.8904 6.9027 7.2288 7.2295 7.2349 7.2356
8.0530 8.0652 8.2723 8.2790 8.4625 8.4755 8.6818 8.6957
9.7247 9.7340
k =-0.5000 0.0000 0.2500 ( 9954 PWs) bands (ev):
-2.5502 -2.5500 -1.4316 -1.4313 -0.3333 -0.3228 -0.3199 -0.3096
0.7669 0.7784 0.7792 0.7794 0.7818 0.7935 1.8663 1.8663
2.9422 2.9496 2.9507 2.9540 2.9568 2.9676 3.9929 3.9935
4.0155 4.0181 4.0293 4.0312 5.0860 5.0868 5.1041 5.1059
5.1172 5.1199 5.5767 5.5773 6.1210 6.1323 6.1351 6.1463
6.6122 6.6127 6.8964 6.8967 7.2239 7.2263 7.2381 7.2403
8.0587 8.0591 8.2755 8.2755 8.4682 8.4690 8.6888 8.6900
9.7291 9.7294
k =-0.5000 0.0000-0.5000 ( 9972 PWs) bands (ev):
-2.1299 -2.1295 -2.1295 -2.1294 0.0716 0.0902 0.0902 0.0924
0.0931 0.0953 0.0953 0.1138 2.2736 2.2736 2.2736 2.2738
2.2738 2.2738 2.2738 2.2738 4.3062 4.3062 4.3113 4.3125
4.3126 4.3126 4.3184 4.3184 4.5510 4.5510 4.5576 4.5576
4.5578 4.5591 4.5647 4.5647 5.9647 5.9647 5.9647 5.9655
6.4893 6.4894 6.4894 6.4894 7.4311 7.4316 7.4316 7.4317
8.6611 8.6611 8.6632 8.6674 8.6736 8.6777 8.6796 8.6796
10.1194 10.1197
k =-0.2500-0.5000 0.2500 ( 9966 PWs) bands (ev):
-2.4162 -2.4034 -1.3025 -1.2945 -1.2896 -1.2818 -0.1894 -0.1766
0.9055 0.9136 0.9185 0.9263 1.9917 2.0022 2.0023 2.0068
2.0137 2.0201 3.0815 3.0828 3.0870 3.0886 4.0495 4.0540
4.1197 4.1208 4.1325 4.1341 4.2873 4.2901 5.0829 5.0855
5.0887 5.0913 5.3401 5.3414 5.3439 5.3458 6.3007 6.3035
6.3068 6.3094 7.3070 7.3102 7.3205 7.3234 8.2584 8.2594
8.2598 8.2612 8.4133 8.4196 8.7301 8.7339 8.7374 8.7413
9.4021 9.4094
k =-0.5000 0.2500-0.5000 ( 9912 PWs) bands (ev):
-1.9901 -1.9896 -1.9896 -1.9895 -0.8752 -0.8752 -0.8752 -0.8751
1.3264 1.3265 1.3265 1.3266 2.4090 2.4090 2.4090 2.4093
2.4093 2.4093 2.4093 2.4093 3.4868 3.4868 3.4872 3.4872
3.4872 3.4872 3.4876 3.4876 4.5241 4.5241 4.5241 4.5248
5.6411 5.6411 5.6424 5.6424 5.6424 5.6426 5.6436 5.6436
6.6843 6.6843 6.6843 6.6844 7.7489 7.7489 7.7490 7.7490
8.7430 8.7430 8.7437 8.7444 8.7444 8.7445 8.7460 8.7460
9.0525 9.0526
the Fermi energy is 7.9401 ev
! total energy = -1264.09902713 Ry
total all-electron energy = -15540.667993 Ry
estimated scf accuracy < 1.9E-10 Ry
smearing contrib. (-TS) = -0.00374649 Ry
internal energy E=F+TS = -1264.09528064 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 100.77286887 Ry
hartree contribution = 0.18823814 Ry
xc contribution = -82.79573000 Ry
ewald contribution = -172.52819097 Ry
one-center paw contrib. = -1109.73246669 Ry
convergence has been achieved in 14 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00094100 0.00094773
atom 2 type 1 force = 0.00000000 -0.00718590 0.00000000
atom 3 type 1 force = -0.00094773 0.00094100 0.00000000
atom 4 type 1 force = -0.00001188 -0.00031908 0.00001188
atom 5 type 1 force = 0.00000000 0.00094100 -0.00094773
atom 6 type 1 force = 0.00000000 -0.00011951 0.00000000
atom 7 type 1 force = 0.00009146 0.00000195 0.00000000
atom 8 type 1 force = -0.00001188 -0.00031908 -0.00001188
atom 9 type 1 force = 0.00000000 0.00103498 -0.00107755
atom 10 type 1 force = 0.00000000 0.00037050 0.00000000
atom 11 type 1 force = 0.00107755 0.00103498 0.00000000
atom 12 type 1 force = 0.00000014 0.00003695 -0.00000014
atom 13 type 1 force = 0.00000000 0.00103498 0.00107755
atom 14 type 1 force = 0.00000000 0.00015406 0.00000000
atom 15 type 1 force = -0.00008621 0.00000206 0.00000000
atom 16 type 1 force = 0.00000014 0.00003695 0.00000014
atom 17 type 1 force = 0.00000000 0.00000195 -0.00009146
atom 18 type 1 force = 0.00000000 -0.00011951 0.00000000
atom 19 type 1 force = 0.00094773 0.00094100 0.00000000
atom 20 type 1 force = 0.00001188 -0.00031908 0.00001188
atom 21 type 1 force = 0.00000000 0.00000195 0.00009146
atom 22 type 1 force = 0.00000000 -0.00017239 0.00000000
atom 23 type 1 force = -0.00009146 0.00000195 0.00000000
atom 24 type 1 force = 0.00001188 -0.00031908 -0.00001188
atom 25 type 1 force = 0.00000000 0.00000206 0.00008621
atom 26 type 1 force = 0.00000000 0.00015406 0.00000000
atom 27 type 1 force = -0.00107755 0.00103498 0.00000000
atom 28 type 1 force = -0.00000014 0.00003695 -0.00000014
atom 29 type 1 force = 0.00000000 0.00000206 -0.00008621
atom 30 type 1 force = 0.00000000 0.00012722 0.00000000
atom 31 type 1 force = 0.00008621 0.00000206 0.00000000
atom 32 type 1 force = -0.00000014 0.00003695 0.00000014
Total force = 0.008273 Total SCF correction = 0.000019
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.35
-0.00002285 0.00000000 0.00000000 -3.36 0.00 0.00
0.00000000 -0.00002271 0.00000000 0.00 -3.34 0.00
0.00000000 0.00000000 -0.00002285 0.00 0.00 -3.36
Writing all to output data dir ./tmp/al032_paw.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 1.34s CPU 1.44s WALL ( 1 calls)
electrons : 28.54s CPU 29.23s WALL ( 1 calls)
forces : 0.48s CPU 0.51s WALL ( 1 calls)
stress : 2.21s CPU 2.28s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.78s CPU 0.83s WALL ( 1 calls)
potinit : 0.35s CPU 0.38s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 19.98s CPU 20.46s WALL ( 15 calls)
sum_band : 3.07s CPU 3.21s WALL ( 15 calls)
v_of_rho : 0.22s CPU 0.24s WALL ( 15 calls)
newd : 0.43s CPU 0.45s WALL ( 15 calls)
PAW_pot : 5.10s CPU 5.18s WALL ( 15 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 2.14s CPU 2.19s WALL ( 297 calls)
cegterg : 16.22s CPU 16.65s WALL ( 135 calls)
Called by *egterg:
cdiaghg : 3.06s CPU 3.08s WALL ( 701 calls)
h_psi : 9.13s CPU 9.47s WALL ( 719 calls)
s_psi : 2.48s CPU 2.50s WALL ( 719 calls)
g_psi : 0.04s CPU 0.04s WALL ( 575 calls)
Called by h_psi:
h_psi:calbec : 2.40s CPU 2.60s WALL ( 719 calls)
vloc_psi : 4.42s CPU 4.54s WALL ( 719 calls)
add_vuspsi : 2.23s CPU 2.25s WALL ( 719 calls)
General routines
calbec : 3.58s CPU 3.93s WALL ( 1007 calls)
fft : 0.09s CPU 0.11s WALL ( 219 calls)
ffts : 0.01s CPU 0.01s WALL ( 30 calls)
fftw : 4.37s CPU 4.48s WALL ( 54478 calls)
interpolate : 0.01s CPU 0.02s WALL ( 15 calls)
Parallel routines
PWSCF : 32.81s CPU 33.77s WALL
This run was terminated on: 5:11:16 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
최종 개선본 출력 — E = -1264.09902713 Ry · SCF 14회 · 25.4 s · |F|max 0.007186
Program PWSCF v.7.6 starts on 20Oct2026 at 4:31:57
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161598 MiB available memory on the printing compute node when the environment starts
Reading input from al032_paw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 224 112 31 11259 3978 598
Max 226 113 32 11260 3982 600
Sum 4485 2241 633 225199 79597 11981
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 15.3068 a.u.
unit-cell volume = 3586.3416 (a.u.)^3
number of atoms/cell = 32
number of atomic types = 1
number of electrons = 96.00
number of Kohn-Sham states= 58
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 15.306782 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Al read from file:
/home/mino/fq/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 502b6b27b9c6270cab5dd1084b96fa6d
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1135 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
8 Sym. Ops. (no inversion) found ( 6 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.0000000 0.2550000 0.2500000 )
3 Al tau( 3) = ( 0.2500000 0.0000000 0.2500000 )
4 Al tau( 4) = ( 0.2500000 0.2500000 0.0000000 )
5 Al tau( 5) = ( 0.0000000 0.0000000 0.5000000 )
6 Al tau( 6) = ( 0.0000000 0.2500000 0.7500000 )
7 Al tau( 7) = ( 0.2500000 0.0000000 0.7500000 )
8 Al tau( 8) = ( 0.2500000 0.2500000 0.5000000 )
9 Al tau( 9) = ( 0.0000000 0.5000000 0.0000000 )
10 Al tau( 10) = ( 0.0000000 0.7500000 0.2500000 )
11 Al tau( 11) = ( 0.2500000 0.5000000 0.2500000 )
12 Al tau( 12) = ( 0.2500000 0.7500000 0.0000000 )
13 Al tau( 13) = ( 0.0000000 0.5000000 0.5000000 )
14 Al tau( 14) = ( 0.0000000 0.7500000 0.7500000 )
15 Al tau( 15) = ( 0.2500000 0.5000000 0.7500000 )
16 Al tau( 16) = ( 0.2500000 0.7500000 0.5000000 )
17 Al tau( 17) = ( 0.5000000 0.0000000 0.0000000 )
18 Al tau( 18) = ( 0.5000000 0.2500000 0.2500000 )
19 Al tau( 19) = ( 0.7500000 0.0000000 0.2500000 )
20 Al tau( 20) = ( 0.7500000 0.2500000 0.0000000 )
21 Al tau( 21) = ( 0.5000000 0.0000000 0.5000000 )
22 Al tau( 22) = ( 0.5000000 0.2500000 0.7500000 )
23 Al tau( 23) = ( 0.7500000 0.0000000 0.7500000 )
24 Al tau( 24) = ( 0.7500000 0.2500000 0.5000000 )
25 Al tau( 25) = ( 0.5000000 0.5000000 0.0000000 )
26 Al tau( 26) = ( 0.5000000 0.7500000 0.2500000 )
27 Al tau( 27) = ( 0.7500000 0.5000000 0.2500000 )
28 Al tau( 28) = ( 0.7500000 0.7500000 0.0000000 )
29 Al tau( 29) = ( 0.5000000 0.5000000 0.5000000 )
30 Al tau( 30) = ( 0.5000000 0.7500000 0.7500000 )
31 Al tau( 31) = ( 0.7500000 0.5000000 0.7500000 )
32 Al tau( 32) = ( 0.7500000 0.7500000 0.5000000 )
number of k points= 18 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.2500000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1250000
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.2500000
k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1250000
k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000
k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 13) = ( 0.2500000 0.0000000 0.2500000), wk = 0.1250000
k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.1250000
k( 15) = ( -0.5000000 0.0000000 0.2500000), wk = 0.1250000
k( 16) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0312500
k( 17) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.1250000
k( 18) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000
Dense grid: 225199 G-vectors FFT dimensions: ( 80, 75, 80)
Smooth grid: 79597 G-vectors FFT dimensions: ( 60, 54, 60)
Estimated max dynamical RAM per process > 40.55 MB
Estimated total dynamical RAM > 1.53 GB
Initial potential from superposition of free atoms
starting charge 95.9267, renormalised to 96.0000
Starting wfcs are 128 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.3 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.69E-04, avg # of iterations = 5.3
total cpu time spent up to now is 4.3 secs
total energy = -1264.09592933 Ry
estimated scf accuracy < 0.17011587 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.77E-04, avg # of iterations = 1.1
total cpu time spent up to now is 5.3 secs
total energy = -1264.09615899 Ry
estimated scf accuracy < 0.01348336 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.40E-05, avg # of iterations = 5.7
total cpu time spent up to now is 6.9 secs
total energy = -1264.09807038 Ry
estimated scf accuracy < 0.00359530 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.75E-06, avg # of iterations = 4.2
total cpu time spent up to now is 8.5 secs
total energy = -1264.09892157 Ry
estimated scf accuracy < 0.00009861 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 7.7
total cpu time spent up to now is 10.6 secs
total energy = -1264.09901146 Ry
estimated scf accuracy < 0.00007666 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.99E-08, avg # of iterations = 3.3
total cpu time spent up to now is 12.0 secs
total energy = -1264.09902562 Ry
estimated scf accuracy < 0.00000202 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.10E-09, avg # of iterations = 8.2
total cpu time spent up to now is 14.2 secs
total energy = -1264.09902697 Ry
estimated scf accuracy < 0.00000341 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.10E-09, avg # of iterations = 2.9
total cpu time spent up to now is 15.5 secs
total energy = -1264.09902699 Ry
estimated scf accuracy < 0.00000102 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-09, avg # of iterations = 2.2
total cpu time spent up to now is 16.7 secs
total energy = -1264.09902709 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.29E-11, avg # of iterations = 7.3
total cpu time spent up to now is 18.7 secs
total energy = -1264.09902713 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.39E-11, avg # of iterations = 4.3
total cpu time spent up to now is 20.2 secs
total energy = -1264.09902713 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.39E-11, avg # of iterations = 1.1
total cpu time spent up to now is 21.2 secs
total energy = -1264.09902713 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.44E-11, avg # of iterations = 2.6
total cpu time spent up to now is 22.5 secs
total energy = -1264.09902713 Ry
estimated scf accuracy < 2.6E-09 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.70E-12, avg # of iterations = 4.8
total cpu time spent up to now is 24.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9939 PWs) bands (ev):
-3.2539 -1.0292 -1.0141 -1.0141 -1.0141 -1.0141 -0.9995 1.1657
1.1836 1.1836 1.1903 1.1909 1.1909 1.1909 1.1909 1.1915
1.1981 1.1981 1.2161 3.2692 3.2699 3.2699 3.2699 3.4683
3.4683 3.4684 3.4692 4.9304 4.9304 4.9307 6.2389 6.2394
6.2395 6.9831 6.9831 7.0008 7.0008 7.0011 7.0011 7.0011
7.0015 7.0015 7.0019 7.0189 7.0189 8.0026 8.0196 8.0197
8.0197 8.0197 8.0358 8.9096 8.9131 8.9132 8.9135 8.9140
8.9177 9.0637
k = 0.0000 0.0000 0.2500 ( 9939 PWs) bands (ev):
-3.1129 -1.9896 -0.8870 -0.8753 -0.8753 -0.8640 0.2183 0.2294
0.2304 0.2305 0.2423 1.3189 1.3230 1.3322 1.3364 2.4014
2.4091 2.4108 2.4151 2.4153 2.4211 2.4223 2.4296 3.4590
4.5748 4.5789 4.5883 4.5926 5.0596 5.0600 5.5704 5.5828
5.5828 5.5948 6.0940 6.0945 6.3755 6.3759 7.1198 7.1308
7.1310 7.1417 7.4268 7.4273 7.7050 7.7099 7.7193 7.7244
7.9551 8.1564 8.1687 8.1693 8.1693 8.1696 8.1818 8.5241
8.5338 8.5339
k = 0.0000 0.0000-0.5000 ( 9930 PWs) bands (ev):
-2.6907 -2.6905 -0.4809 -0.4617 -0.4597 -0.4596 -0.4596 -0.4596
-0.4576 -0.4389 1.7162 1.7282 1.7287 1.7329 1.7360 1.7363
1.7379 1.7402 1.7455 1.7555 3.8781 3.8802 3.8911 3.8911
3.8911 3.8911 3.9020 3.9038 5.4469 5.4473 5.4473 5.4477
6.0296 6.0355 6.0364 6.0375 6.0458 6.0470 6.0479 6.0538
6.7798 6.7803 6.7804 6.7804 7.4998 7.5182 7.5199 7.5199
7.5200 7.5209 7.5217 7.5402 8.9647 8.9793 8.9808 8.9809
8.9811 8.9834
k = 0.0000 0.2500 0.2500 ( 9949 PWs) bands (ev):
-2.9720 -1.8545 -1.8452 -0.7423 -0.7366 -0.7311 0.3539 0.3653
0.3671 0.3678 0.3709 0.3810 1.4561 1.4632 1.4646 1.4715
2.5439 2.5477 2.5534 2.5572 3.5304 3.5310 3.5909 3.5948
3.6282 3.7436 3.7443 4.6542 4.6637 5.1886 5.6017 5.6019
5.7827 5.7827 5.8491 5.8493 6.2184 6.2289 6.5101 6.7237
6.7312 6.7862 6.7897 6.7954 6.7999 7.2604 7.6768 7.6824
8.0835 8.0879 8.2936 8.3044 8.7283 8.8890 8.8936 8.8944
8.8983 9.0145
k = 0.0000 0.2500-0.5000 ( 9954 PWs) bands (ev):
-2.5503 -2.5500 -1.4314 -1.4313 -0.3218 -0.3214 -0.3214 -0.3214
0.7665 0.7779 0.7803 0.7803 0.7814 0.7928 1.8663 1.8663
2.9446 2.9480 2.9551 2.9552 2.9573 2.9608 3.9917 3.9930
4.0233 4.0234 4.0238 4.0255 5.0838 5.0858 5.1113 5.1115
5.1129 5.1147 5.5762 5.5767 6.1337 6.1337 6.1338 6.1339
6.6122 6.6123 6.8965 6.8966 7.2322 7.2322 7.2322 7.2323
8.0591 8.0592 8.2755 8.2756 8.4690 8.4691 8.6888 8.6888
9.7291 9.7292
k = 0.0000-0.5000-0.5000 ( 9972 PWs) bands (ev):
-2.1407 -2.1312 -2.1278 -2.1186 0.0771 0.0859 0.0905 0.0915
0.0940 0.0949 0.0995 0.1079 2.2576 2.2649 2.2722 2.2735
2.2741 2.2753 2.2824 2.2902 4.3003 4.3073 4.3101 4.3120
4.3128 4.3149 4.3176 4.3237 4.5494 4.5510 4.5536 4.5575
4.5580 4.5617 4.5659 4.5660 5.9527 5.9632 5.9663 5.9768
6.4836 6.4874 6.4912 6.4951 7.4242 7.4291 7.4342 7.4394
8.6628 8.6667 8.6672 8.6688 8.6720 8.6736 8.6742 8.6779
10.0983 10.1193
k = 0.2500 0.2500 0.2500 ( 9948 PWs) bands (ev):
-2.8312 -1.7169 -1.7101 -1.7036 -0.6046 -0.5979 -0.5914 0.4963
0.5044 0.5054 0.5129 1.5884 1.5950 1.5995 1.5996 1.6040
1.6108 2.6824 2.6853 2.6882 3.7233 3.7263 3.7289 3.7545
3.7609 3.7680 4.7783 4.7845 4.7898 4.7899 4.7945 4.8011
4.8475 4.8510 4.8535 5.8631 5.8699 5.8768 6.9073 6.9091
6.9147 6.9148 6.9202 6.9219 6.9757 7.9673 7.9700 7.9749
7.9749 7.9798 7.9825 8.2072 8.2105 8.2138 9.2847 9.2877
9.2904 9.2917
k = 0.2500 0.2500-0.5000 ( 9966 PWs) bands (ev):
-2.4100 -2.4097 -1.3008 -1.2928 -1.2913 -1.2836 -0.1831 -0.1830
0.9073 0.9153 0.9168 0.9247 1.9960 2.0010 2.0073 2.0078
2.0095 2.0151 3.0798 3.0802 3.0895 3.0899 4.0521 4.0522
4.1234 4.1261 4.1274 4.1299 4.2884 4.2889 5.0811 5.0838
5.0905 5.0933 5.3353 5.3401 5.3451 5.3503 6.3012 6.3047
6.3056 6.3091 7.3107 7.3150 7.3157 7.3199 8.2562 8.2564
8.2631 8.2633 8.4161 8.4165 8.7342 8.7355 8.7359 8.7369
9.4009 9.4024
k = 0.2500-0.5000-0.5000 ( 9912 PWs) bands (ev):
-2.0008 -1.9913 -1.9878 -1.9787 -0.8863 -0.8769 -0.8734 -0.8641
1.3152 1.3249 1.3283 1.3375 2.3931 2.4005 2.4078 2.4090
2.4096 2.4109 2.4180 2.4257 3.4708 3.4785 3.4856 3.4869
3.4875 3.4888 3.4959 3.5037 4.5126 4.5225 4.5257 4.5358
5.6259 5.6330 5.6411 5.6421 5.6427 5.6438 5.6516 5.6590
6.6790 6.6840 6.6848 6.6898 7.7434 7.7482 7.7497 7.7545
8.7256 8.7354 8.7432 8.7442 8.7447 8.7457 8.7535 8.7632
9.0454 9.0548
k =-0.5000-0.5000-0.5000 ( 9952 PWs) bands (ev):
-1.5906 -1.5731 -1.5731 -1.5716 -1.5697 -1.5682 -1.5682 -1.5512
2.7733 2.7980 2.7980 2.8117 2.8123 2.8126 2.8141 2.8141
2.8144 2.8145 2.8145 2.8149 2.8152 2.8155 2.8155 2.8156
2.8159 2.8159 2.8175 2.8178 2.8183 2.8317 2.8317 2.8570
7.0624 7.0624 7.0708 7.0779 7.0840 7.0858 7.0858 7.0859
7.0867 7.0868 7.0868 7.0869 7.0872 7.0874 7.0874 7.0875
7.0884 7.0884 7.0884 7.0901 7.0963 7.1037 7.1116 7.1116
11.2621 11.2722
k = 0.0000 0.2500 0.0000 ( 9939 PWs) bands (ev):
-3.1129 -1.9896 -0.8758 -0.8753 -0.8753 -0.8753 0.2195 0.2304
0.2304 0.2305 0.2403 1.3274 1.3276 1.3276 1.3277 2.4025
2.4101 2.4101 2.4151 2.4160 2.4210 2.4210 2.4290 3.4592
4.5835 4.5835 4.5837 4.5838 5.0595 5.0595 5.5828 5.5828
5.5828 5.5829 6.0942 6.0942 6.3758 6.3758 7.1305 7.1305
7.1307 7.1308 7.4270 7.4272 7.7146 7.7146 7.7147 7.7148
7.9556 8.1597 8.1597 8.1689 8.1689 8.1785 8.1785 8.5338
8.5338 8.5338
k = 0.0000-0.5000 0.0000 ( 9930 PWs) bands (ev):
-2.6970 -2.6842 -0.4766 -0.4637 -0.4637 -0.4605 -0.4588 -0.4557
-0.4557 -0.4432 1.7140 1.7301 1.7314 1.7314 1.7347 1.7351
1.7395 1.7427 1.7427 1.7555 3.8876 3.8876 3.8878 3.8903
3.8918 3.8945 3.8945 3.8949 5.4404 5.4404 5.4540 5.4540
6.0373 6.0373 6.0394 6.0406 6.0426 6.0439 6.0461 6.0461
6.7720 6.7762 6.7844 6.7890 7.5097 7.5097 7.5136 7.5191
7.5208 7.5263 7.5301 7.5301 8.9722 8.9753 8.9764 8.9775
8.9862 8.9900
k = 0.2500 0.0000 0.2500 ( 9949 PWs) bands (ev):
-2.9720 -1.8500 -1.8498 -0.7454 -0.7365 -0.7280 0.3538 0.3644
0.3674 0.3675 0.3713 0.3818 1.4561 1.4630 1.4636 1.4727
2.5398 2.5479 2.5532 2.5613 3.5301 3.5309 3.5925 3.5931
3.6283 3.7440 3.7441 4.6587 4.6589 5.1891 5.6015 5.6018
5.7758 5.7896 5.8492 5.8495 6.2236 6.2240 6.5100 6.7276
6.7278 6.7814 6.7897 6.7955 6.8040 7.2608 7.6793 7.6795
8.0852 8.0855 8.2991 8.2998 8.7281 8.8846 8.8885 8.8994
8.9029 9.0138
k = 0.0000-0.5000 0.2500 ( 9954 PWs) bands (ev):
-2.5565 -2.5437 -1.4377 -1.4249 -0.3303 -0.3254 -0.3174 -0.3127
0.7691 0.7747 0.7763 0.7840 0.7843 0.7904 1.8637 1.8693
2.9440 2.9482 2.9512 2.9535 2.9591 2.9649 3.9867 3.9997
4.0198 4.0218 4.0259 4.0269 5.0842 5.0898 5.1082 5.1089
5.1143 5.1145 5.5699 5.5835 6.1249 6.1295 6.1380 6.1426
6.6054 6.6191 6.8904 6.9027 7.2288 7.2295 7.2349 7.2356
8.0530 8.0652 8.2723 8.2790 8.4625 8.4755 8.6818 8.6957
9.7247 9.7340
k =-0.5000 0.0000 0.2500 ( 9954 PWs) bands (ev):
-2.5502 -2.5500 -1.4316 -1.4313 -0.3333 -0.3228 -0.3199 -0.3096
0.7669 0.7784 0.7792 0.7794 0.7818 0.7935 1.8663 1.8663
2.9422 2.9496 2.9507 2.9540 2.9568 2.9676 3.9929 3.9935
4.0155 4.0181 4.0293 4.0312 5.0860 5.0868 5.1041 5.1059
5.1172 5.1199 5.5767 5.5773 6.1210 6.1323 6.1351 6.1463
6.6122 6.6127 6.8964 6.8967 7.2239 7.2263 7.2381 7.2403
8.0587 8.0591 8.2755 8.2755 8.4682 8.4690 8.6888 8.6900
9.7291 9.7294
k =-0.5000 0.0000-0.5000 ( 9972 PWs) bands (ev):
-2.1299 -2.1295 -2.1295 -2.1294 0.0716 0.0902 0.0902 0.0924
0.0931 0.0953 0.0953 0.1138 2.2736 2.2736 2.2736 2.2738
2.2738 2.2738 2.2738 2.2738 4.3062 4.3062 4.3113 4.3125
4.3126 4.3126 4.3184 4.3184 4.5510 4.5510 4.5576 4.5576
4.5578 4.5591 4.5647 4.5647 5.9647 5.9647 5.9647 5.9655
6.4893 6.4894 6.4894 6.4894 7.4311 7.4316 7.4316 7.4317
8.6611 8.6611 8.6632 8.6674 8.6736 8.6777 8.6796 8.6796
10.1194 10.1197
k =-0.2500-0.5000 0.2500 ( 9966 PWs) bands (ev):
-2.4162 -2.4034 -1.3025 -1.2945 -1.2896 -1.2818 -0.1894 -0.1766
0.9055 0.9136 0.9185 0.9263 1.9917 2.0022 2.0023 2.0068
2.0137 2.0201 3.0815 3.0828 3.0870 3.0886 4.0495 4.0540
4.1197 4.1208 4.1325 4.1341 4.2873 4.2901 5.0829 5.0855
5.0887 5.0913 5.3401 5.3414 5.3439 5.3458 6.3007 6.3035
6.3068 6.3094 7.3070 7.3102 7.3205 7.3234 8.2584 8.2594
8.2598 8.2612 8.4133 8.4196 8.7301 8.7339 8.7374 8.7413
9.4021 9.4094
k =-0.5000 0.2500-0.5000 ( 9912 PWs) bands (ev):
-1.9901 -1.9896 -1.9896 -1.9895 -0.8752 -0.8752 -0.8752 -0.8751
1.3264 1.3265 1.3265 1.3266 2.4090 2.4090 2.4090 2.4093
2.4093 2.4093 2.4093 2.4093 3.4868 3.4868 3.4872 3.4872
3.4872 3.4872 3.4876 3.4876 4.5241 4.5241 4.5241 4.5248
5.6411 5.6411 5.6424 5.6424 5.6424 5.6426 5.6436 5.6436
6.6843 6.6843 6.6843 6.6844 7.7489 7.7489 7.7490 7.7490
8.7430 8.7430 8.7437 8.7444 8.7444 8.7445 8.7460 8.7460
9.0525 9.0526
the Fermi energy is 7.9401 ev
! total energy = -1264.09902713 Ry
total all-electron energy = -15540.667993 Ry
estimated scf accuracy < 1.9E-10 Ry
smearing contrib. (-TS) = -0.00374649 Ry
internal energy E=F+TS = -1264.09528064 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 100.77286887 Ry
hartree contribution = 0.18823814 Ry
xc contribution = -82.79573000 Ry
ewald contribution = -172.52819097 Ry
one-center paw contrib. = -1109.73246669 Ry
convergence has been achieved in 14 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00094100 0.00094773
atom 2 type 1 force = 0.00000000 -0.00718590 0.00000000
atom 3 type 1 force = -0.00094773 0.00094100 0.00000000
atom 4 type 1 force = -0.00001188 -0.00031908 0.00001188
atom 5 type 1 force = 0.00000000 0.00094100 -0.00094773
atom 6 type 1 force = 0.00000000 -0.00011951 0.00000000
atom 7 type 1 force = 0.00009146 0.00000195 0.00000000
atom 8 type 1 force = -0.00001188 -0.00031908 -0.00001188
atom 9 type 1 force = 0.00000000 0.00103498 -0.00107755
atom 10 type 1 force = 0.00000000 0.00037050 0.00000000
atom 11 type 1 force = 0.00107755 0.00103498 0.00000000
atom 12 type 1 force = 0.00000014 0.00003695 -0.00000014
atom 13 type 1 force = 0.00000000 0.00103498 0.00107755
atom 14 type 1 force = 0.00000000 0.00015406 0.00000000
atom 15 type 1 force = -0.00008621 0.00000206 0.00000000
atom 16 type 1 force = 0.00000014 0.00003695 0.00000014
atom 17 type 1 force = 0.00000000 0.00000195 -0.00009146
atom 18 type 1 force = 0.00000000 -0.00011951 0.00000000
atom 19 type 1 force = 0.00094773 0.00094100 0.00000000
atom 20 type 1 force = 0.00001188 -0.00031908 0.00001188
atom 21 type 1 force = 0.00000000 0.00000195 0.00009146
atom 22 type 1 force = 0.00000000 -0.00017239 0.00000000
atom 23 type 1 force = -0.00009146 0.00000195 0.00000000
atom 24 type 1 force = 0.00001188 -0.00031908 -0.00001188
atom 25 type 1 force = 0.00000000 0.00000206 0.00008621
atom 26 type 1 force = 0.00000000 0.00015406 0.00000000
atom 27 type 1 force = -0.00107755 0.00103498 0.00000000
atom 28 type 1 force = -0.00000014 0.00003695 -0.00000014
atom 29 type 1 force = 0.00000000 0.00000206 -0.00008621
atom 30 type 1 force = 0.00000000 0.00012722 0.00000000
atom 31 type 1 force = 0.00008621 0.00000206 0.00000000
atom 32 type 1 force = -0.00000014 0.00003695 0.00000014
Total force = 0.008273 Total SCF correction = 0.000019
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.35
-0.00002285 0.00000000 0.00000000 -3.36 0.00 0.00
0.00000000 -0.00002271 0.00000000 0.00 -3.34 0.00
0.00000000 0.00000000 -0.00002285 0.00 0.00 -3.36
Writing all to output data dir ./tmp/al032_paw.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 1.06s CPU 1.16s WALL ( 1 calls)
electrons : 21.79s CPU 22.76s WALL ( 1 calls)
forces : 0.26s CPU 0.27s WALL ( 1 calls)
stress : 0.82s CPU 0.87s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.71s CPU 0.77s WALL ( 1 calls)
potinit : 0.14s CPU 0.18s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 16.93s CPU 17.37s WALL ( 15 calls)
sum_band : 2.51s CPU 2.61s WALL ( 15 calls)
v_of_rho : 0.22s CPU 0.24s WALL ( 15 calls)
newd : 0.24s CPU 0.25s WALL ( 15 calls)
PAW_pot : 1.93s CPU 2.36s WALL ( 15 calls)
mix_rho : 0.05s CPU 0.06s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 1.18s CPU 1.21s WALL ( 297 calls)
cegterg : 14.23s CPU 14.64s WALL ( 135 calls)
Called by *egterg:
cdiaghg : 1.76s CPU 1.78s WALL ( 701 calls)
h_psi : 8.58s CPU 8.86s WALL ( 719 calls)
s_psi : 2.48s CPU 2.53s WALL ( 719 calls)
g_psi : 0.04s CPU 0.04s WALL ( 575 calls)
Called by h_psi:
h_psi:calbec : 2.40s CPU 2.57s WALL ( 719 calls)
vloc_psi : 3.81s CPU 3.88s WALL ( 719 calls)
add_vuspsi : 2.28s CPU 2.31s WALL ( 719 calls)
General routines
calbec : 3.03s CPU 3.27s WALL ( 872 calls)
fft : 0.10s CPU 0.11s WALL ( 219 calls)
ffts : 0.01s CPU 0.01s WALL ( 30 calls)
interpolate : 0.01s CPU 0.02s WALL ( 15 calls)
Parallel routines
PWSCF : 24.16s CPU 25.38s WALL
This run was terminated on: 4:32:22 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Al PAW 108 — Al PAW 크기 계열
입력 파일 al108_paw.in
&control calculation='scf', prefix='al108_paw', outdir='./tmp', pseudo_dir='../pseudo' tprnfor=.true., tstress=.true. / &system ibrav=0, nat=108, ntyp=1 ecutwfc=30, ecutrho=240, occupations='smearing', smearing='mv', degauss=0.02 / &electrons conv_thr=1d-9 / ATOMIC_SPECIES Al 26.98 Al.pbe-n-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS angstrom 12.149999999999999 0 0 0 12.149999999999999 0 0 0 12.149999999999999 ATOMIC_POSITIONS crystal Al 0.00000000 0.00000000 0.00000000 Al 0.00000000 0.17000000 0.16666667 Al 0.16666667 0.00000000 0.16666667 Al 0.16666667 0.16666667 0.00000000 Al 0.00000000 0.00000000 0.33333333 Al 0.00000000 0.16666667 0.50000000 Al 0.16666667 0.00000000 0.50000000 Al 0.16666667 0.16666667 0.33333333 Al 0.00000000 0.00000000 0.66666667 Al 0.00000000 0.16666667 0.83333333 Al 0.16666667 0.00000000 0.83333333 Al 0.16666667 0.16666667 0.66666667 Al 0.00000000 0.33333333 0.00000000 Al 0.00000000 0.50000000 0.16666667 Al 0.16666667 0.33333333 0.16666667 Al 0.16666667 0.50000000 0.00000000 Al 0.00000000 0.33333333 0.33333333 Al 0.00000000 0.50000000 0.50000000 Al 0.16666667 0.33333333 0.50000000 Al 0.16666667 0.50000000 0.33333333 Al 0.00000000 0.33333333 0.66666667 Al 0.00000000 0.50000000 0.83333333 Al 0.16666667 0.33333333 0.83333333 Al 0.16666667 0.50000000 0.66666667 Al 0.00000000 0.66666667 0.00000000 Al 0.00000000 0.83333333 0.16666667 Al 0.16666667 0.66666667 0.16666667 Al 0.16666667 0.83333333 0.00000000 Al 0.00000000 0.66666667 0.33333333 Al 0.00000000 0.83333333 0.50000000 Al 0.16666667 0.66666667 0.50000000 Al 0.16666667 0.83333333 0.33333333 Al 0.00000000 0.66666667 0.66666667 Al 0.00000000 0.83333333 0.83333333 Al 0.16666667 0.66666667 0.83333333 Al 0.16666667 0.83333333 0.66666667 Al 0.33333333 0.00000000 0.00000000 Al 0.33333333 0.16666667 0.16666667 Al 0.50000000 0.00000000 0.16666667 Al 0.50000000 0.16666667 0.00000000 Al 0.33333333 0.00000000 0.33333333 Al 0.33333333 0.16666667 0.50000000 Al 0.50000000 0.00000000 0.50000000 Al 0.50000000 0.16666667 0.33333333 Al 0.33333333 0.00000000 0.66666667 Al 0.33333333 0.16666667 0.83333333 Al 0.50000000 0.00000000 0.83333333 Al 0.50000000 0.16666667 0.66666667 Al 0.33333333 0.33333333 0.00000000 Al 0.33333333 0.50000000 0.16666667 Al 0.50000000 0.33333333 0.16666667 Al 0.50000000 0.50000000 0.00000000 Al 0.33333333 0.33333333 0.33333333 Al 0.33333333 0.50000000 0.50000000 Al 0.50000000 0.33333333 0.50000000 Al 0.50000000 0.50000000 0.33333333 Al 0.33333333 0.33333333 0.66666667 Al 0.33333333 0.50000000 0.83333333 Al 0.50000000 0.33333333 0.83333333 Al 0.50000000 0.50000000 0.66666667 Al 0.33333333 0.66666667 0.00000000 Al 0.33333333 0.83333333 0.16666667 Al 0.50000000 0.66666667 0.16666667 Al 0.50000000 0.83333333 0.00000000 Al 0.33333333 0.66666667 0.33333333 Al 0.33333333 0.83333333 0.50000000 Al 0.50000000 0.66666667 0.50000000 Al 0.50000000 0.83333333 0.33333333 Al 0.33333333 0.66666667 0.66666667 Al 0.33333333 0.83333333 0.83333333 Al 0.50000000 0.66666667 0.83333333 Al 0.50000000 0.83333333 0.66666667 Al 0.66666667 0.00000000 0.00000000 Al 0.66666667 0.16666667 0.16666667 Al 0.83333333 0.00000000 0.16666667 Al 0.83333333 0.16666667 0.00000000 Al 0.66666667 0.00000000 0.33333333 Al 0.66666667 0.16666667 0.50000000 Al 0.83333333 0.00000000 0.50000000 Al 0.83333333 0.16666667 0.33333333 Al 0.66666667 0.00000000 0.66666667 Al 0.66666667 0.16666667 0.83333333 Al 0.83333333 0.00000000 0.83333333 Al 0.83333333 0.16666667 0.66666667 Al 0.66666667 0.33333333 0.00000000 Al 0.66666667 0.50000000 0.16666667 Al 0.83333333 0.33333333 0.16666667 Al 0.83333333 0.50000000 0.00000000 Al 0.66666667 0.33333333 0.33333333 Al 0.66666667 0.50000000 0.50000000 Al 0.83333333 0.33333333 0.50000000 Al 0.83333333 0.50000000 0.33333333 Al 0.66666667 0.33333333 0.66666667 Al 0.66666667 0.50000000 0.83333333 Al 0.83333333 0.33333333 0.83333333 Al 0.83333333 0.50000000 0.66666667 Al 0.66666667 0.66666667 0.00000000 Al 0.66666667 0.83333333 0.16666667 Al 0.83333333 0.66666667 0.16666667 Al 0.83333333 0.83333333 0.00000000 Al 0.66666667 0.66666667 0.33333333 Al 0.66666667 0.83333333 0.50000000 Al 0.83333333 0.66666667 0.50000000 Al 0.83333333 0.83333333 0.33333333 Al 0.66666667 0.66666667 0.66666667 Al 0.66666667 0.83333333 0.83333333 Al 0.83333333 0.66666667 0.83333333 Al 0.83333333 0.83333333 0.66666667 K_POINTS automatic 3 3 3 0 0 0
원본 QE 7.6 출력 — E = -4266.25808714 Ry · SCF 22회 · 272.9 s · |F|max 0.007047
Program PWSCF v.7.6 starts on 20Oct2026 at 6:16:41
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161457 MiB available memory on the printing compute node when the environment starts
Reading input from al108_paw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 503 251 66 37981 13445 1821
Max 504 253 68 37983 13446 1824
Sum 10065 5041 1329 759641 268913 36449
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 22.9602 a.u.
unit-cell volume = 12103.9030 (a.u.)^3
number of atoms/cell = 108
number of atomic types = 1
number of electrons = 324.00
number of Kohn-Sham states= 194
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 22.960172 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Al read from file:
/home/mino/fq/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 502b6b27b9c6270cab5dd1084b96fa6d
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1135 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
8 Sym. Ops. (no inversion) found ( 6 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.0000000 0.1700000 0.1666667 )
3 Al tau( 3) = ( 0.1666667 0.0000000 0.1666667 )
4 Al tau( 4) = ( 0.1666667 0.1666667 0.0000000 )
5 Al tau( 5) = ( 0.0000000 0.0000000 0.3333333 )
6 Al tau( 6) = ( 0.0000000 0.1666667 0.5000000 )
7 Al tau( 7) = ( 0.1666667 0.0000000 0.5000000 )
8 Al tau( 8) = ( 0.1666667 0.1666667 0.3333333 )
9 Al tau( 9) = ( 0.0000000 0.0000000 0.6666667 )
10 Al tau( 10) = ( 0.0000000 0.1666667 0.8333333 )
11 Al tau( 11) = ( 0.1666667 0.0000000 0.8333333 )
12 Al tau( 12) = ( 0.1666667 0.1666667 0.6666667 )
13 Al tau( 13) = ( 0.0000000 0.3333333 0.0000000 )
14 Al tau( 14) = ( 0.0000000 0.5000000 0.1666667 )
15 Al tau( 15) = ( 0.1666667 0.3333333 0.1666667 )
16 Al tau( 16) = ( 0.1666667 0.5000000 0.0000000 )
17 Al tau( 17) = ( 0.0000000 0.3333333 0.3333333 )
18 Al tau( 18) = ( 0.0000000 0.5000000 0.5000000 )
19 Al tau( 19) = ( 0.1666667 0.3333333 0.5000000 )
20 Al tau( 20) = ( 0.1666667 0.5000000 0.3333333 )
21 Al tau( 21) = ( 0.0000000 0.3333333 0.6666667 )
22 Al tau( 22) = ( 0.0000000 0.5000000 0.8333333 )
23 Al tau( 23) = ( 0.1666667 0.3333333 0.8333333 )
24 Al tau( 24) = ( 0.1666667 0.5000000 0.6666667 )
25 Al tau( 25) = ( 0.0000000 0.6666667 0.0000000 )
26 Al tau( 26) = ( 0.0000000 0.8333333 0.1666667 )
27 Al tau( 27) = ( 0.1666667 0.6666667 0.1666667 )
28 Al tau( 28) = ( 0.1666667 0.8333333 0.0000000 )
29 Al tau( 29) = ( 0.0000000 0.6666667 0.3333333 )
30 Al tau( 30) = ( 0.0000000 0.8333333 0.5000000 )
31 Al tau( 31) = ( 0.1666667 0.6666667 0.5000000 )
32 Al tau( 32) = ( 0.1666667 0.8333333 0.3333333 )
33 Al tau( 33) = ( 0.0000000 0.6666667 0.6666667 )
34 Al tau( 34) = ( 0.0000000 0.8333333 0.8333333 )
35 Al tau( 35) = ( 0.1666667 0.6666667 0.8333333 )
36 Al tau( 36) = ( 0.1666667 0.8333333 0.6666667 )
37 Al tau( 37) = ( 0.3333333 0.0000000 0.0000000 )
38 Al tau( 38) = ( 0.3333333 0.1666667 0.1666667 )
39 Al tau( 39) = ( 0.5000000 0.0000000 0.1666667 )
40 Al tau( 40) = ( 0.5000000 0.1666667 0.0000000 )
41 Al tau( 41) = ( 0.3333333 0.0000000 0.3333333 )
42 Al tau( 42) = ( 0.3333333 0.1666667 0.5000000 )
43 Al tau( 43) = ( 0.5000000 0.0000000 0.5000000 )
44 Al tau( 44) = ( 0.5000000 0.1666667 0.3333333 )
45 Al tau( 45) = ( 0.3333333 0.0000000 0.6666667 )
46 Al tau( 46) = ( 0.3333333 0.1666667 0.8333333 )
47 Al tau( 47) = ( 0.5000000 0.0000000 0.8333333 )
48 Al tau( 48) = ( 0.5000000 0.1666667 0.6666667 )
49 Al tau( 49) = ( 0.3333333 0.3333333 0.0000000 )
50 Al tau( 50) = ( 0.3333333 0.5000000 0.1666667 )
51 Al tau( 51) = ( 0.5000000 0.3333333 0.1666667 )
52 Al tau( 52) = ( 0.5000000 0.5000000 0.0000000 )
53 Al tau( 53) = ( 0.3333333 0.3333333 0.3333333 )
54 Al tau( 54) = ( 0.3333333 0.5000000 0.5000000 )
55 Al tau( 55) = ( 0.5000000 0.3333333 0.5000000 )
56 Al tau( 56) = ( 0.5000000 0.5000000 0.3333333 )
57 Al tau( 57) = ( 0.3333333 0.3333333 0.6666667 )
58 Al tau( 58) = ( 0.3333333 0.5000000 0.8333333 )
59 Al tau( 59) = ( 0.5000000 0.3333333 0.8333333 )
60 Al tau( 60) = ( 0.5000000 0.5000000 0.6666667 )
61 Al tau( 61) = ( 0.3333333 0.6666667 0.0000000 )
62 Al tau( 62) = ( 0.3333333 0.8333333 0.1666667 )
63 Al tau( 63) = ( 0.5000000 0.6666667 0.1666667 )
64 Al tau( 64) = ( 0.5000000 0.8333333 0.0000000 )
65 Al tau( 65) = ( 0.3333333 0.6666667 0.3333333 )
66 Al tau( 66) = ( 0.3333333 0.8333333 0.5000000 )
67 Al tau( 67) = ( 0.5000000 0.6666667 0.5000000 )
68 Al tau( 68) = ( 0.5000000 0.8333333 0.3333333 )
69 Al tau( 69) = ( 0.3333333 0.6666667 0.6666667 )
70 Al tau( 70) = ( 0.3333333 0.8333333 0.8333333 )
71 Al tau( 71) = ( 0.5000000 0.6666667 0.8333333 )
72 Al tau( 72) = ( 0.5000000 0.8333333 0.6666667 )
73 Al tau( 73) = ( 0.6666667 0.0000000 0.0000000 )
74 Al tau( 74) = ( 0.6666667 0.1666667 0.1666667 )
75 Al tau( 75) = ( 0.8333333 0.0000000 0.1666667 )
76 Al tau( 76) = ( 0.8333333 0.1666667 0.0000000 )
77 Al tau( 77) = ( 0.6666667 0.0000000 0.3333333 )
78 Al tau( 78) = ( 0.6666667 0.1666667 0.5000000 )
79 Al tau( 79) = ( 0.8333333 0.0000000 0.5000000 )
80 Al tau( 80) = ( 0.8333333 0.1666667 0.3333333 )
81 Al tau( 81) = ( 0.6666667 0.0000000 0.6666667 )
82 Al tau( 82) = ( 0.6666667 0.1666667 0.8333333 )
83 Al tau( 83) = ( 0.8333333 0.0000000 0.8333333 )
84 Al tau( 84) = ( 0.8333333 0.1666667 0.6666667 )
85 Al tau( 85) = ( 0.6666667 0.3333333 0.0000000 )
86 Al tau( 86) = ( 0.6666667 0.5000000 0.1666667 )
87 Al tau( 87) = ( 0.8333333 0.3333333 0.1666667 )
88 Al tau( 88) = ( 0.8333333 0.5000000 0.0000000 )
89 Al tau( 89) = ( 0.6666667 0.3333333 0.3333333 )
90 Al tau( 90) = ( 0.6666667 0.5000000 0.5000000 )
91 Al tau( 91) = ( 0.8333333 0.3333333 0.5000000 )
92 Al tau( 92) = ( 0.8333333 0.5000000 0.3333333 )
93 Al tau( 93) = ( 0.6666667 0.3333333 0.6666667 )
94 Al tau( 94) = ( 0.6666667 0.5000000 0.8333333 )
95 Al tau( 95) = ( 0.8333333 0.3333333 0.8333333 )
96 Al tau( 96) = ( 0.8333333 0.5000000 0.6666667 )
97 Al tau( 97) = ( 0.6666667 0.6666667 0.0000000 )
98 Al tau( 98) = ( 0.6666667 0.8333333 0.1666667 )
99 Al tau( 99) = ( 0.8333333 0.6666667 0.1666667 )
100 Al tau( 100) = ( 0.8333333 0.8333333 0.0000000 )
101 Al tau( 101) = ( 0.6666667 0.6666667 0.3333333 )
102 Al tau( 102) = ( 0.6666667 0.8333333 0.5000000 )
103 Al tau( 103) = ( 0.8333333 0.6666667 0.5000000 )
104 Al tau( 104) = ( 0.8333333 0.8333333 0.3333333 )
105 Al tau( 105) = ( 0.6666667 0.6666667 0.6666667 )
106 Al tau( 106) = ( 0.6666667 0.8333333 0.8333333 )
107 Al tau( 107) = ( 0.8333333 0.6666667 0.8333333 )
108 Al tau( 108) = ( 0.8333333 0.8333333 0.6666667 )
number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.2962963
k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.5925926
k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.5925926
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481
k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.2962963
Dense grid: 759641 G-vectors FFT dimensions: ( 120, 120, 120)
Smooth grid: 268913 G-vectors FFT dimensions: ( 90, 81, 90)
Estimated max dynamical RAM per process > 240.39 MB
Estimated total dynamical RAM > 9.21 GB
Initial potential from superposition of free atoms
starting charge 323.7527, renormalised to 324.0000
Starting wfcs are 432 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 7.0 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.74E-04, avg # of iterations = 7.7
total cpu time spent up to now is 30.2 secs
total energy = -4266.24889226 Ry
estimated scf accuracy < 0.58447985 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-04, avg # of iterations = 1.7
total cpu time spent up to now is 38.3 secs
total energy = -4266.24946974 Ry
estimated scf accuracy < 0.04691344 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.45E-05, avg # of iterations = 8.7
total cpu time spent up to now is 52.3 secs
total energy = -4266.23996693 Ry
estimated scf accuracy < 0.27683603 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.45E-05, avg # of iterations = 5.0
total cpu time spent up to now is 62.8 secs
total energy = -4266.25652493 Ry
estimated scf accuracy < 0.00361865 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-06, avg # of iterations = 7.8
total cpu time spent up to now is 76.5 secs
total energy = -4266.25795079 Ry
estimated scf accuracy < 0.00106437 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.29E-07, avg # of iterations = 4.5
total cpu time spent up to now is 87.0 secs
total energy = -4266.25796676 Ry
estimated scf accuracy < 0.00112478 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.29E-07, avg # of iterations = 3.8
total cpu time spent up to now is 96.4 secs
total energy = -4266.25800113 Ry
estimated scf accuracy < 0.00114145 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.29E-07, avg # of iterations = 1.5
total cpu time spent up to now is 104.6 secs
total energy = -4266.25807050 Ry
estimated scf accuracy < 0.00009890 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.05E-08, avg # of iterations = 5.3
total cpu time spent up to now is 115.0 secs
total energy = -4266.25808293 Ry
estimated scf accuracy < 0.00002053 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.34E-09, avg # of iterations = 8.0
total cpu time spent up to now is 127.9 secs
total energy = -4266.25808534 Ry
estimated scf accuracy < 0.00001885 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.82E-09, avg # of iterations = 2.7
total cpu time spent up to now is 136.9 secs
total energy = -4266.25808664 Ry
estimated scf accuracy < 0.00000270 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.33E-10, avg # of iterations = 4.5
total cpu time spent up to now is 147.2 secs
total energy = -4266.25808696 Ry
estimated scf accuracy < 0.00000132 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.07E-10, avg # of iterations = 2.0
total cpu time spent up to now is 155.8 secs
total energy = -4266.25808707 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-10, avg # of iterations = 5.0
total cpu time spent up to now is 166.1 secs
total energy = -4266.25808712 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 15 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.27E-11, avg # of iterations = 7.2
total cpu time spent up to now is 179.4 secs
total energy = -4266.25808713 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 16 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.27E-11, avg # of iterations = 6.0
total cpu time spent up to now is 192.0 secs
total energy = -4266.25808713 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 17 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 1.27E-11, avg # of iterations = 6.2
total cpu time spent up to now is 202.6 secs
total energy = -4266.25808714 Ry
estimated scf accuracy < 9.8E-09 Ry
iteration # 18 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.03E-12, avg # of iterations = 4.0
total cpu time spent up to now is 212.4 secs
total energy = -4266.25808714 Ry
estimated scf accuracy < 4.9E-09 Ry
iteration # 19 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.52E-12, avg # of iterations = 7.7
total cpu time spent up to now is 224.7 secs
total energy = -4266.25808714 Ry
estimated scf accuracy < 8.3E-09 Ry
iteration # 20 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.52E-12, avg # of iterations = 2.3
total cpu time spent up to now is 233.3 secs
total energy = -4266.25808714 Ry
estimated scf accuracy < 1.4E-09 Ry
iteration # 21 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.25E-13, avg # of iterations = 2.0
total cpu time spent up to now is 242.1 secs
total energy = -4266.25808714 Ry
estimated scf accuracy < 1.2E-09 Ry
iteration # 22 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.84E-13, avg # of iterations = 2.3
total cpu time spent up to now is 250.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 33401 PWs) bands (ev):
-3.2536 -2.2576 -2.2537 -2.2537 -2.2537 -2.2537 -2.2500 -1.2697
-1.2619 -1.2619 -1.2610 -1.2609 -1.2609 -1.2609 -1.2609 -1.2607
-1.2599 -1.2599 -1.2523 -0.2806 -0.2760 -0.2760 -0.2751 -0.2746
-0.2737 -0.2737 -0.2691 0.6979 0.7020 0.7020 0.7021 0.7021
0.7061 1.6599 1.6702 1.6702 1.6738 1.6738 1.6743 1.6743
1.6743 1.6744 1.6744 1.6744 1.6744 1.6744 1.6744 1.6744
1.6744 1.6744 1.6745 1.6745 1.6749 1.6750 1.6784 1.6784
1.6887 2.6277 2.6342 2.6342 2.6385 2.6391 2.6392 2.6395
2.6395 2.6396 2.6396 2.6396 2.6397 2.6397 2.6398 2.6398
2.6398 2.6399 2.6399 2.6402 2.6403 2.6410 2.6452 2.6452
2.6520 4.5421 4.5432 4.5432 4.5460 4.5465 4.5465 4.5465
4.5465 4.5470 4.5497 4.5497 4.5509 4.9308 4.9308 4.9309
5.5069 5.5069 5.5078 5.5112 5.5134 5.5134 5.5137 5.5137
5.5138 5.5138 5.5138 5.5139 5.5139 5.5139 5.5139 5.5139
5.5141 5.5141 5.5143 5.5143 5.5165 5.5200 5.5206 5.5206
5.8457 5.8457 5.8501 5.8501 5.8501 5.8501 5.8501 5.8501
5.8501 5.8503 5.8545 5.8545 6.2394 6.2394 6.2395 6.7657
6.7657 6.7696 6.7707 6.7709 6.7709 6.7709 6.7711 6.7711
6.7722 6.7762 6.7762 7.1827 7.1870 7.1888 7.1888 7.1888
7.1888 7.1888 7.1888 7.1888 7.1889 7.1906 7.1946 8.2183
8.2212 8.2226 8.2226 8.2237 8.2237 8.2237 8.2238 8.2246
8.2246 8.2261 8.2286 8.3314 8.3314 8.3319 8.3334 8.3338
8.3349 8.3354 8.3354 8.6118 8.6118 8.6168 8.6168 8.6171
8.6171 8.6171 8.6173 8.6173 8.6173 8.6224 8.6224 9.5343
9.5366 9.5411
k = 0.0000 0.0000 0.3333 ( 33596 PWs) bands (ev):
-3.1422 -2.8083 -2.1462 -2.1430 -2.1430 -2.1400 -1.8147 -1.8116
-1.8116 -1.8086 -1.4810 -1.1545 -1.1517 -1.1503 -1.1476 -0.8253
-0.8225 -0.8211 -0.8184 -0.4967 -0.4938 -0.4935 -0.4935 -0.4903
0.4824 0.4851 0.4866 0.4868 0.4869 0.4882 0.4890 0.4917
0.8074 0.8104 0.8104 0.8134 1.1319 1.1350 1.1350 1.1380
1.4576 1.4604 1.4618 1.4645 1.7769 1.7792 1.7817 1.7820
1.7821 1.7823 1.7847 1.7871 2.0965 2.0998 2.1017 2.1041
2.1044 2.1045 2.1048 2.1072 2.1097 2.4230 2.4260 2.4260
2.4291 3.0557 3.0589 3.0589 3.0620 3.3747 3.3772 3.3795
3.3799 3.3800 3.3802 3.3825 3.3828 3.3847 3.3860 3.3860
3.3893 3.6608 4.0018 4.0048 4.0060 4.0090 4.3574 4.3596
4.3622 4.3624 4.3625 4.3628 4.3653 4.3674 4.6042 4.6074
4.6074 4.6106 4.6417 4.6428 4.6442 4.6452 4.9941 4.9948
4.9968 4.9972 5.0330 5.0331 5.3392 5.3392 5.5718 5.5744
5.5759 5.5786 5.8847 5.8880 5.8881 5.8913 5.9493 5.9523
5.9525 5.9553 6.2469 6.2480 6.2499 6.2504 6.2566 6.2591
6.2592 6.2625 6.3473 6.3473 6.5662 6.5662 6.6679 6.6680
6.8587 6.8612 6.8638 6.8640 6.8641 6.8643 6.8669 6.8694
7.1413 7.1446 7.1446 7.1474 7.1891 7.1900 7.1920 7.1926
7.4849 7.4881 7.4882 7.4883 7.4884 7.4915 7.6242 7.6260
7.6261 7.6278 7.6999 7.7023 7.7023 7.7027 7.7046 7.8366
7.8367 8.3635 8.3664 8.3691 8.3694 8.3694 8.3697 8.3720
8.3750 8.4085 8.4114 8.4119 8.4146 8.5947 8.5980 8.5980
8.6012 8.7171 8.7197 8.7198 8.7224 8.9580 8.9602 8.9627
9.0252 9.0279
k = 0.0000 0.3333 0.3333 ( 33578 PWs) bands (ev):
-3.0308 -2.6984 -2.6961 -2.3645 -2.0325 -2.0325 -1.7033 -1.7016
-1.7010 -1.6994 -1.3738 -1.3709 -1.3709 -1.3681 -1.0426 -1.0399
-0.3888 -0.3845 -0.3845 -0.3843 -0.3838 -0.3801 -0.0613 -0.0572
-0.0571 -0.0569 -0.0562 -0.0525 0.2699 0.5931 0.5949 0.5959
0.5977 0.9165 0.9182 0.9200 0.9205 0.9213 0.9234 1.2397
1.2419 1.2432 1.2438 1.2442 1.2455 1.2461 1.2492 1.5667
1.5667 2.2024 2.2052 2.2111 2.2134 2.2141 2.2143 2.2164
2.5243 2.5257 2.5320 2.5321 2.5340 2.5347 2.8517 2.8518
2.8546 2.8547 3.1629 3.1647 3.1657 3.1674 3.1698 3.1699
3.4820 3.4829 3.4836 3.4838 3.4903 3.4905 3.4930 3.4935
3.7656 3.7668 3.8009 3.8016 3.8016 3.8032 3.8036 3.8042
4.0809 4.0837 4.1500 4.1500 4.7105 4.7111 4.7118 4.7122
4.7496 4.7506 4.7759 4.7774 4.7780 4.7800 5.0150 5.0167
5.0178 5.0195 5.0941 5.0950 5.0955 5.0961 5.1350 5.3381
5.3390 5.4400 5.4425 5.7153 5.7160 5.7161 5.7168 5.7478
6.0283 6.0285 6.0311 6.0315 6.0418 6.0419 6.2640 6.2662
6.2956 6.2962 6.2963 6.2972 6.3395 6.3403 6.3408 6.3415
6.4540 6.6673 6.6698 6.7662 6.7686 6.9363 6.9741 6.9774
7.2298 7.2314 7.2321 7.2338 7.4628 7.5163 7.5169 7.5178
7.5183 7.5886 7.5918 7.5939 7.5948 7.5966 7.5971 7.8056
7.8068 7.8454 7.8455 7.8483 7.8486 7.8973 7.8998 8.0874
8.0900 8.1126 8.1136 8.2038 8.2041 8.2063 8.4250 8.4270
8.5300 8.5307 8.5312 8.5319 8.7841 8.7846 8.7851 8.7852
8.8041 8.8055 8.8442 8.8471 9.0943 9.0952 9.0956 9.0962
9.1289 9.1311
k = 0.3333 0.3333 0.3333 ( 33608 PWs) bands (ev):
-2.9195 -2.5879 -2.5862 -2.5847 -2.2554 -2.2537 -2.2522 -1.9220
-1.2626 -1.2609 -1.2594 -0.9357 -0.9321 -0.9315 -0.9315 -0.9310
-0.9275 -0.6048 -0.6029 -0.6009 -0.2773 -0.2753 -0.2734 0.0476
0.0512 0.0518 0.0518 0.0523 0.0558 0.3751 0.3778 0.3781
0.3787 0.3790 0.3817 0.7024 0.7044 0.7063 1.3498 1.3518
1.3530 1.3530 1.3541 1.3560 1.6734 1.6753 1.6765 1.6765
1.6777 1.6796 1.9996 2.3092 2.3113 2.3131 2.3187 2.3206
2.3227 2.6289 2.6310 2.6321 2.6322 2.6334 2.6349 2.6401
2.6415 2.6434 2.9509 2.9518 2.9527 2.9574 2.9582 2.9592
3.8707 3.8716 3.8723 3.9031 3.9067 3.9073 3.9073 3.9079
3.9114 3.9379 3.9387 3.9395 4.1842 4.1859 4.1873 4.1873
4.1886 4.1903 4.2131 4.2151 4.2162 4.2162 4.2175 4.2196
4.4996 4.5016 4.5036 4.8445 4.8447 4.8468 4.8468 4.8488
4.8490 4.8860 5.1978 5.1983 5.1994 5.1994 5.2006 5.2010
5.4337 5.4338 5.4352 5.4352 5.4366 5.4366 5.5049 5.5065
5.5082 5.7814 5.7822 5.7838 5.7838 5.7855 5.7862 6.3993
6.4007 6.4023 6.4023 6.4038 6.4053 6.4483 6.4485 6.4498
6.4498 6.4510 6.4514 6.7068 6.7104 6.7110 6.7110 6.7117
6.7154 7.0243 7.0249 7.0255 7.3432 7.3454 7.3476 7.3895
7.3900 7.3905 7.6785 7.6795 7.6805 7.9065 7.9074 7.9083
7.9578 7.9585 7.9596 7.9596 7.9608 7.9614 8.1802 8.1817
8.1827 8.1827 8.1837 8.1852 8.5961 8.5964 8.5968 8.8900
8.8918 8.8934 8.9299 8.9319 8.9332 8.9360 8.9378 8.9384
8.9385 8.9398 8.9408 9.1629 9.1634 9.1654 9.1654 9.1674
9.1679 9.4393
k = 0.0000 0.3333 0.0000 ( 33596 PWs) bands (ev):
-3.1422 -2.8083 -2.1432 -2.1430 -2.1430 -2.1430 -1.8117 -1.8116
-1.8116 -1.8116 -1.4809 -1.1511 -1.1510 -1.1510 -1.1510 -0.8220
-0.8218 -0.8218 -0.8218 -0.4971 -0.4935 -0.4935 -0.4935 -0.4901
0.4813 0.4862 0.4862 0.4868 0.4874 0.4881 0.4881 0.4928
0.8104 0.8104 0.8104 0.8104 1.1350 1.1350 1.1350 1.1350
1.4610 1.4611 1.4611 1.4611 1.7819 1.7820 1.7820 1.7820
1.7820 1.7820 1.7820 1.7820 2.0959 2.1044 2.1044 2.1044
2.1044 2.1044 2.1044 2.1044 2.1056 2.4260 2.4260 2.4260
2.4261 3.0589 3.0589 3.0589 3.0590 3.3776 3.3787 3.3787
3.3799 3.3799 3.3799 3.3799 3.3799 3.3859 3.3870 3.3870
3.3882 3.6608 4.0054 4.0054 4.0054 4.0055 4.3621 4.3621
4.3625 4.3625 4.3625 4.3625 4.3628 4.3628 4.6073 4.6074
4.6074 4.6074 4.6435 4.6435 4.6435 4.6438 4.9957 4.9957
4.9958 4.9959 5.0329 5.0329 5.3391 5.3391 5.5752 5.5752
5.5752 5.5753 5.8880 5.8880 5.8880 5.8881 5.9523 5.9523
5.9523 5.9523 6.2482 6.2482 6.2489 6.2490 6.2591 6.2593
6.2599 6.2599 6.3473 6.3473 6.5662 6.5662 6.6679 6.6680
6.8639 6.8639 6.8640 6.8640 6.8640 6.8641 6.8642 6.8642
7.1444 7.1446 7.1446 7.1446 7.1908 7.1908 7.1908 7.1911
7.4852 7.4852 7.4882 7.4882 7.4913 7.4913 7.6260 7.6261
7.6261 7.6261 7.7023 7.7023 7.7023 7.7023 7.7027 7.8367
7.8367 8.3691 8.3691 8.3694 8.3694 8.3694 8.3694 8.3695
8.3695 8.4114 8.4114 8.4116 8.4116 8.5980 8.5980 8.5980
8.5981 8.7197 8.7198 8.7198 8.7198 8.9600 8.9600 8.9603
9.0277 9.0278
k = 0.3333 0.0000 0.3333 ( 33578 PWs) bands (ev):
-3.0308 -2.6973 -2.6972 -2.3645 -2.0346 -2.0304 -1.7051 -1.7017
-1.7009 -1.6976 -1.3735 -1.3709 -1.3709 -1.3683 -1.0413 -1.0412
-0.3885 -0.3849 -0.3845 -0.3844 -0.3836 -0.3801 -0.0604 -0.0580
-0.0571 -0.0571 -0.0555 -0.0533 0.2698 0.5923 0.5942 0.5966
0.5983 0.9152 0.9184 0.9198 0.9202 0.9211 0.9251 1.2386
1.2424 1.2432 1.2433 1.2445 1.2454 1.2462 1.2500 1.5655
1.5680 2.2039 2.2041 2.2113 2.2119 2.2134 2.2157 2.2164
2.5238 2.5252 2.5317 2.5328 2.5334 2.5360 2.8518 2.8522
2.8543 2.8547 3.1622 3.1640 3.1665 3.1675 3.1683 3.1718
3.4808 3.4812 3.4850 3.4854 3.4903 3.4906 3.4928 3.4932
3.7659 3.7662 3.8006 3.8020 3.8022 3.8024 3.8030 3.8049
4.0823 4.0823 4.1488 4.1513 4.7091 4.7094 4.7134 4.7138
4.7501 4.7502 4.7740 4.7773 4.7782 4.7814 5.0143 5.0159
5.0186 5.0202 5.0936 5.0941 5.0962 5.0967 5.1351 5.3385
5.3385 5.4413 5.4415 5.7134 5.7144 5.7177 5.7187 5.7479
6.0285 6.0287 6.0311 6.0312 6.0404 6.0431 6.2652 6.2653
6.2935 6.2946 6.2980 6.2988 6.3390 6.3394 6.3416 6.3422
6.4539 6.6686 6.6687 6.7673 6.7674 6.9363 6.9758 6.9760
7.2278 7.2313 7.2323 7.2356 7.4627 7.5158 7.5162 7.5185
7.5188 7.5908 7.5909 7.5930 7.5950 7.5957 7.5977 7.8062
7.8063 7.8453 7.8457 7.8482 7.8486 7.8985 7.8987 8.0886
8.0888 8.1131 8.1131 8.2011 8.2048 8.2083 8.4259 8.4260
8.5289 8.5301 8.5318 8.5329 8.7825 8.7834 8.7864 8.7872
8.8046 8.8046 8.8456 8.8457 9.0934 9.0944 9.0964 9.0973
9.0978 9.1298
the Fermi energy is 7.8286 ev
! total energy = -4266.25808714 Ry
total all-electron energy = -52449.678348 Ry
estimated scf accuracy < 4.0E-10 Ry
smearing contrib. (-TS) = -0.00296242 Ry
internal energy E=F+TS = -4266.25512471 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 340.14474466 Ry
hartree contribution = 0.64643644 Ry
xc contribution = -279.43353926 Ry
ewald contribution = -582.28713404 Ry
one-center paw contrib. = -3745.32563252 Ry
convergence has been achieved in 22 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00095360 0.00088569
atom 2 type 1 force = 0.00000000 -0.00704738 0.00000000
atom 3 type 1 force = -0.00088569 0.00095360 0.00000000
atom 4 type 1 force = -0.00001057 -0.00020658 0.00001057
atom 5 type 1 force = 0.00000000 0.00095360 -0.00088569
atom 6 type 1 force = 0.00000000 -0.00004437 -0.00000213
atom 7 type 1 force = -0.00001565 -0.00000066 0.00004244
atom 8 type 1 force = -0.00001057 -0.00020658 -0.00001057
atom 9 type 1 force = 0.00000000 -0.00000491 0.00000000
atom 10 type 1 force = 0.00000000 -0.00004437 0.00000213
atom 11 type 1 force = -0.00001565 -0.00000066 -0.00004244
atom 12 type 1 force = 0.00000000 -0.00001859 0.00000000
atom 13 type 1 force = -0.00000000 0.00105043 -0.00101835
atom 14 type 1 force = 0.00000000 0.00015844 0.00000000
atom 15 type 1 force = 0.00101835 0.00105043 -0.00000000
atom 16 type 1 force = -0.00004258 -0.00006059 0.00004258
atom 17 type 1 force = 0.00000000 0.00105043 0.00101835
atom 18 type 1 force = 0.00000000 0.00005563 0.00001652
atom 19 type 1 force = 0.00001572 -0.00000146 -0.00004166
atom 20 type 1 force = -0.00004258 -0.00006059 -0.00004258
atom 21 type 1 force = 0.00000000 -0.00000644 0.00000000
atom 22 type 1 force = 0.00000000 0.00005563 -0.00001652
atom 23 type 1 force = 0.00001572 -0.00000146 0.00004166
atom 24 type 1 force = 0.00001758 0.00002411 0.00000000
atom 25 type 1 force = 0.00000000 0.00000854 -0.00000064
atom 26 type 1 force = 0.00000000 0.00015577 0.00000000
atom 27 type 1 force = 0.00000064 0.00000854 0.00000000
atom 28 type 1 force = 0.00004136 -0.00006415 -0.00004136
atom 29 type 1 force = 0.00000000 0.00000854 0.00000064
atom 30 type 1 force = 0.00000000 0.00005549 -0.00001753
atom 31 type 1 force = -0.00000101 -0.00001584 0.00000002
atom 32 type 1 force = 0.00004136 -0.00006415 0.00004136
atom 33 type 1 force = 0.00000000 -0.00007140 0.00000000
atom 34 type 1 force = 0.00000000 0.00005549 0.00001753
atom 35 type 1 force = -0.00000101 -0.00001584 -0.00000002
atom 36 type 1 force = -0.00001703 0.00002307 0.00000000
atom 37 type 1 force = 0.00004244 -0.00000066 0.00001565
atom 38 type 1 force = -0.00000213 -0.00004437 0.00000000
atom 39 type 1 force = 0.00000000 -0.00000491 0.00000000
atom 40 type 1 force = 0.00000000 -0.00001859 -0.00000000
atom 41 type 1 force = 0.00004244 -0.00000066 -0.00001565
atom 42 type 1 force = -0.00000041 0.00000279 -0.00000041
atom 43 type 1 force = 0.00000000 0.00001867 -0.00001741
atom 44 type 1 force = 0.00000000 -0.00001859 0.00000000
atom 45 type 1 force = -0.00001741 0.00001867 0.00000000
atom 46 type 1 force = -0.00000041 0.00000279 0.00000041
atom 47 type 1 force = 0.00000000 0.00001867 0.00001741
atom 48 type 1 force = 0.00000000 -0.00004662 0.00000000
atom 49 type 1 force = -0.00004166 -0.00000146 -0.00001572
atom 50 type 1 force = 0.00001652 0.00005563 0.00000000
atom 51 type 1 force = 0.00000000 -0.00000644 0.00000000
atom 52 type 1 force = 0.00000000 0.00002411 -0.00001758
atom 53 type 1 force = -0.00004166 -0.00000146 0.00001572
atom 54 type 1 force = -0.00002228 -0.00002666 -0.00002228
atom 55 type 1 force = 0.00000000 0.00001880 0.00001728
atom 56 type 1 force = 0.00000000 0.00002411 0.00001758
atom 57 type 1 force = 0.00001728 0.00001880 0.00000000
atom 58 type 1 force = -0.00002228 -0.00002666 0.00002228
atom 59 type 1 force = 0.00000000 0.00001880 -0.00001728
atom 60 type 1 force = 0.00000000 0.00001182 0.00000000
atom 61 type 1 force = 0.00000002 -0.00001584 0.00000101
atom 62 type 1 force = -0.00001753 0.00005549 0.00000000
atom 63 type 1 force = 0.00000000 -0.00007140 0.00000000
atom 64 type 1 force = 0.00000000 0.00002307 0.00001703
atom 65 type 1 force = 0.00000002 -0.00001584 -0.00000101
atom 66 type 1 force = 0.00002268 -0.00002640 0.00002268
atom 67 type 1 force = 0.00000000 0.00000169 0.00000001
atom 68 type 1 force = 0.00000000 0.00002307 -0.00001703
atom 69 type 1 force = 0.00000001 0.00000169 0.00000000
atom 70 type 1 force = 0.00002268 -0.00002640 -0.00002268
atom 71 type 1 force = 0.00000000 0.00000169 -0.00000001
atom 72 type 1 force = 0.00000000 0.00001523 0.00000000
atom 73 type 1 force = -0.00004244 -0.00000066 0.00001565
atom 74 type 1 force = 0.00000213 -0.00004437 0.00000000
atom 75 type 1 force = 0.00088569 0.00095360 0.00000000
atom 76 type 1 force = 0.00001057 -0.00020658 0.00001057
atom 77 type 1 force = -0.00004244 -0.00000066 -0.00001565
atom 78 type 1 force = 0.00000041 0.00000279 -0.00000041
atom 79 type 1 force = 0.00001565 -0.00000066 0.00004244
atom 80 type 1 force = 0.00001057 -0.00020658 -0.00001057
atom 81 type 1 force = 0.00001741 0.00001867 -0.00000000
atom 82 type 1 force = 0.00000041 0.00000279 0.00000041
atom 83 type 1 force = 0.00001565 -0.00000066 -0.00004244
atom 84 type 1 force = -0.00000000 -0.00001859 0.00000000
atom 85 type 1 force = 0.00004166 -0.00000146 -0.00001572
atom 86 type 1 force = -0.00001652 0.00005563 -0.00000000
atom 87 type 1 force = -0.00101835 0.00105043 -0.00000000
atom 88 type 1 force = 0.00004258 -0.00006059 0.00004258
atom 89 type 1 force = 0.00004166 -0.00000146 0.00001572
atom 90 type 1 force = 0.00002228 -0.00002666 -0.00002228
atom 91 type 1 force = -0.00001572 -0.00000146 -0.00004166
atom 92 type 1 force = 0.00004258 -0.00006059 -0.00004258
atom 93 type 1 force = -0.00001728 0.00001880 0.00000000
atom 94 type 1 force = 0.00002228 -0.00002666 0.00002228
atom 95 type 1 force = -0.00001572 -0.00000146 0.00004166
atom 96 type 1 force = -0.00001758 0.00002411 0.00000000
atom 97 type 1 force = -0.00000002 -0.00001584 0.00000101
atom 98 type 1 force = 0.00001753 0.00005549 0.00000000
atom 99 type 1 force = -0.00000064 0.00000854 0.00000000
atom 100 type 1 force = -0.00004136 -0.00006415 -0.00004136
atom 101 type 1 force = -0.00000002 -0.00001584 -0.00000101
atom 102 type 1 force = -0.00002268 -0.00002640 0.00002268
atom 103 type 1 force = 0.00000101 -0.00001584 0.00000002
atom 104 type 1 force = -0.00004136 -0.00006415 0.00004136
atom 105 type 1 force = -0.00000001 0.00000169 0.00000000
atom 106 type 1 force = -0.00002268 -0.00002640 -0.00002268
atom 107 type 1 force = 0.00000101 -0.00001584 -0.00000002
atom 108 type 1 force = 0.00001703 0.00002307 0.00000000
Total force = 0.008087 Total SCF correction = 0.000031
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -5.07
-0.00003446 0.00000000 0.00000000 -5.07 0.00 0.00
0.00000000 -0.00003442 0.00000000 0.00 -5.06 0.00
0.00000000 0.00000000 -0.00003446 0.00 0.00 -5.07
Writing all to output data dir ./tmp/al108_paw.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 6.32s CPU 6.76s WALL ( 1 calls)
electrons : 235.39s CPU 243.98s WALL ( 1 calls)
forces : 3.73s CPU 3.90s WALL ( 1 calls)
stress : 17.20s CPU 17.59s WALL ( 1 calls)
Called by init_run:
wfcinit : 4.62s CPU 4.92s WALL ( 1 calls)
potinit : 0.97s CPU 1.04s WALL ( 1 calls)
hinit0 : 0.05s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 184.55s CPU 190.59s WALL ( 23 calls)
sum_band : 26.53s CPU 28.38s WALL ( 23 calls)
v_of_rho : 1.86s CPU 1.93s WALL ( 23 calls)
newd : 3.18s CPU 3.71s WALL ( 23 calls)
PAW_pot : 19.52s CPU 19.67s WALL ( 23 calls)
mix_rho : 0.53s CPU 0.55s WALL ( 23 calls)
Called by c_bands:
init_us_2 : 12.02s CPU 12.25s WALL ( 147 calls)
cegterg : 150.53s CPU 156.32s WALL ( 69 calls)
Called by *egterg:
cdiaghg : 11.60s CPU 11.91s WALL ( 369 calls)
h_psi : 83.95s CPU 88.76s WALL ( 375 calls)
s_psi : 31.96s CPU 32.21s WALL ( 375 calls)
g_psi : 0.36s CPU 0.37s WALL ( 303 calls)
Called by h_psi:
h_psi:calbec : 30.11s CPU 30.93s WALL ( 375 calls)
vloc_psi : 21.48s CPU 25.22s WALL ( 375 calls)
add_vuspsi : 31.48s CPU 31.72s WALL ( 375 calls)
General routines
calbec : 48.69s CPU 50.03s WALL ( 495 calls)
fft : 0.71s CPU 0.82s WALL ( 323 calls)
ffts : 0.03s CPU 0.04s WALL ( 46 calls)
fftw : 22.37s CPU 26.29s WALL ( 82106 calls)
interpolate : 0.10s CPU 0.12s WALL ( 23 calls)
Parallel routines
PWSCF : 4m23.01s CPU 4m32.87s WALL
This run was terminated on: 6:21:14 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
최종 개선본 출력 — E = -4266.25808714 Ry · SCF 22회 · 222.8 s · |F|max 0.007047
Program PWSCF v.7.6 starts on 20Oct2026 at 5:37:49
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161657 MiB available memory on the printing compute node when the environment starts
Reading input from al108_paw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 503 251 66 37981 13445 1821
Max 504 253 68 37983 13446 1824
Sum 10065 5041 1329 759641 268913 36449
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 22.9602 a.u.
unit-cell volume = 12103.9030 (a.u.)^3
number of atoms/cell = 108
number of atomic types = 1
number of electrons = 324.00
number of Kohn-Sham states= 194
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 22.960172 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Al read from file:
/home/mino/fq/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 502b6b27b9c6270cab5dd1084b96fa6d
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1135 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
8 Sym. Ops. (no inversion) found ( 6 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.0000000 0.1700000 0.1666667 )
3 Al tau( 3) = ( 0.1666667 0.0000000 0.1666667 )
4 Al tau( 4) = ( 0.1666667 0.1666667 0.0000000 )
5 Al tau( 5) = ( 0.0000000 0.0000000 0.3333333 )
6 Al tau( 6) = ( 0.0000000 0.1666667 0.5000000 )
7 Al tau( 7) = ( 0.1666667 0.0000000 0.5000000 )
8 Al tau( 8) = ( 0.1666667 0.1666667 0.3333333 )
9 Al tau( 9) = ( 0.0000000 0.0000000 0.6666667 )
10 Al tau( 10) = ( 0.0000000 0.1666667 0.8333333 )
11 Al tau( 11) = ( 0.1666667 0.0000000 0.8333333 )
12 Al tau( 12) = ( 0.1666667 0.1666667 0.6666667 )
13 Al tau( 13) = ( 0.0000000 0.3333333 0.0000000 )
14 Al tau( 14) = ( 0.0000000 0.5000000 0.1666667 )
15 Al tau( 15) = ( 0.1666667 0.3333333 0.1666667 )
16 Al tau( 16) = ( 0.1666667 0.5000000 0.0000000 )
17 Al tau( 17) = ( 0.0000000 0.3333333 0.3333333 )
18 Al tau( 18) = ( 0.0000000 0.5000000 0.5000000 )
19 Al tau( 19) = ( 0.1666667 0.3333333 0.5000000 )
20 Al tau( 20) = ( 0.1666667 0.5000000 0.3333333 )
21 Al tau( 21) = ( 0.0000000 0.3333333 0.6666667 )
22 Al tau( 22) = ( 0.0000000 0.5000000 0.8333333 )
23 Al tau( 23) = ( 0.1666667 0.3333333 0.8333333 )
24 Al tau( 24) = ( 0.1666667 0.5000000 0.6666667 )
25 Al tau( 25) = ( 0.0000000 0.6666667 0.0000000 )
26 Al tau( 26) = ( 0.0000000 0.8333333 0.1666667 )
27 Al tau( 27) = ( 0.1666667 0.6666667 0.1666667 )
28 Al tau( 28) = ( 0.1666667 0.8333333 0.0000000 )
29 Al tau( 29) = ( 0.0000000 0.6666667 0.3333333 )
30 Al tau( 30) = ( 0.0000000 0.8333333 0.5000000 )
31 Al tau( 31) = ( 0.1666667 0.6666667 0.5000000 )
32 Al tau( 32) = ( 0.1666667 0.8333333 0.3333333 )
33 Al tau( 33) = ( 0.0000000 0.6666667 0.6666667 )
34 Al tau( 34) = ( 0.0000000 0.8333333 0.8333333 )
35 Al tau( 35) = ( 0.1666667 0.6666667 0.8333333 )
36 Al tau( 36) = ( 0.1666667 0.8333333 0.6666667 )
37 Al tau( 37) = ( 0.3333333 0.0000000 0.0000000 )
38 Al tau( 38) = ( 0.3333333 0.1666667 0.1666667 )
39 Al tau( 39) = ( 0.5000000 0.0000000 0.1666667 )
40 Al tau( 40) = ( 0.5000000 0.1666667 0.0000000 )
41 Al tau( 41) = ( 0.3333333 0.0000000 0.3333333 )
42 Al tau( 42) = ( 0.3333333 0.1666667 0.5000000 )
43 Al tau( 43) = ( 0.5000000 0.0000000 0.5000000 )
44 Al tau( 44) = ( 0.5000000 0.1666667 0.3333333 )
45 Al tau( 45) = ( 0.3333333 0.0000000 0.6666667 )
46 Al tau( 46) = ( 0.3333333 0.1666667 0.8333333 )
47 Al tau( 47) = ( 0.5000000 0.0000000 0.8333333 )
48 Al tau( 48) = ( 0.5000000 0.1666667 0.6666667 )
49 Al tau( 49) = ( 0.3333333 0.3333333 0.0000000 )
50 Al tau( 50) = ( 0.3333333 0.5000000 0.1666667 )
51 Al tau( 51) = ( 0.5000000 0.3333333 0.1666667 )
52 Al tau( 52) = ( 0.5000000 0.5000000 0.0000000 )
53 Al tau( 53) = ( 0.3333333 0.3333333 0.3333333 )
54 Al tau( 54) = ( 0.3333333 0.5000000 0.5000000 )
55 Al tau( 55) = ( 0.5000000 0.3333333 0.5000000 )
56 Al tau( 56) = ( 0.5000000 0.5000000 0.3333333 )
57 Al tau( 57) = ( 0.3333333 0.3333333 0.6666667 )
58 Al tau( 58) = ( 0.3333333 0.5000000 0.8333333 )
59 Al tau( 59) = ( 0.5000000 0.3333333 0.8333333 )
60 Al tau( 60) = ( 0.5000000 0.5000000 0.6666667 )
61 Al tau( 61) = ( 0.3333333 0.6666667 0.0000000 )
62 Al tau( 62) = ( 0.3333333 0.8333333 0.1666667 )
63 Al tau( 63) = ( 0.5000000 0.6666667 0.1666667 )
64 Al tau( 64) = ( 0.5000000 0.8333333 0.0000000 )
65 Al tau( 65) = ( 0.3333333 0.6666667 0.3333333 )
66 Al tau( 66) = ( 0.3333333 0.8333333 0.5000000 )
67 Al tau( 67) = ( 0.5000000 0.6666667 0.5000000 )
68 Al tau( 68) = ( 0.5000000 0.8333333 0.3333333 )
69 Al tau( 69) = ( 0.3333333 0.6666667 0.6666667 )
70 Al tau( 70) = ( 0.3333333 0.8333333 0.8333333 )
71 Al tau( 71) = ( 0.5000000 0.6666667 0.8333333 )
72 Al tau( 72) = ( 0.5000000 0.8333333 0.6666667 )
73 Al tau( 73) = ( 0.6666667 0.0000000 0.0000000 )
74 Al tau( 74) = ( 0.6666667 0.1666667 0.1666667 )
75 Al tau( 75) = ( 0.8333333 0.0000000 0.1666667 )
76 Al tau( 76) = ( 0.8333333 0.1666667 0.0000000 )
77 Al tau( 77) = ( 0.6666667 0.0000000 0.3333333 )
78 Al tau( 78) = ( 0.6666667 0.1666667 0.5000000 )
79 Al tau( 79) = ( 0.8333333 0.0000000 0.5000000 )
80 Al tau( 80) = ( 0.8333333 0.1666667 0.3333333 )
81 Al tau( 81) = ( 0.6666667 0.0000000 0.6666667 )
82 Al tau( 82) = ( 0.6666667 0.1666667 0.8333333 )
83 Al tau( 83) = ( 0.8333333 0.0000000 0.8333333 )
84 Al tau( 84) = ( 0.8333333 0.1666667 0.6666667 )
85 Al tau( 85) = ( 0.6666667 0.3333333 0.0000000 )
86 Al tau( 86) = ( 0.6666667 0.5000000 0.1666667 )
87 Al tau( 87) = ( 0.8333333 0.3333333 0.1666667 )
88 Al tau( 88) = ( 0.8333333 0.5000000 0.0000000 )
89 Al tau( 89) = ( 0.6666667 0.3333333 0.3333333 )
90 Al tau( 90) = ( 0.6666667 0.5000000 0.5000000 )
91 Al tau( 91) = ( 0.8333333 0.3333333 0.5000000 )
92 Al tau( 92) = ( 0.8333333 0.5000000 0.3333333 )
93 Al tau( 93) = ( 0.6666667 0.3333333 0.6666667 )
94 Al tau( 94) = ( 0.6666667 0.5000000 0.8333333 )
95 Al tau( 95) = ( 0.8333333 0.3333333 0.8333333 )
96 Al tau( 96) = ( 0.8333333 0.5000000 0.6666667 )
97 Al tau( 97) = ( 0.6666667 0.6666667 0.0000000 )
98 Al tau( 98) = ( 0.6666667 0.8333333 0.1666667 )
99 Al tau( 99) = ( 0.8333333 0.6666667 0.1666667 )
100 Al tau( 100) = ( 0.8333333 0.8333333 0.0000000 )
101 Al tau( 101) = ( 0.6666667 0.6666667 0.3333333 )
102 Al tau( 102) = ( 0.6666667 0.8333333 0.5000000 )
103 Al tau( 103) = ( 0.8333333 0.6666667 0.5000000 )
104 Al tau( 104) = ( 0.8333333 0.8333333 0.3333333 )
105 Al tau( 105) = ( 0.6666667 0.6666667 0.6666667 )
106 Al tau( 106) = ( 0.6666667 0.8333333 0.8333333 )
107 Al tau( 107) = ( 0.8333333 0.6666667 0.8333333 )
108 Al tau( 108) = ( 0.8333333 0.8333333 0.6666667 )
number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.2962963
k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.5925926
k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.5925926
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481
k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.2962963
Dense grid: 759641 G-vectors FFT dimensions: ( 120, 120, 120)
Smooth grid: 268913 G-vectors FFT dimensions: ( 90, 81, 90)
Estimated max dynamical RAM per process > 240.39 MB
Estimated total dynamical RAM > 9.21 GB
Initial potential from superposition of free atoms
starting charge 323.7527, renormalised to 324.0000
Starting wfcs are 432 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 6.0 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.74E-04, avg # of iterations = 7.7
total cpu time spent up to now is 26.0 secs
total energy = -4266.24889226 Ry
estimated scf accuracy < 0.58447985 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-04, avg # of iterations = 1.7
total cpu time spent up to now is 33.0 secs
total energy = -4266.24946974 Ry
estimated scf accuracy < 0.04691344 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.45E-05, avg # of iterations = 8.7
total cpu time spent up to now is 45.1 secs
total energy = -4266.23996693 Ry
estimated scf accuracy < 0.27683603 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.45E-05, avg # of iterations = 5.0
total cpu time spent up to now is 54.2 secs
total energy = -4266.25652493 Ry
estimated scf accuracy < 0.00361865 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-06, avg # of iterations = 7.8
total cpu time spent up to now is 66.3 secs
total energy = -4266.25795079 Ry
estimated scf accuracy < 0.00106437 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.29E-07, avg # of iterations = 4.5
total cpu time spent up to now is 75.2 secs
total energy = -4266.25796676 Ry
estimated scf accuracy < 0.00112478 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.29E-07, avg # of iterations = 3.8
total cpu time spent up to now is 83.4 secs
total energy = -4266.25800113 Ry
estimated scf accuracy < 0.00114145 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.29E-07, avg # of iterations = 1.5
total cpu time spent up to now is 90.4 secs
total energy = -4266.25807050 Ry
estimated scf accuracy < 0.00009890 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.05E-08, avg # of iterations = 5.3
total cpu time spent up to now is 99.2 secs
total energy = -4266.25808293 Ry
estimated scf accuracy < 0.00002053 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.34E-09, avg # of iterations = 8.0
total cpu time spent up to now is 110.3 secs
total energy = -4266.25808534 Ry
estimated scf accuracy < 0.00001885 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.82E-09, avg # of iterations = 2.7
total cpu time spent up to now is 118.0 secs
total energy = -4266.25808664 Ry
estimated scf accuracy < 0.00000270 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.33E-10, avg # of iterations = 4.5
total cpu time spent up to now is 126.8 secs
total energy = -4266.25808696 Ry
estimated scf accuracy < 0.00000132 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.07E-10, avg # of iterations = 2.0
total cpu time spent up to now is 134.2 secs
total energy = -4266.25808707 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-10, avg # of iterations = 5.0
total cpu time spent up to now is 143.0 secs
total energy = -4266.25808712 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 15 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.27E-11, avg # of iterations = 7.2
total cpu time spent up to now is 154.5 secs
total energy = -4266.25808713 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 16 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.27E-11, avg # of iterations = 6.0
total cpu time spent up to now is 165.4 secs
total energy = -4266.25808713 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 17 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 1.27E-11, avg # of iterations = 6.2
total cpu time spent up to now is 174.7 secs
total energy = -4266.25808714 Ry
estimated scf accuracy < 9.8E-09 Ry
iteration # 18 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.03E-12, avg # of iterations = 4.0
total cpu time spent up to now is 183.2 secs
total energy = -4266.25808714 Ry
estimated scf accuracy < 4.9E-09 Ry
iteration # 19 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.52E-12, avg # of iterations = 7.7
total cpu time spent up to now is 193.7 secs
total energy = -4266.25808714 Ry
estimated scf accuracy < 8.4E-09 Ry
iteration # 20 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.52E-12, avg # of iterations = 2.3
total cpu time spent up to now is 201.1 secs
total energy = -4266.25808714 Ry
estimated scf accuracy < 1.4E-09 Ry
iteration # 21 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.26E-13, avg # of iterations = 2.0
total cpu time spent up to now is 208.6 secs
total energy = -4266.25808714 Ry
estimated scf accuracy < 1.2E-09 Ry
iteration # 22 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.84E-13, avg # of iterations = 2.3
total cpu time spent up to now is 216.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 33401 PWs) bands (ev):
-3.2536 -2.2576 -2.2537 -2.2537 -2.2537 -2.2537 -2.2500 -1.2697
-1.2619 -1.2619 -1.2610 -1.2609 -1.2609 -1.2609 -1.2609 -1.2607
-1.2599 -1.2599 -1.2523 -0.2806 -0.2760 -0.2760 -0.2751 -0.2746
-0.2737 -0.2737 -0.2691 0.6979 0.7020 0.7020 0.7021 0.7021
0.7061 1.6599 1.6702 1.6702 1.6738 1.6738 1.6743 1.6743
1.6743 1.6744 1.6744 1.6744 1.6744 1.6744 1.6744 1.6744
1.6744 1.6744 1.6745 1.6745 1.6749 1.6750 1.6784 1.6784
1.6887 2.6277 2.6342 2.6342 2.6385 2.6391 2.6392 2.6395
2.6395 2.6396 2.6396 2.6396 2.6397 2.6397 2.6398 2.6398
2.6398 2.6399 2.6399 2.6402 2.6403 2.6410 2.6452 2.6452
2.6520 4.5421 4.5432 4.5432 4.5460 4.5465 4.5465 4.5465
4.5465 4.5470 4.5497 4.5497 4.5509 4.9308 4.9308 4.9309
5.5069 5.5069 5.5078 5.5112 5.5134 5.5134 5.5137 5.5137
5.5138 5.5138 5.5138 5.5139 5.5139 5.5139 5.5139 5.5139
5.5141 5.5141 5.5143 5.5143 5.5165 5.5200 5.5206 5.5206
5.8457 5.8457 5.8501 5.8501 5.8501 5.8501 5.8501 5.8501
5.8501 5.8503 5.8545 5.8545 6.2394 6.2394 6.2395 6.7657
6.7657 6.7696 6.7707 6.7709 6.7709 6.7709 6.7711 6.7711
6.7722 6.7762 6.7762 7.1827 7.1870 7.1888 7.1888 7.1888
7.1888 7.1888 7.1888 7.1888 7.1889 7.1906 7.1946 8.2183
8.2212 8.2226 8.2226 8.2237 8.2237 8.2237 8.2238 8.2246
8.2246 8.2261 8.2286 8.3314 8.3314 8.3319 8.3334 8.3338
8.3349 8.3354 8.3354 8.6118 8.6118 8.6168 8.6168 8.6171
8.6171 8.6171 8.6173 8.6173 8.6173 8.6224 8.6224 9.5343
9.5366 9.5411
k = 0.0000 0.0000 0.3333 ( 33596 PWs) bands (ev):
-3.1422 -2.8083 -2.1462 -2.1430 -2.1430 -2.1400 -1.8147 -1.8116
-1.8116 -1.8086 -1.4810 -1.1545 -1.1517 -1.1503 -1.1476 -0.8253
-0.8225 -0.8211 -0.8184 -0.4967 -0.4938 -0.4935 -0.4935 -0.4903
0.4824 0.4851 0.4866 0.4868 0.4869 0.4882 0.4890 0.4917
0.8074 0.8104 0.8104 0.8134 1.1319 1.1350 1.1350 1.1380
1.4576 1.4604 1.4618 1.4645 1.7769 1.7792 1.7817 1.7820
1.7821 1.7823 1.7847 1.7871 2.0965 2.0998 2.1017 2.1041
2.1044 2.1045 2.1048 2.1072 2.1097 2.4230 2.4260 2.4260
2.4291 3.0557 3.0589 3.0589 3.0620 3.3747 3.3772 3.3795
3.3799 3.3800 3.3802 3.3825 3.3828 3.3847 3.3860 3.3860
3.3893 3.6608 4.0018 4.0048 4.0060 4.0090 4.3574 4.3596
4.3622 4.3624 4.3625 4.3628 4.3653 4.3674 4.6042 4.6074
4.6074 4.6106 4.6417 4.6428 4.6442 4.6452 4.9941 4.9948
4.9968 4.9972 5.0330 5.0331 5.3392 5.3392 5.5718 5.5744
5.5759 5.5786 5.8847 5.8880 5.8881 5.8913 5.9493 5.9523
5.9525 5.9553 6.2469 6.2480 6.2499 6.2504 6.2566 6.2591
6.2592 6.2625 6.3473 6.3473 6.5662 6.5662 6.6679 6.6680
6.8587 6.8612 6.8638 6.8640 6.8641 6.8643 6.8669 6.8694
7.1413 7.1446 7.1446 7.1474 7.1891 7.1900 7.1920 7.1926
7.4849 7.4881 7.4882 7.4883 7.4884 7.4915 7.6242 7.6260
7.6261 7.6278 7.6999 7.7023 7.7023 7.7027 7.7046 7.8366
7.8367 8.3635 8.3664 8.3691 8.3694 8.3694 8.3697 8.3720
8.3750 8.4085 8.4114 8.4119 8.4146 8.5947 8.5980 8.5980
8.6012 8.7171 8.7197 8.7198 8.7224 8.9580 8.9602 8.9627
9.0252 9.0279
k = 0.0000 0.3333 0.3333 ( 33578 PWs) bands (ev):
-3.0308 -2.6984 -2.6961 -2.3645 -2.0325 -2.0325 -1.7033 -1.7016
-1.7010 -1.6994 -1.3738 -1.3709 -1.3709 -1.3681 -1.0426 -1.0399
-0.3888 -0.3845 -0.3845 -0.3843 -0.3838 -0.3801 -0.0613 -0.0572
-0.0571 -0.0569 -0.0562 -0.0525 0.2699 0.5931 0.5949 0.5959
0.5977 0.9165 0.9182 0.9200 0.9205 0.9213 0.9234 1.2397
1.2419 1.2432 1.2438 1.2442 1.2455 1.2461 1.2492 1.5667
1.5667 2.2024 2.2052 2.2111 2.2134 2.2141 2.2143 2.2164
2.5243 2.5257 2.5320 2.5321 2.5340 2.5347 2.8517 2.8518
2.8546 2.8547 3.1629 3.1647 3.1657 3.1674 3.1698 3.1699
3.4820 3.4829 3.4836 3.4838 3.4903 3.4905 3.4930 3.4935
3.7656 3.7668 3.8009 3.8016 3.8016 3.8032 3.8036 3.8042
4.0809 4.0837 4.1500 4.1500 4.7105 4.7111 4.7118 4.7122
4.7496 4.7506 4.7759 4.7774 4.7780 4.7800 5.0150 5.0167
5.0178 5.0195 5.0941 5.0950 5.0955 5.0961 5.1350 5.3381
5.3390 5.4400 5.4425 5.7153 5.7160 5.7161 5.7168 5.7478
6.0283 6.0285 6.0311 6.0315 6.0418 6.0419 6.2640 6.2662
6.2956 6.2962 6.2963 6.2972 6.3395 6.3403 6.3408 6.3415
6.4540 6.6673 6.6698 6.7662 6.7686 6.9363 6.9741 6.9774
7.2298 7.2314 7.2321 7.2338 7.4628 7.5163 7.5169 7.5178
7.5183 7.5886 7.5918 7.5939 7.5948 7.5966 7.5971 7.8056
7.8068 7.8454 7.8455 7.8483 7.8486 7.8973 7.8998 8.0874
8.0900 8.1126 8.1136 8.2038 8.2041 8.2063 8.4250 8.4270
8.5300 8.5307 8.5312 8.5319 8.7841 8.7846 8.7851 8.7852
8.8041 8.8055 8.8442 8.8471 9.0943 9.0952 9.0956 9.0962
9.1289 9.1311
k = 0.3333 0.3333 0.3333 ( 33608 PWs) bands (ev):
-2.9195 -2.5879 -2.5862 -2.5847 -2.2554 -2.2537 -2.2522 -1.9220
-1.2626 -1.2609 -1.2594 -0.9357 -0.9321 -0.9315 -0.9315 -0.9310
-0.9275 -0.6048 -0.6029 -0.6009 -0.2773 -0.2753 -0.2734 0.0476
0.0512 0.0518 0.0518 0.0523 0.0558 0.3751 0.3778 0.3781
0.3787 0.3790 0.3817 0.7024 0.7044 0.7063 1.3498 1.3518
1.3530 1.3530 1.3541 1.3560 1.6734 1.6753 1.6765 1.6765
1.6777 1.6796 1.9996 2.3092 2.3113 2.3131 2.3187 2.3206
2.3227 2.6289 2.6310 2.6321 2.6322 2.6334 2.6349 2.6401
2.6415 2.6434 2.9509 2.9518 2.9527 2.9574 2.9582 2.9592
3.8707 3.8716 3.8723 3.9031 3.9067 3.9073 3.9073 3.9079
3.9114 3.9379 3.9387 3.9395 4.1842 4.1859 4.1873 4.1873
4.1886 4.1903 4.2131 4.2151 4.2162 4.2162 4.2175 4.2196
4.4996 4.5016 4.5036 4.8445 4.8447 4.8468 4.8468 4.8488
4.8490 4.8860 5.1978 5.1983 5.1994 5.1994 5.2006 5.2010
5.4337 5.4338 5.4352 5.4352 5.4366 5.4366 5.5049 5.5065
5.5082 5.7814 5.7822 5.7838 5.7838 5.7855 5.7862 6.3993
6.4007 6.4023 6.4023 6.4038 6.4053 6.4483 6.4485 6.4498
6.4498 6.4510 6.4514 6.7068 6.7104 6.7110 6.7110 6.7117
6.7154 7.0243 7.0249 7.0255 7.3432 7.3454 7.3476 7.3895
7.3900 7.3905 7.6785 7.6795 7.6805 7.9065 7.9074 7.9083
7.9578 7.9585 7.9596 7.9596 7.9608 7.9614 8.1802 8.1817
8.1827 8.1827 8.1837 8.1852 8.5961 8.5964 8.5968 8.8900
8.8918 8.8934 8.9299 8.9319 8.9332 8.9360 8.9378 8.9384
8.9385 8.9398 8.9408 9.1629 9.1634 9.1654 9.1654 9.1674
9.1679 9.4393
k = 0.0000 0.3333 0.0000 ( 33596 PWs) bands (ev):
-3.1422 -2.8083 -2.1432 -2.1430 -2.1430 -2.1430 -1.8117 -1.8116
-1.8116 -1.8116 -1.4809 -1.1511 -1.1510 -1.1510 -1.1510 -0.8220
-0.8218 -0.8218 -0.8218 -0.4971 -0.4935 -0.4935 -0.4935 -0.4901
0.4813 0.4862 0.4862 0.4868 0.4874 0.4881 0.4881 0.4928
0.8104 0.8104 0.8104 0.8104 1.1350 1.1350 1.1350 1.1350
1.4610 1.4611 1.4611 1.4611 1.7819 1.7820 1.7820 1.7820
1.7820 1.7820 1.7820 1.7820 2.0959 2.1044 2.1044 2.1044
2.1044 2.1044 2.1044 2.1044 2.1056 2.4260 2.4260 2.4260
2.4261 3.0589 3.0589 3.0589 3.0590 3.3776 3.3787 3.3787
3.3799 3.3799 3.3799 3.3799 3.3799 3.3859 3.3870 3.3870
3.3882 3.6608 4.0054 4.0054 4.0054 4.0055 4.3621 4.3621
4.3625 4.3625 4.3625 4.3625 4.3628 4.3628 4.6073 4.6074
4.6074 4.6074 4.6435 4.6435 4.6435 4.6438 4.9957 4.9957
4.9958 4.9959 5.0329 5.0329 5.3391 5.3391 5.5752 5.5752
5.5752 5.5753 5.8880 5.8880 5.8880 5.8881 5.9523 5.9523
5.9523 5.9523 6.2482 6.2482 6.2489 6.2490 6.2591 6.2593
6.2599 6.2599 6.3473 6.3473 6.5662 6.5662 6.6679 6.6680
6.8639 6.8639 6.8640 6.8640 6.8640 6.8641 6.8642 6.8642
7.1444 7.1446 7.1446 7.1446 7.1908 7.1908 7.1908 7.1911
7.4852 7.4852 7.4882 7.4882 7.4913 7.4913 7.6260 7.6261
7.6261 7.6261 7.7023 7.7023 7.7023 7.7023 7.7027 7.8367
7.8367 8.3691 8.3691 8.3694 8.3694 8.3694 8.3694 8.3695
8.3695 8.4114 8.4114 8.4116 8.4116 8.5980 8.5980 8.5980
8.5981 8.7197 8.7198 8.7198 8.7198 8.9600 8.9600 8.9603
9.0277 9.0278
k = 0.3333 0.0000 0.3333 ( 33578 PWs) bands (ev):
-3.0308 -2.6973 -2.6972 -2.3645 -2.0346 -2.0304 -1.7051 -1.7017
-1.7009 -1.6976 -1.3735 -1.3709 -1.3709 -1.3683 -1.0413 -1.0412
-0.3885 -0.3849 -0.3845 -0.3844 -0.3836 -0.3801 -0.0604 -0.0580
-0.0571 -0.0571 -0.0555 -0.0533 0.2698 0.5923 0.5942 0.5966
0.5983 0.9152 0.9184 0.9198 0.9202 0.9211 0.9251 1.2386
1.2424 1.2432 1.2433 1.2445 1.2454 1.2462 1.2500 1.5655
1.5680 2.2039 2.2041 2.2113 2.2119 2.2134 2.2157 2.2164
2.5238 2.5252 2.5317 2.5328 2.5334 2.5360 2.8518 2.8522
2.8543 2.8547 3.1622 3.1640 3.1665 3.1675 3.1683 3.1718
3.4808 3.4812 3.4850 3.4854 3.4903 3.4906 3.4928 3.4932
3.7659 3.7662 3.8006 3.8020 3.8022 3.8024 3.8030 3.8049
4.0823 4.0823 4.1488 4.1513 4.7091 4.7094 4.7134 4.7138
4.7501 4.7502 4.7740 4.7773 4.7782 4.7814 5.0143 5.0159
5.0186 5.0202 5.0936 5.0941 5.0962 5.0967 5.1351 5.3385
5.3385 5.4413 5.4415 5.7134 5.7144 5.7177 5.7187 5.7479
6.0285 6.0287 6.0311 6.0312 6.0404 6.0431 6.2652 6.2653
6.2935 6.2946 6.2980 6.2988 6.3390 6.3394 6.3416 6.3422
6.4539 6.6686 6.6687 6.7673 6.7674 6.9363 6.9758 6.9760
7.2278 7.2313 7.2323 7.2356 7.4627 7.5158 7.5162 7.5185
7.5188 7.5908 7.5909 7.5930 7.5950 7.5957 7.5977 7.8062
7.8063 7.8453 7.8457 7.8482 7.8486 7.8985 7.8987 8.0886
8.0888 8.1131 8.1131 8.2011 8.2048 8.2083 8.4259 8.4260
8.5289 8.5301 8.5318 8.5329 8.7825 8.7834 8.7864 8.7872
8.8046 8.8046 8.8456 8.8457 9.0934 9.0944 9.0964 9.0973
9.0978 9.1298
the Fermi energy is 7.8286 ev
! total energy = -4266.25808714 Ry
total all-electron energy = -52449.678348 Ry
estimated scf accuracy < 4.0E-10 Ry
smearing contrib. (-TS) = -0.00296242 Ry
internal energy E=F+TS = -4266.25512471 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 340.14474466 Ry
hartree contribution = 0.64643644 Ry
xc contribution = -279.43353926 Ry
ewald contribution = -582.28713404 Ry
one-center paw contrib. = -3745.32563253 Ry
convergence has been achieved in 22 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00095360 0.00088569
atom 2 type 1 force = 0.00000000 -0.00704738 0.00000000
atom 3 type 1 force = -0.00088569 0.00095360 0.00000000
atom 4 type 1 force = -0.00001057 -0.00020658 0.00001057
atom 5 type 1 force = 0.00000000 0.00095360 -0.00088569
atom 6 type 1 force = 0.00000000 -0.00004437 -0.00000213
atom 7 type 1 force = -0.00001565 -0.00000066 0.00004244
atom 8 type 1 force = -0.00001057 -0.00020658 -0.00001057
atom 9 type 1 force = 0.00000000 -0.00000492 0.00000000
atom 10 type 1 force = 0.00000000 -0.00004437 0.00000213
atom 11 type 1 force = -0.00001565 -0.00000066 -0.00004244
atom 12 type 1 force = 0.00000000 -0.00001859 0.00000000
atom 13 type 1 force = 0.00000000 0.00105043 -0.00101836
atom 14 type 1 force = 0.00000000 0.00015844 0.00000000
atom 15 type 1 force = 0.00101836 0.00105043 0.00000000
atom 16 type 1 force = -0.00004258 -0.00006059 0.00004258
atom 17 type 1 force = 0.00000000 0.00105043 0.00101836
atom 18 type 1 force = 0.00000000 0.00005563 0.00001653
atom 19 type 1 force = 0.00001572 -0.00000146 -0.00004165
atom 20 type 1 force = -0.00004258 -0.00006059 -0.00004258
atom 21 type 1 force = 0.00000000 -0.00000644 0.00000000
atom 22 type 1 force = 0.00000000 0.00005563 -0.00001653
atom 23 type 1 force = 0.00001572 -0.00000146 0.00004165
atom 24 type 1 force = 0.00001758 0.00002411 0.00000000
atom 25 type 1 force = 0.00000000 0.00000854 -0.00000064
atom 26 type 1 force = 0.00000000 0.00015577 0.00000000
atom 27 type 1 force = 0.00000064 0.00000854 0.00000000
atom 28 type 1 force = 0.00004136 -0.00006415 -0.00004136
atom 29 type 1 force = 0.00000000 0.00000854 0.00000064
atom 30 type 1 force = 0.00000000 0.00005549 -0.00001753
atom 31 type 1 force = -0.00000101 -0.00001584 0.00000002
atom 32 type 1 force = 0.00004136 -0.00006415 0.00004136
atom 33 type 1 force = 0.00000000 -0.00007140 0.00000000
atom 34 type 1 force = 0.00000000 0.00005549 0.00001753
atom 35 type 1 force = -0.00000101 -0.00001584 -0.00000002
atom 36 type 1 force = -0.00001703 0.00002306 0.00000000
atom 37 type 1 force = 0.00004244 -0.00000066 0.00001565
atom 38 type 1 force = -0.00000213 -0.00004437 0.00000000
atom 39 type 1 force = 0.00000000 -0.00000492 0.00000000
atom 40 type 1 force = 0.00000000 -0.00001859 -0.00000000
atom 41 type 1 force = 0.00004244 -0.00000066 -0.00001565
atom 42 type 1 force = -0.00000041 0.00000279 -0.00000041
atom 43 type 1 force = 0.00000000 0.00001867 -0.00001741
atom 44 type 1 force = 0.00000000 -0.00001859 0.00000000
atom 45 type 1 force = -0.00001741 0.00001867 -0.00000000
atom 46 type 1 force = -0.00000041 0.00000279 0.00000041
atom 47 type 1 force = -0.00000000 0.00001867 0.00001741
atom 48 type 1 force = 0.00000000 -0.00004662 0.00000000
atom 49 type 1 force = -0.00004165 -0.00000146 -0.00001572
atom 50 type 1 force = 0.00001653 0.00005563 0.00000000
atom 51 type 1 force = 0.00000000 -0.00000644 0.00000000
atom 52 type 1 force = 0.00000000 0.00002411 -0.00001758
atom 53 type 1 force = -0.00004165 -0.00000146 0.00001572
atom 54 type 1 force = -0.00002228 -0.00002666 -0.00002228
atom 55 type 1 force = 0.00000000 0.00001880 0.00001728
atom 56 type 1 force = 0.00000000 0.00002411 0.00001758
atom 57 type 1 force = 0.00001728 0.00001880 0.00000000
atom 58 type 1 force = -0.00002228 -0.00002666 0.00002228
atom 59 type 1 force = 0.00000000 0.00001880 -0.00001728
atom 60 type 1 force = 0.00000000 0.00001182 0.00000000
atom 61 type 1 force = 0.00000002 -0.00001584 0.00000101
atom 62 type 1 force = -0.00001753 0.00005549 0.00000000
atom 63 type 1 force = 0.00000000 -0.00007140 0.00000000
atom 64 type 1 force = 0.00000000 0.00002306 0.00001703
atom 65 type 1 force = 0.00000002 -0.00001584 -0.00000101
atom 66 type 1 force = 0.00002268 -0.00002640 0.00002268
atom 67 type 1 force = 0.00000000 0.00000169 0.00000001
atom 68 type 1 force = 0.00000000 0.00002306 -0.00001703
atom 69 type 1 force = 0.00000001 0.00000169 0.00000000
atom 70 type 1 force = 0.00002268 -0.00002640 -0.00002268
atom 71 type 1 force = 0.00000000 0.00000169 -0.00000001
atom 72 type 1 force = 0.00000000 0.00001523 0.00000000
atom 73 type 1 force = -0.00004244 -0.00000066 0.00001565
atom 74 type 1 force = 0.00000213 -0.00004437 0.00000000
atom 75 type 1 force = 0.00088569 0.00095360 0.00000000
atom 76 type 1 force = 0.00001057 -0.00020658 0.00001057
atom 77 type 1 force = -0.00004244 -0.00000066 -0.00001565
atom 78 type 1 force = 0.00000041 0.00000279 -0.00000041
atom 79 type 1 force = 0.00001565 -0.00000066 0.00004244
atom 80 type 1 force = 0.00001057 -0.00020658 -0.00001057
atom 81 type 1 force = 0.00001741 0.00001867 0.00000000
atom 82 type 1 force = 0.00000041 0.00000279 0.00000041
atom 83 type 1 force = 0.00001565 -0.00000066 -0.00004244
atom 84 type 1 force = -0.00000000 -0.00001859 0.00000000
atom 85 type 1 force = 0.00004165 -0.00000146 -0.00001572
atom 86 type 1 force = -0.00001653 0.00005563 0.00000000
atom 87 type 1 force = -0.00101836 0.00105043 0.00000000
atom 88 type 1 force = 0.00004258 -0.00006059 0.00004258
atom 89 type 1 force = 0.00004165 -0.00000146 0.00001572
atom 90 type 1 force = 0.00002228 -0.00002666 -0.00002228
atom 91 type 1 force = -0.00001572 -0.00000146 -0.00004165
atom 92 type 1 force = 0.00004258 -0.00006059 -0.00004258
atom 93 type 1 force = -0.00001728 0.00001880 0.00000000
atom 94 type 1 force = 0.00002228 -0.00002666 0.00002228
atom 95 type 1 force = -0.00001572 -0.00000146 0.00004165
atom 96 type 1 force = -0.00001758 0.00002411 0.00000000
atom 97 type 1 force = -0.00000002 -0.00001584 0.00000101
atom 98 type 1 force = 0.00001753 0.00005549 0.00000000
atom 99 type 1 force = -0.00000064 0.00000854 0.00000000
atom 100 type 1 force = -0.00004136 -0.00006415 -0.00004136
atom 101 type 1 force = -0.00000002 -0.00001584 -0.00000101
atom 102 type 1 force = -0.00002268 -0.00002640 0.00002268
atom 103 type 1 force = 0.00000101 -0.00001584 0.00000002
atom 104 type 1 force = -0.00004136 -0.00006415 0.00004136
atom 105 type 1 force = -0.00000001 0.00000169 0.00000000
atom 106 type 1 force = -0.00002268 -0.00002640 -0.00002268
atom 107 type 1 force = 0.00000101 -0.00001584 -0.00000002
atom 108 type 1 force = 0.00001703 0.00002306 0.00000000
Total force = 0.008087 Total SCF correction = 0.000031
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -5.07
-0.00003446 0.00000000 0.00000000 -5.07 0.00 0.00
0.00000000 -0.00003442 0.00000000 0.00 -5.06 0.00
0.00000000 0.00000000 -0.00003446 0.00 0.00 -5.07
Writing all to output data dir ./tmp/al108_paw.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 5.55s CPU 5.83s WALL ( 1 calls)
electrons : 209.48s CPU 210.10s WALL ( 1 calls)
forces : 2.04s CPU 2.12s WALL ( 1 calls)
stress : 3.94s CPU 4.07s WALL ( 1 calls)
Called by init_run:
wfcinit : 4.49s CPU 4.66s WALL ( 1 calls)
potinit : 0.41s CPU 0.50s WALL ( 1 calls)
hinit0 : 0.06s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 174.39s CPU 173.62s WALL ( 23 calls)
sum_band : 21.92s CPU 23.05s WALL ( 23 calls)
v_of_rho : 1.84s CPU 1.95s WALL ( 23 calls)
newd : 2.25s CPU 2.29s WALL ( 23 calls)
PAW_pot : 8.73s CPU 8.88s WALL ( 23 calls)
mix_rho : 0.52s CPU 0.54s WALL ( 23 calls)
Called by c_bands:
init_us_2 : 6.58s CPU 6.73s WALL ( 147 calls)
cegterg : 148.93s CPU 148.02s WALL ( 69 calls)
Called by *egterg:
cdiaghg : 15.24s CPU 8.78s WALL ( 369 calls)
h_psi : 80.73s CPU 85.61s WALL ( 375 calls)
s_psi : 32.84s CPU 33.11s WALL ( 375 calls)
g_psi : 0.25s CPU 0.26s WALL ( 303 calls)
Called by h_psi:
h_psi:calbec : 30.47s CPU 31.30s WALL ( 375 calls)
vloc_psi : 18.08s CPU 21.86s WALL ( 375 calls)
add_vuspsi : 31.47s CPU 31.71s WALL ( 375 calls)
General routines
calbec : 42.29s CPU 43.45s WALL ( 450 calls)
fft : 0.71s CPU 0.84s WALL ( 323 calls)
ffts : 0.04s CPU 0.04s WALL ( 46 calls)
interpolate : 0.10s CPU 0.12s WALL ( 23 calls)
Parallel routines
PWSCF : 3m41.43s CPU 3m42.81s WALL
This run was terminated on: 5:41:32 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Al PAW 256 — Al PAW 크기 계열
입력 파일 al256_paw.in
&control calculation='scf', prefix='al256_paw', outdir='./tmp', pseudo_dir='../pseudo' tprnfor=.true., tstress=.true. / &system ibrav=0, nat=256, ntyp=1 ecutwfc=30, ecutrho=240, occupations='smearing', smearing='mv', degauss=0.02 / &electrons conv_thr=1d-9 / ATOMIC_SPECIES Al 26.98 Al.pbe-n-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS angstrom 16.2 0 0 0 16.2 0 0 0 16.2 ATOMIC_POSITIONS crystal Al 0.00000000 0.00000000 0.00000000 Al 0.00000000 0.12750000 0.12500000 Al 0.12500000 0.00000000 0.12500000 Al 0.12500000 0.12500000 0.00000000 Al 0.00000000 0.00000000 0.25000000 Al 0.00000000 0.12500000 0.37500000 Al 0.12500000 0.00000000 0.37500000 Al 0.12500000 0.12500000 0.25000000 Al 0.00000000 0.00000000 0.50000000 Al 0.00000000 0.12500000 0.62500000 Al 0.12500000 0.00000000 0.62500000 Al 0.12500000 0.12500000 0.50000000 Al 0.00000000 0.00000000 0.75000000 Al 0.00000000 0.12500000 0.87500000 Al 0.12500000 0.00000000 0.87500000 Al 0.12500000 0.12500000 0.75000000 Al 0.00000000 0.25000000 0.00000000 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0.62500000 0.87500000 0.25000000 Al 0.50000000 0.75000000 0.50000000 Al 0.50000000 0.87500000 0.62500000 Al 0.62500000 0.75000000 0.62500000 Al 0.62500000 0.87500000 0.50000000 Al 0.50000000 0.75000000 0.75000000 Al 0.50000000 0.87500000 0.87500000 Al 0.62500000 0.75000000 0.87500000 Al 0.62500000 0.87500000 0.75000000 Al 0.75000000 0.00000000 0.00000000 Al 0.75000000 0.12500000 0.12500000 Al 0.87500000 0.00000000 0.12500000 Al 0.87500000 0.12500000 0.00000000 Al 0.75000000 0.00000000 0.25000000 Al 0.75000000 0.12500000 0.37500000 Al 0.87500000 0.00000000 0.37500000 Al 0.87500000 0.12500000 0.25000000 Al 0.75000000 0.00000000 0.50000000 Al 0.75000000 0.12500000 0.62500000 Al 0.87500000 0.00000000 0.62500000 Al 0.87500000 0.12500000 0.50000000 Al 0.75000000 0.00000000 0.75000000 Al 0.75000000 0.12500000 0.87500000 Al 0.87500000 0.00000000 0.87500000 Al 0.87500000 0.12500000 0.75000000 Al 0.75000000 0.25000000 0.00000000 Al 0.75000000 0.37500000 0.12500000 Al 0.87500000 0.25000000 0.12500000 Al 0.87500000 0.37500000 0.00000000 Al 0.75000000 0.25000000 0.25000000 Al 0.75000000 0.37500000 0.37500000 Al 0.87500000 0.25000000 0.37500000 Al 0.87500000 0.37500000 0.25000000 Al 0.75000000 0.25000000 0.50000000 Al 0.75000000 0.37500000 0.62500000 Al 0.87500000 0.25000000 0.62500000 Al 0.87500000 0.37500000 0.50000000 Al 0.75000000 0.25000000 0.75000000 Al 0.75000000 0.37500000 0.87500000 Al 0.87500000 0.25000000 0.87500000 Al 0.87500000 0.37500000 0.75000000 Al 0.75000000 0.50000000 0.00000000 Al 0.75000000 0.62500000 0.12500000 Al 0.87500000 0.50000000 0.12500000 Al 0.87500000 0.62500000 0.00000000 Al 0.75000000 0.50000000 0.25000000 Al 0.75000000 0.62500000 0.37500000 Al 0.87500000 0.50000000 0.37500000 Al 0.87500000 0.62500000 0.25000000 Al 0.75000000 0.50000000 0.50000000 Al 0.75000000 0.62500000 0.62500000 Al 0.87500000 0.50000000 0.62500000 Al 0.87500000 0.62500000 0.50000000 Al 0.75000000 0.50000000 0.75000000 Al 0.75000000 0.62500000 0.87500000 Al 0.87500000 0.50000000 0.87500000 Al 0.87500000 0.62500000 0.75000000 Al 0.75000000 0.75000000 0.00000000 Al 0.75000000 0.87500000 0.12500000 Al 0.87500000 0.75000000 0.12500000 Al 0.87500000 0.87500000 0.00000000 Al 0.75000000 0.75000000 0.25000000 Al 0.75000000 0.87500000 0.37500000 Al 0.87500000 0.75000000 0.37500000 Al 0.87500000 0.87500000 0.25000000 Al 0.75000000 0.75000000 0.50000000 Al 0.75000000 0.87500000 0.62500000 Al 0.87500000 0.75000000 0.62500000 Al 0.87500000 0.87500000 0.50000000 Al 0.75000000 0.75000000 0.75000000 Al 0.75000000 0.87500000 0.87500000 Al 0.87500000 0.75000000 0.87500000 Al 0.87500000 0.87500000 0.75000000 K_POINTS automatic 2 2 2 0 0 0
원본 QE 7.6 출력 — E = -10112.79414092 Ry · SCF 42회 · 5460.0 s · |F|max 0.007206
Program PWSCF v.7.6 starts on 19Oct2026 at 23: 2:36
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
148906 MiB available memory on the printing compute node when the environment starts
Reading input from al256_paw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 8
R & G space division: proc/nbgrp/npool/nimage = 5
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 3581 1793 477 360363 127343 17531
Max 3581 1795 477 360363 127343 17531
Sum 17905 8969 2385 1801815 636715 87655
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 30.6136 a.u.
unit-cell volume = 28690.7331 (a.u.)^3
number of atoms/cell = 256
number of atomic types = 1
number of electrons = 768.00
number of Kohn-Sham states= 461
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 30.613563 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Al read from file:
/home/mino/fq/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 502b6b27b9c6270cab5dd1084b96fa6d
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1135 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
4 Sym. Ops. (no inversion) found ( 2 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.0000000 0.1275000 0.1250000 )
3 Al tau( 3) = ( 0.1250000 0.0000000 0.1250000 )
4 Al tau( 4) = ( 0.1250000 0.1250000 0.0000000 )
5 Al tau( 5) = ( 0.0000000 0.0000000 0.2500000 )
6 Al tau( 6) = ( 0.0000000 0.1250000 0.3750000 )
7 Al tau( 7) = ( 0.1250000 0.0000000 0.3750000 )
8 Al tau( 8) = ( 0.1250000 0.1250000 0.2500000 )
9 Al tau( 9) = ( 0.0000000 0.0000000 0.5000000 )
10 Al tau( 10) = ( 0.0000000 0.1250000 0.6250000 )
11 Al tau( 11) = ( 0.1250000 0.0000000 0.6250000 )
12 Al tau( 12) = ( 0.1250000 0.1250000 0.5000000 )
13 Al tau( 13) = ( 0.0000000 0.0000000 0.7500000 )
14 Al tau( 14) = ( 0.0000000 0.1250000 0.8750000 )
15 Al tau( 15) = ( 0.1250000 0.0000000 0.8750000 )
16 Al tau( 16) = ( 0.1250000 0.1250000 0.7500000 )
17 Al tau( 17) = ( 0.0000000 0.2500000 0.0000000 )
18 Al tau( 18) = ( 0.0000000 0.3750000 0.1250000 )
19 Al tau( 19) = ( 0.1250000 0.2500000 0.1250000 )
20 Al tau( 20) = ( 0.1250000 0.3750000 0.0000000 )
21 Al tau( 21) = ( 0.0000000 0.2500000 0.2500000 )
22 Al tau( 22) = ( 0.0000000 0.3750000 0.3750000 )
23 Al tau( 23) = ( 0.1250000 0.2500000 0.3750000 )
24 Al tau( 24) = ( 0.1250000 0.3750000 0.2500000 )
25 Al tau( 25) = ( 0.0000000 0.2500000 0.5000000 )
26 Al tau( 26) = ( 0.0000000 0.3750000 0.6250000 )
27 Al tau( 27) = ( 0.1250000 0.2500000 0.6250000 )
28 Al tau( 28) = ( 0.1250000 0.3750000 0.5000000 )
29 Al tau( 29) = ( 0.0000000 0.2500000 0.7500000 )
30 Al tau( 30) = ( 0.0000000 0.3750000 0.8750000 )
31 Al tau( 31) = ( 0.1250000 0.2500000 0.8750000 )
32 Al tau( 32) = ( 0.1250000 0.3750000 0.7500000 )
33 Al tau( 33) = ( 0.0000000 0.5000000 0.0000000 )
34 Al tau( 34) = ( 0.0000000 0.6250000 0.1250000 )
35 Al tau( 35) = ( 0.1250000 0.5000000 0.1250000 )
36 Al tau( 36) = ( 0.1250000 0.6250000 0.0000000 )
37 Al tau( 37) = ( 0.0000000 0.5000000 0.2500000 )
38 Al tau( 38) = ( 0.0000000 0.6250000 0.3750000 )
39 Al tau( 39) = ( 0.1250000 0.5000000 0.3750000 )
40 Al tau( 40) = ( 0.1250000 0.6250000 0.2500000 )
41 Al tau( 41) = ( 0.0000000 0.5000000 0.5000000 )
42 Al tau( 42) = ( 0.0000000 0.6250000 0.6250000 )
43 Al tau( 43) = ( 0.1250000 0.5000000 0.6250000 )
44 Al tau( 44) = ( 0.1250000 0.6250000 0.5000000 )
45 Al tau( 45) = ( 0.0000000 0.5000000 0.7500000 )
46 Al tau( 46) = ( 0.0000000 0.6250000 0.8750000 )
47 Al tau( 47) = ( 0.1250000 0.5000000 0.8750000 )
48 Al tau( 48) = ( 0.1250000 0.6250000 0.7500000 )
49 Al tau( 49) = ( 0.0000000 0.7500000 0.0000000 )
50 Al tau( 50) = ( 0.0000000 0.8750000 0.1250000 )
51 Al tau( 51) = ( 0.1250000 0.7500000 0.1250000 )
52 Al tau( 52) = ( 0.1250000 0.8750000 0.0000000 )
53 Al tau( 53) = ( 0.0000000 0.7500000 0.2500000 )
54 Al tau( 54) = ( 0.0000000 0.8750000 0.3750000 )
55 Al tau( 55) = ( 0.1250000 0.7500000 0.3750000 )
56 Al tau( 56) = ( 0.1250000 0.8750000 0.2500000 )
57 Al tau( 57) = ( 0.0000000 0.7500000 0.5000000 )
58 Al tau( 58) = ( 0.0000000 0.8750000 0.6250000 )
59 Al tau( 59) = ( 0.1250000 0.7500000 0.6250000 )
60 Al tau( 60) = ( 0.1250000 0.8750000 0.5000000 )
61 Al tau( 61) = ( 0.0000000 0.7500000 0.7500000 )
62 Al tau( 62) = ( 0.0000000 0.8750000 0.8750000 )
63 Al tau( 63) = ( 0.1250000 0.7500000 0.8750000 )
64 Al tau( 64) = ( 0.1250000 0.8750000 0.7500000 )
65 Al tau( 65) = ( 0.2500000 0.0000000 0.0000000 )
66 Al tau( 66) = ( 0.2500000 0.1250000 0.1250000 )
67 Al tau( 67) = ( 0.3750000 0.0000000 0.1250000 )
68 Al tau( 68) = ( 0.3750000 0.1250000 0.0000000 )
69 Al tau( 69) = ( 0.2500000 0.0000000 0.2500000 )
70 Al tau( 70) = ( 0.2500000 0.1250000 0.3750000 )
71 Al tau( 71) = ( 0.3750000 0.0000000 0.3750000 )
72 Al tau( 72) = ( 0.3750000 0.1250000 0.2500000 )
73 Al tau( 73) = ( 0.2500000 0.0000000 0.5000000 )
74 Al tau( 74) = ( 0.2500000 0.1250000 0.6250000 )
75 Al tau( 75) = ( 0.3750000 0.0000000 0.6250000 )
76 Al tau( 76) = ( 0.3750000 0.1250000 0.5000000 )
77 Al tau( 77) = ( 0.2500000 0.0000000 0.7500000 )
78 Al tau( 78) = ( 0.2500000 0.1250000 0.8750000 )
79 Al tau( 79) = ( 0.3750000 0.0000000 0.8750000 )
80 Al tau( 80) = ( 0.3750000 0.1250000 0.7500000 )
81 Al tau( 81) = ( 0.2500000 0.2500000 0.0000000 )
82 Al tau( 82) = ( 0.2500000 0.3750000 0.1250000 )
83 Al tau( 83) = ( 0.3750000 0.2500000 0.1250000 )
84 Al tau( 84) = ( 0.3750000 0.3750000 0.0000000 )
85 Al tau( 85) = ( 0.2500000 0.2500000 0.2500000 )
86 Al tau( 86) = ( 0.2500000 0.3750000 0.3750000 )
87 Al tau( 87) = ( 0.3750000 0.2500000 0.3750000 )
88 Al tau( 88) = ( 0.3750000 0.3750000 0.2500000 )
89 Al tau( 89) = ( 0.2500000 0.2500000 0.5000000 )
90 Al tau( 90) = ( 0.2500000 0.3750000 0.6250000 )
91 Al tau( 91) = ( 0.3750000 0.2500000 0.6250000 )
92 Al tau( 92) = ( 0.3750000 0.3750000 0.5000000 )
93 Al tau( 93) = ( 0.2500000 0.2500000 0.7500000 )
94 Al tau( 94) = ( 0.2500000 0.3750000 0.8750000 )
95 Al tau( 95) = ( 0.3750000 0.2500000 0.8750000 )
96 Al tau( 96) = ( 0.3750000 0.3750000 0.7500000 )
97 Al tau( 97) = ( 0.2500000 0.5000000 0.0000000 )
98 Al tau( 98) = ( 0.2500000 0.6250000 0.1250000 )
99 Al tau( 99) = ( 0.3750000 0.5000000 0.1250000 )
100 Al tau( 100) = ( 0.3750000 0.6250000 0.0000000 )
101 Al tau( 101) = ( 0.2500000 0.5000000 0.2500000 )
102 Al tau( 102) = ( 0.2500000 0.6250000 0.3750000 )
103 Al tau( 103) = ( 0.3750000 0.5000000 0.3750000 )
104 Al tau( 104) = ( 0.3750000 0.6250000 0.2500000 )
105 Al tau( 105) = ( 0.2500000 0.5000000 0.5000000 )
106 Al tau( 106) = ( 0.2500000 0.6250000 0.6250000 )
107 Al tau( 107) = ( 0.3750000 0.5000000 0.6250000 )
108 Al tau( 108) = ( 0.3750000 0.6250000 0.5000000 )
109 Al tau( 109) = ( 0.2500000 0.5000000 0.7500000 )
110 Al tau( 110) = ( 0.2500000 0.6250000 0.8750000 )
111 Al tau( 111) = ( 0.3750000 0.5000000 0.8750000 )
112 Al tau( 112) = ( 0.3750000 0.6250000 0.7500000 )
113 Al tau( 113) = ( 0.2500000 0.7500000 0.0000000 )
114 Al tau( 114) = ( 0.2500000 0.8750000 0.1250000 )
115 Al tau( 115) = ( 0.3750000 0.7500000 0.1250000 )
116 Al tau( 116) = ( 0.3750000 0.8750000 0.0000000 )
117 Al tau( 117) = ( 0.2500000 0.7500000 0.2500000 )
118 Al tau( 118) = ( 0.2500000 0.8750000 0.3750000 )
119 Al tau( 119) = ( 0.3750000 0.7500000 0.3750000 )
120 Al tau( 120) = ( 0.3750000 0.8750000 0.2500000 )
121 Al tau( 121) = ( 0.2500000 0.7500000 0.5000000 )
122 Al tau( 122) = ( 0.2500000 0.8750000 0.6250000 )
123 Al tau( 123) = ( 0.3750000 0.7500000 0.6250000 )
124 Al tau( 124) = ( 0.3750000 0.8750000 0.5000000 )
125 Al tau( 125) = ( 0.2500000 0.7500000 0.7500000 )
126 Al tau( 126) = ( 0.2500000 0.8750000 0.8750000 )
127 Al tau( 127) = ( 0.3750000 0.7500000 0.8750000 )
128 Al tau( 128) = ( 0.3750000 0.8750000 0.7500000 )
129 Al tau( 129) = ( 0.5000000 0.0000000 0.0000000 )
130 Al tau( 130) = ( 0.5000000 0.1250000 0.1250000 )
131 Al tau( 131) = ( 0.6250000 0.0000000 0.1250000 )
132 Al tau( 132) = ( 0.6250000 0.1250000 0.0000000 )
133 Al tau( 133) = ( 0.5000000 0.0000000 0.2500000 )
134 Al tau( 134) = ( 0.5000000 0.1250000 0.3750000 )
135 Al tau( 135) = ( 0.6250000 0.0000000 0.3750000 )
136 Al tau( 136) = ( 0.6250000 0.1250000 0.2500000 )
137 Al tau( 137) = ( 0.5000000 0.0000000 0.5000000 )
138 Al tau( 138) = ( 0.5000000 0.1250000 0.6250000 )
139 Al tau( 139) = ( 0.6250000 0.0000000 0.6250000 )
140 Al tau( 140) = ( 0.6250000 0.1250000 0.5000000 )
141 Al tau( 141) = ( 0.5000000 0.0000000 0.7500000 )
142 Al tau( 142) = ( 0.5000000 0.1250000 0.8750000 )
143 Al tau( 143) = ( 0.6250000 0.0000000 0.8750000 )
144 Al tau( 144) = ( 0.6250000 0.1250000 0.7500000 )
145 Al tau( 145) = ( 0.5000000 0.2500000 0.0000000 )
146 Al tau( 146) = ( 0.5000000 0.3750000 0.1250000 )
147 Al tau( 147) = ( 0.6250000 0.2500000 0.1250000 )
148 Al tau( 148) = ( 0.6250000 0.3750000 0.0000000 )
149 Al tau( 149) = ( 0.5000000 0.2500000 0.2500000 )
150 Al tau( 150) = ( 0.5000000 0.3750000 0.3750000 )
151 Al tau( 151) = ( 0.6250000 0.2500000 0.3750000 )
152 Al tau( 152) = ( 0.6250000 0.3750000 0.2500000 )
153 Al tau( 153) = ( 0.5000000 0.2500000 0.5000000 )
154 Al tau( 154) = ( 0.5000000 0.3750000 0.6250000 )
155 Al tau( 155) = ( 0.6250000 0.2500000 0.6250000 )
156 Al tau( 156) = ( 0.6250000 0.3750000 0.5000000 )
157 Al tau( 157) = ( 0.5000000 0.2500000 0.7500000 )
158 Al tau( 158) = ( 0.5000000 0.3750000 0.8750000 )
159 Al tau( 159) = ( 0.6250000 0.2500000 0.8750000 )
160 Al tau( 160) = ( 0.6250000 0.3750000 0.7500000 )
161 Al tau( 161) = ( 0.5000000 0.5000000 0.0000000 )
162 Al tau( 162) = ( 0.5000000 0.6250000 0.1250000 )
163 Al tau( 163) = ( 0.6250000 0.5000000 0.1250000 )
164 Al tau( 164) = ( 0.6250000 0.6250000 0.0000000 )
165 Al tau( 165) = ( 0.5000000 0.5000000 0.2500000 )
166 Al tau( 166) = ( 0.5000000 0.6250000 0.3750000 )
167 Al tau( 167) = ( 0.6250000 0.5000000 0.3750000 )
168 Al tau( 168) = ( 0.6250000 0.6250000 0.2500000 )
169 Al tau( 169) = ( 0.5000000 0.5000000 0.5000000 )
170 Al tau( 170) = ( 0.5000000 0.6250000 0.6250000 )
171 Al tau( 171) = ( 0.6250000 0.5000000 0.6250000 )
172 Al tau( 172) = ( 0.6250000 0.6250000 0.5000000 )
173 Al tau( 173) = ( 0.5000000 0.5000000 0.7500000 )
174 Al tau( 174) = ( 0.5000000 0.6250000 0.8750000 )
175 Al tau( 175) = ( 0.6250000 0.5000000 0.8750000 )
176 Al tau( 176) = ( 0.6250000 0.6250000 0.7500000 )
177 Al tau( 177) = ( 0.5000000 0.7500000 0.0000000 )
178 Al tau( 178) = ( 0.5000000 0.8750000 0.1250000 )
179 Al tau( 179) = ( 0.6250000 0.7500000 0.1250000 )
180 Al tau( 180) = ( 0.6250000 0.8750000 0.0000000 )
181 Al tau( 181) = ( 0.5000000 0.7500000 0.2500000 )
182 Al tau( 182) = ( 0.5000000 0.8750000 0.3750000 )
183 Al tau( 183) = ( 0.6250000 0.7500000 0.3750000 )
184 Al tau( 184) = ( 0.6250000 0.8750000 0.2500000 )
185 Al tau( 185) = ( 0.5000000 0.7500000 0.5000000 )
186 Al tau( 186) = ( 0.5000000 0.8750000 0.6250000 )
187 Al tau( 187) = ( 0.6250000 0.7500000 0.6250000 )
188 Al tau( 188) = ( 0.6250000 0.8750000 0.5000000 )
189 Al tau( 189) = ( 0.5000000 0.7500000 0.7500000 )
190 Al tau( 190) = ( 0.5000000 0.8750000 0.8750000 )
191 Al tau( 191) = ( 0.6250000 0.7500000 0.8750000 )
192 Al tau( 192) = ( 0.6250000 0.8750000 0.7500000 )
193 Al tau( 193) = ( 0.7500000 0.0000000 0.0000000 )
194 Al tau( 194) = ( 0.7500000 0.1250000 0.1250000 )
195 Al tau( 195) = ( 0.8750000 0.0000000 0.1250000 )
196 Al tau( 196) = ( 0.8750000 0.1250000 0.0000000 )
197 Al tau( 197) = ( 0.7500000 0.0000000 0.2500000 )
198 Al tau( 198) = ( 0.7500000 0.1250000 0.3750000 )
199 Al tau( 199) = ( 0.8750000 0.0000000 0.3750000 )
200 Al tau( 200) = ( 0.8750000 0.1250000 0.2500000 )
201 Al tau( 201) = ( 0.7500000 0.0000000 0.5000000 )
202 Al tau( 202) = ( 0.7500000 0.1250000 0.6250000 )
203 Al tau( 203) = ( 0.8750000 0.0000000 0.6250000 )
204 Al tau( 204) = ( 0.8750000 0.1250000 0.5000000 )
205 Al tau( 205) = ( 0.7500000 0.0000000 0.7500000 )
206 Al tau( 206) = ( 0.7500000 0.1250000 0.8750000 )
207 Al tau( 207) = ( 0.8750000 0.0000000 0.8750000 )
208 Al tau( 208) = ( 0.8750000 0.1250000 0.7500000 )
209 Al tau( 209) = ( 0.7500000 0.2500000 0.0000000 )
210 Al tau( 210) = ( 0.7500000 0.3750000 0.1250000 )
211 Al tau( 211) = ( 0.8750000 0.2500000 0.1250000 )
212 Al tau( 212) = ( 0.8750000 0.3750000 0.0000000 )
213 Al tau( 213) = ( 0.7500000 0.2500000 0.2500000 )
214 Al tau( 214) = ( 0.7500000 0.3750000 0.3750000 )
215 Al tau( 215) = ( 0.8750000 0.2500000 0.3750000 )
216 Al tau( 216) = ( 0.8750000 0.3750000 0.2500000 )
217 Al tau( 217) = ( 0.7500000 0.2500000 0.5000000 )
218 Al tau( 218) = ( 0.7500000 0.3750000 0.6250000 )
219 Al tau( 219) = ( 0.8750000 0.2500000 0.6250000 )
220 Al tau( 220) = ( 0.8750000 0.3750000 0.5000000 )
221 Al tau( 221) = ( 0.7500000 0.2500000 0.7500000 )
222 Al tau( 222) = ( 0.7500000 0.3750000 0.8750000 )
223 Al tau( 223) = ( 0.8750000 0.2500000 0.8750000 )
224 Al tau( 224) = ( 0.8750000 0.3750000 0.7500000 )
225 Al tau( 225) = ( 0.7500000 0.5000000 0.0000000 )
226 Al tau( 226) = ( 0.7500000 0.6250000 0.1250000 )
227 Al tau( 227) = ( 0.8750000 0.5000000 0.1250000 )
228 Al tau( 228) = ( 0.8750000 0.6250000 0.0000000 )
229 Al tau( 229) = ( 0.7500000 0.5000000 0.2500000 )
230 Al tau( 230) = ( 0.7500000 0.6250000 0.3750000 )
231 Al tau( 231) = ( 0.8750000 0.5000000 0.3750000 )
232 Al tau( 232) = ( 0.8750000 0.6250000 0.2500000 )
233 Al tau( 233) = ( 0.7500000 0.5000000 0.5000000 )
234 Al tau( 234) = ( 0.7500000 0.6250000 0.6250000 )
235 Al tau( 235) = ( 0.8750000 0.5000000 0.6250000 )
236 Al tau( 236) = ( 0.8750000 0.6250000 0.5000000 )
237 Al tau( 237) = ( 0.7500000 0.5000000 0.7500000 )
238 Al tau( 238) = ( 0.7500000 0.6250000 0.8750000 )
239 Al tau( 239) = ( 0.8750000 0.5000000 0.8750000 )
240 Al tau( 240) = ( 0.8750000 0.6250000 0.7500000 )
241 Al tau( 241) = ( 0.7500000 0.7500000 0.0000000 )
242 Al tau( 242) = ( 0.7500000 0.8750000 0.1250000 )
243 Al tau( 243) = ( 0.8750000 0.7500000 0.1250000 )
244 Al tau( 244) = ( 0.8750000 0.8750000 0.0000000 )
245 Al tau( 245) = ( 0.7500000 0.7500000 0.2500000 )
246 Al tau( 246) = ( 0.7500000 0.8750000 0.3750000 )
247 Al tau( 247) = ( 0.8750000 0.7500000 0.3750000 )
248 Al tau( 248) = ( 0.8750000 0.8750000 0.2500000 )
249 Al tau( 249) = ( 0.7500000 0.7500000 0.5000000 )
250 Al tau( 250) = ( 0.7500000 0.8750000 0.6250000 )
251 Al tau( 251) = ( 0.8750000 0.7500000 0.6250000 )
252 Al tau( 252) = ( 0.8750000 0.8750000 0.5000000 )
253 Al tau( 253) = ( 0.7500000 0.7500000 0.7500000 )
254 Al tau( 254) = ( 0.7500000 0.8750000 0.8750000 )
255 Al tau( 255) = ( 0.8750000 0.7500000 0.8750000 )
256 Al tau( 256) = ( 0.8750000 0.8750000 0.7500000 )
number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000
k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000
k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000
k( 7) = ( -0.5000000 0.0000000 0.5000000), wk = 0.2500000
k( 8) = ( -0.5000000 0.5000000 0.0000000), wk = 0.2500000
Dense grid: 1801815 G-vectors FFT dimensions: ( 160, 160, 160)
Smooth grid: 636715 G-vectors FFT dimensions: ( 108, 108, 108)
Estimated max dynamical RAM per process > 2.10 GB
Estimated total dynamical RAM > 81.02 GB
Initial potential from superposition of free atoms
starting charge 767.4137, renormalised to 768.0000
Starting wfcs are 1024 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 81.2 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.67E-04, avg # of iterations = 7.8
total cpu time spent up to now is 362.6 secs
total energy = -10112.77518852 Ry
estimated scf accuracy < 1.35919281 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.77E-04, avg # of iterations = 1.0
total cpu time spent up to now is 454.2 secs
total energy = -10112.77550944 Ry
estimated scf accuracy < 0.10828441 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.41E-05, avg # of iterations = 12.9
total cpu time spent up to now is 622.4 secs
total energy = -10112.74878857 Ry
estimated scf accuracy < 1.02708077 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.41E-05, avg # of iterations = 6.1
total cpu time spent up to now is 739.7 secs
total energy = -10112.79020196 Ry
estimated scf accuracy < 0.01783968 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.32E-06, avg # of iterations = 6.8
total cpu time spent up to now is 869.0 secs
total energy = -10112.79345512 Ry
estimated scf accuracy < 0.00435263 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.67E-07, avg # of iterations = 5.1
total cpu time spent up to now is 987.0 secs
total energy = -10112.79364193 Ry
estimated scf accuracy < 0.00467992 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.67E-07, avg # of iterations = 5.6
total cpu time spent up to now is 1101.5 secs
total energy = -10112.79355161 Ry
estimated scf accuracy < 0.01200901 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.67E-07, avg # of iterations = 2.1
total cpu time spent up to now is 1202.2 secs
total energy = -10112.79401591 Ry
estimated scf accuracy < 0.00094030 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.22E-07, avg # of iterations = 4.9
total cpu time spent up to now is 1315.0 secs
total energy = -10112.79410289 Ry
estimated scf accuracy < 0.00028269 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.68E-08, avg # of iterations = 5.5
total cpu time spent up to now is 1433.6 secs
total energy = -10112.79410803 Ry
estimated scf accuracy < 0.00051548 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.68E-08, avg # of iterations = 2.1
total cpu time spent up to now is 1534.5 secs
total energy = -10112.79412764 Ry
estimated scf accuracy < 0.00009635 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 3.4
total cpu time spent up to now is 1644.3 secs
total energy = -10112.79412966 Ry
estimated scf accuracy < 0.00004568 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.95E-09, avg # of iterations = 7.9
total cpu time spent up to now is 1791.9 secs
total energy = -10112.79411549 Ry
estimated scf accuracy < 0.00056333 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.95E-09, avg # of iterations = 6.1
total cpu time spent up to now is 1917.0 secs
total energy = -10112.79413010 Ry
estimated scf accuracy < 0.00028024 Ry
iteration # 15 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.95E-09, avg # of iterations = 4.2
total cpu time spent up to now is 2026.3 secs
total energy = -10112.79413901 Ry
estimated scf accuracy < 0.00002303 Ry
iteration # 16 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.00E-09, avg # of iterations = 2.2
total cpu time spent up to now is 2125.8 secs
total energy = -10112.79413935 Ry
estimated scf accuracy < 0.00000416 Ry
iteration # 17 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.42E-10, avg # of iterations = 8.0
total cpu time spent up to now is 2286.0 secs
total energy = -10112.79413629 Ry
estimated scf accuracy < 0.00007295 Ry
iteration # 18 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.42E-10, avg # of iterations = 6.5
total cpu time spent up to now is 2428.5 secs
total energy = -10112.79414008 Ry
estimated scf accuracy < 0.00001201 Ry
iteration # 19 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.42E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2545.6 secs
total energy = -10112.79414057 Ry
estimated scf accuracy < 0.00000399 Ry
iteration # 20 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.19E-10, avg # of iterations = 5.4
total cpu time spent up to now is 2662.4 secs
total energy = -10112.79413997 Ry
estimated scf accuracy < 0.00002388 Ry
iteration # 21 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.19E-10, avg # of iterations = 3.5
total cpu time spent up to now is 2770.1 secs
total energy = -10112.79414080 Ry
estimated scf accuracy < 0.00000128 Ry
iteration # 22 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-10, avg # of iterations = 4.0
total cpu time spent up to now is 2876.4 secs
total energy = -10112.79414088 Ry
estimated scf accuracy < 0.00000044 Ry
iteration # 23 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.77E-11, avg # of iterations = 5.1
total cpu time spent up to now is 2984.8 secs
total energy = -10112.79414089 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 24 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.52E-11, avg # of iterations = 6.8
total cpu time spent up to now is 3126.5 secs
total energy = -10112.79414066 Ry
estimated scf accuracy < 0.00000476 Ry
iteration # 25 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.52E-11, avg # of iterations = 8.0
total cpu time spent up to now is 3276.5 secs
total energy = -10112.79414059 Ry
estimated scf accuracy < 0.00000500 Ry
iteration # 26 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.52E-11, avg # of iterations = 8.0
total cpu time spent up to now is 3429.2 secs
total energy = -10112.79414069 Ry
estimated scf accuracy < 0.00000579 Ry
iteration # 27 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.52E-11, avg # of iterations = 6.2
total cpu time spent up to now is 3561.0 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 28 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.13E-12, avg # of iterations = 2.6
total cpu time spent up to now is 3664.8 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 29 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.67E-12, avg # of iterations = 2.2
total cpu time spent up to now is 3766.0 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 30 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.21E-12, avg # of iterations = 5.0
total cpu time spent up to now is 3876.0 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 31 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.21E-12, avg # of iterations = 2.0
total cpu time spent up to now is 3975.1 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 7.8E-09 Ry
iteration # 32 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-12, avg # of iterations = 7.5
total cpu time spent up to now is 4124.5 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 33 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-12, avg # of iterations = 4.2
total cpu time spent up to now is 4248.0 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 34 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-12, avg # of iterations = 1.8
total cpu time spent up to now is 4344.5 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 6.1E-09 Ry
iteration # 35 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.94E-13, avg # of iterations = 2.0
total cpu time spent up to now is 4443.7 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 2.9E-09 Ry
iteration # 36 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.83E-13, avg # of iterations = 1.8
total cpu time spent up to now is 4540.3 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 1.7E-09 Ry
iteration # 37 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.25E-13, avg # of iterations = 5.8
total cpu time spent up to now is 4678.5 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 38 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.25E-13, avg # of iterations = 5.9
total cpu time spent up to now is 4810.4 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 39 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.25E-13, avg # of iterations = 5.2
total cpu time spent up to now is 4926.8 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 1.6E-09 Ry
iteration # 40 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.04E-13, avg # of iterations = 5.8
total cpu time spent up to now is 5050.7 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 41 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.04E-13, avg # of iterations = 5.6
total cpu time spent up to now is 5169.9 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 1.2E-09 Ry
iteration # 42 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-13, avg # of iterations = 2.0
total cpu time spent up to now is 5270.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 79597 PWs) bands (ev):
-3.2538 -2.6919 -2.6904 -2.6904 -2.6904 -2.6904 -2.6891 -2.1329
-2.1297 -2.1297 -2.1295 -2.1294 -2.1294 -2.1294 -2.1294 -2.1293
-2.1291 -2.1291 -2.1261 -1.5731 -1.5709 -1.5709 -1.5707 -1.5705
-1.5703 -1.5703 -1.5682 -1.0159 -1.0141 -1.0141 -1.0141 -1.0140
-1.0122 -0.4672 -0.4606 -0.4606 -0.4598 -0.4597 -0.4596 -0.4596
-0.4596 -0.4596 -0.4596 -0.4596 -0.4596 -0.4596 -0.4596 -0.4596
-0.4596 -0.4596 -0.4596 -0.4596 -0.4595 -0.4594 -0.4586 -0.4586
-0.4523 0.0856 0.0913 0.0913 0.0925 0.0927 0.0927 0.0927
0.0927 0.0927 0.0928 0.0928 0.0928 0.0928 0.0928 0.0928
0.0929 0.0929 0.0929 0.0929 0.0929 0.0930 0.0943 0.0943
0.1000 1.1878 1.1900 1.1900 1.1909 1.1909 1.1909 1.1909
1.1910 1.1910 1.1918 1.1918 1.1941 1.7267 1.7301 1.7301
1.7303 1.7304 1.7311 1.7334 1.7351 1.7351 1.7366 1.7370
1.7371 1.7371 1.7371 1.7371 1.7371 1.7371 1.7371 1.7371
1.7371 1.7371 1.7371 1.7372 1.7372 1.7372 1.7372 1.7377
1.7394 1.7394 1.7437 2.2681 2.2722 2.2722 2.2735 2.2735
2.2738 2.2738 2.2738 2.2738 2.2738 2.2738 2.2738 2.2738
2.2738 2.2738 2.2738 2.2739 2.2739 2.2739 2.2741 2.2742
2.2754 2.2754 2.2796 2.8099 2.8129 2.8129 2.8146 2.8147
2.8148 2.8149 2.8149 2.8150 2.8150 2.8150 2.8150 2.8151
2.8151 2.8151 2.8151 2.8152 2.8152 2.8154 2.8154 2.8155
2.8171 2.8171 2.8204 3.2700 3.2700 3.2700 3.2700 3.4683
3.4683 3.4683 3.4684 3.8869 3.8885 3.8885 3.8907 3.8908
3.8911 3.8911 3.8911 3.8911 3.8911 3.8911 3.8912 3.8912
3.8912 3.8912 3.8912 3.8912 3.8912 3.8912 3.8915 3.8916
3.8937 3.8937 3.8954 4.3087 4.3108 4.3108 4.3119 4.3125
4.3126 4.3126 4.3126 4.3126 4.3126 4.3126 4.3126 4.3126
4.3126 4.3126 4.3126 4.3127 4.3127 4.3127 4.3127 4.3133
4.3145 4.3145 4.3164 4.5550 4.5550 4.5553 4.5575 4.5576
4.5576 4.5576 4.5577 4.5577 4.5577 4.5577 4.5577 4.5577
4.5577 4.5577 4.5577 4.5577 4.5577 4.5577 4.5578 4.5579
4.5604 4.5604 4.5605 4.9306 4.9306 4.9306 5.4458 5.4458
5.4474 5.4474 5.4474 5.4474 5.4474 5.4474 5.4474 5.4475
5.4489 5.4489 5.9627 5.9627 5.9645 5.9647 5.9648 5.9648
5.9648 5.9648 5.9649 5.9651 5.9666 5.9666 6.0389 6.0389
6.0395 6.0404 6.0415 6.0416 6.0416 6.0416 6.0417 6.0417
6.0417 6.0417 6.0417 6.0417 6.0417 6.0417 6.0418 6.0418
6.0418 6.0419 6.0431 6.0439 6.0447 6.0447 6.2394 6.2394
6.2395 6.4873 6.4880 6.4880 6.4890 6.4893 6.4893 6.4893
6.4893 6.4897 6.4907 6.4907 6.4913 6.7783 6.7797 6.7804
6.7804 6.7804 6.7804 6.7804 6.7804 6.7804 6.7804 6.7810
6.7823 6.9989 6.9989 7.0011 7.0011 7.0012 7.0012 7.0012
7.0012 7.0012 7.0013 7.0033 7.0033 7.0841 7.0841 7.0851
7.0860 7.0867 7.0870 7.0870 7.0870 7.0871 7.0871 7.0871
7.0871 7.0871 7.0872 7.0872 7.0872 7.0873 7.0873 7.0873
7.0875 7.0883 7.0892 7.0903 7.0903 7.4306 7.4306 7.4313
7.4313 7.4317 7.4317 7.4317 7.4318 7.4321 7.4321 7.4327
7.4328 7.5155 7.5155 7.5186 7.5198 7.5198 7.5198 7.5200
7.5200 7.5200 7.5200 7.5200 7.5200 7.5200 7.5200 7.5200
7.5200 7.5200 7.5201 7.5201 7.5201 7.5203 7.5213 7.5246
7.5246 8.0175 8.0196 8.0196 8.0196 8.0196 8.0217 8.6677
8.6677 8.6686 8.6693 8.6703 8.6704 8.6704 8.6704 8.6704
8.6704 8.6704 8.6704 8.6705 8.6705 8.6705 8.6705 8.6706
8.6706 8.6706 8.6706 8.6715 8.6724 8.6732 8.6732 8.9133
8.9138 8.9138 8.9138 8.9138 8.9143 8.9760 8.9788 8.9798
8.9798 8.9808 8.9808 8.9808 8.9808 8.9808 8.9808 8.9808
8.9808 8.9809 8.9809 8.9809 8.9809 8.9809 8.9809 8.9809
8.9809 8.9818 8.9818 8.9829 8.9855
k = 0.0000 0.0000-0.5000 ( 79518 PWs) bands (ev):
-3.1127 -3.1127 -2.5522 -2.5501 -2.5500 -2.5500 -2.5500 -2.5500
-2.5499 -2.5479 -1.9926 -1.9899 -1.9897 -1.9896 -1.9895 -1.9895
-1.9894 -1.9893 -1.9892 -1.9866 -1.4331 -1.4317 -1.4312 -1.4312
-1.4312 -1.4312 -1.4307 -1.4295 -0.8804 -0.8757 -0.8756 -0.8753
-0.8753 -0.8753 -0.8752 -0.8752 -0.8752 -0.8752 -0.8752 -0.8751
-0.8750 -0.8747 -0.8745 -0.8702 -0.3268 -0.3227 -0.3215 -0.3214
-0.3214 -0.3213 -0.3213 -0.3213 -0.3213 -0.3213 -0.3213 -0.3212
-0.3212 -0.3211 -0.3200 -0.3158 0.2275 0.2291 0.2297 0.2301
0.2305 0.2305 0.2305 0.2305 0.2312 0.2331 0.7736 0.7773
0.7788 0.7790 0.7790 0.7790 0.7791 0.7793 0.7794 0.7796
0.7799 0.7801 0.7803 0.7803 0.7803 0.7804 0.7804 0.7804
0.7804 0.7804 0.7806 0.7815 0.7822 0.7862 1.3231 1.3254
1.3260 1.3265 1.3267 1.3268 1.3268 1.3270 1.3274 1.3275
1.3277 1.3277 1.3277 1.3281 1.3289 1.3313 1.8642 1.8663
1.8664 1.8664 1.8664 1.8664 1.8665 1.8686 2.4038 2.4069
2.4090 2.4091 2.4093 2.4093 2.4093 2.4093 2.4094 2.4094
2.4094 2.4094 2.4095 2.4097 2.4110 2.4115 2.4136 2.4137
2.4147 2.4151 2.4152 2.4152 2.4155 2.4157 2.4157 2.4158
2.4159 2.4159 2.4163 2.4174 2.4176 2.4209 2.9473 2.9492
2.9501 2.9502 2.9502 2.9502 2.9506 2.9512 2.9531 2.9532
2.9544 2.9547 2.9551 2.9552 2.9552 2.9552 2.9552 2.9552
2.9552 2.9553 2.9558 2.9561 2.9580 2.9593 3.4589 3.4590
3.4842 3.4854 3.4862 3.4869 3.4869 3.4872 3.4872 3.4872
3.4873 3.4873 3.4873 3.4876 3.4876 3.4883 3.4890 3.4904
3.9922 3.9927 3.9936 3.9937 3.9937 3.9937 3.9944 3.9951
4.0205 4.0212 4.0232 4.0233 4.0233 4.0233 4.0234 4.0234
4.0234 4.0234 4.0235 4.0235 4.0236 4.0237 4.0260 4.0264
4.5223 4.5231 4.5239 4.5240 4.5243 4.5244 4.5252 4.5259
4.5826 4.5827 4.5830 4.5833 4.5841 4.5845 4.5848 4.5850
5.0595 5.0597 5.0597 5.0597 5.0858 5.0858 5.0869 5.0871
5.0871 5.0871 5.0882 5.0882 5.1092 5.1098 5.1108 5.1110
5.1113 5.1114 5.1115 5.1115 5.1116 5.1116 5.1116 5.1117
5.1121 5.1123 5.1135 5.1142 5.5745 5.5764 5.5766 5.5766
5.5767 5.5767 5.5768 5.5787 5.5807 5.5820 5.5828 5.5828
5.5828 5.5829 5.5840 5.5848 5.6402 5.6407 5.6409 5.6417
5.6422 5.6423 5.6424 5.6424 5.6425 5.6425 5.6426 5.6427
5.6432 5.6441 5.6445 5.6448 6.0942 6.0942 6.0942 6.0942
6.1295 6.1321 6.1330 6.1330 6.1337 6.1337 6.1338 6.1338
6.1338 6.1338 6.1338 6.1338 6.1345 6.1346 6.1355 6.1381
6.3758 6.3758 6.3759 6.3759 6.6103 6.6119 6.6123 6.6123
6.6123 6.6124 6.6126 6.6140 6.6832 6.6842 6.6843 6.6843
6.6844 6.6844 6.6845 6.6858 6.8946 6.8966 6.8967 6.8967
6.8967 6.8967 6.8967 6.8986 7.1281 7.1308 7.1308 7.1308
7.1308 7.1309 7.1309 7.1335 7.2302 7.2303 7.2311 7.2312
7.2321 7.2321 7.2321 7.2322 7.2322 7.2323 7.2323 7.2323
7.2332 7.2333 7.2340 7.2342 7.4272 7.4272 7.4272 7.4273
7.7128 7.7140 7.7142 7.7142 7.7152 7.7152 7.7154 7.7166
7.7480 7.7487 7.7488 7.7490 7.7491 7.7493 7.7493 7.7501
7.9555 7.9555 8.0578 8.0586 8.0591 8.0591 8.0591 8.0591
8.0596 8.0604 8.1658 8.1682 8.1689 8.1689 8.1689 8.1690
8.1690 8.1691 8.1692 8.1693 8.1699 8.1722 8.2736 8.2753
8.2756 8.2756 8.2756 8.2756 8.2759 8.2775 8.4676 8.4681
8.4690 8.4690 8.4690 8.4690 8.4700 8.4705 8.5315 8.5335
8.5337 8.5337 8.5337 8.5337 8.5339 8.5359 8.6874 8.6881
8.6887 8.6888 8.6888 8.6889 8.6896 8.6903 8.7409 8.7433
8.7434 8.7434 8.7443 8.7444 8.7444 8.7445 8.7445 8.7445
8.7446 8.7447 8.7456 8.7457 8.7457 8.7482 9.0512 9.0515
9.0522 9.0525 9.0529 9.0534 9.0539
k = 0.0000-0.5000-0.5000 ( 79660 PWs) bands (ev):
-2.9727 -2.9719 -2.9718 -2.9710 -2.4112 -2.4099 -2.4097 -2.4097
-2.4096 -2.4096 -2.4095 -2.4082 -1.8526 -1.8500 -1.8498 -1.8497
-1.8497 -1.8497 -1.8494 -1.8469 -1.2972 -1.2925 -1.2924 -1.2921
-1.2920 -1.2920 -1.2920 -1.2920 -1.2920 -1.2920 -1.2919 -1.2919
-1.2919 -1.2916 -1.2915 -1.2870 -0.7396 -0.7371 -0.7368 -0.7366
-0.7366 -0.7366 -0.7365 -0.7365 -0.7364 -0.7361 -0.7361 -0.7335
-0.1855 -0.1836 -0.1832 -0.1830 -0.1829 -0.1827 -0.1823 -0.1805
0.3608 0.3664 0.3664 0.3669 0.3670 0.3670 0.3671 0.3673
0.3674 0.3677 0.3679 0.3680 0.3681 0.3681 0.3681 0.3681
0.3682 0.3682 0.3682 0.3682 0.3683 0.3686 0.3699 0.3744
0.9114 0.9152 0.9156 0.9160 0.9160 0.9161 0.9161 0.9161
0.9161 0.9161 0.9161 0.9162 0.9163 0.9167 0.9170 0.9209
1.4596 1.4617 1.4630 1.4631 1.4631 1.4632 1.4637 1.4638
1.4638 1.4642 1.4644 1.4645 1.4648 1.4656 1.4656 1.4681
1.9996 2.0013 2.0023 2.0023 2.0024 2.0024 2.0026 2.0030
2.0059 2.0060 2.0078 2.0079 2.0080 2.0081 2.0081 2.0081
2.0081 2.0081 2.0081 2.0083 2.0083 2.0088 2.0102 2.0128
2.5471 2.5487 2.5499 2.5503 2.5505 2.5506 2.5506 2.5506
2.5506 2.5506 2.5506 2.5507 2.5509 2.5513 2.5524 2.5541
3.0819 3.0822 3.0847 3.0847 3.0849 3.0849 3.0849 3.0849
3.0850 3.0850 3.0850 3.0850 3.0852 3.0852 3.0877 3.0879
3.5300 3.5306 3.5308 3.5310 3.5310 3.5312 3.5314 3.5319
3.5913 3.5921 3.5928 3.5929 3.5929 3.5930 3.5935 3.5945
3.6274 3.6276 3.6287 3.6288 3.7430 3.7431 3.7434 3.7437
3.7437 3.7440 3.7444 3.7445 4.0514 4.0516 4.0519 4.0522
4.0525 4.0528 4.0530 4.0531 4.1241 4.1254 4.1263 4.1266
4.1266 4.1268 4.1268 4.1268 4.1268 4.1268 4.1268 4.1269
4.1270 4.1273 4.1281 4.1297 4.2875 4.2880 4.2883 4.2885
4.2885 4.2887 4.2891 4.2895 4.6573 4.6578 4.6588 4.6589
4.6591 4.6592 4.6603 4.6606 5.0843 5.0855 5.0858 5.0868
5.0871 5.0871 5.0872 5.0872 5.0872 5.0872 5.0872 5.0873
5.0876 5.0885 5.0889 5.0899 5.1879 5.1888 5.1889 5.1898
5.3405 5.3406 5.3411 5.3426 5.3426 5.3427 5.3427 5.3427
5.3427 5.3427 5.3427 5.3427 5.3428 5.3445 5.3447 5.3448
5.6005 5.6012 5.6017 5.6019 5.6020 5.6022 5.6027 5.6033
5.7817 5.7821 5.7822 5.7824 5.7832 5.7833 5.7834 5.7838
5.8484 5.8487 5.8488 5.8493 5.8493 5.8498 5.8500 5.8501
6.2204 6.2235 6.2237 6.2237 6.2237 6.2237 6.2239 6.2266
6.3023 6.3036 6.3038 6.3042 6.3051 6.3051 6.3052 6.3052
6.3052 6.3052 6.3052 6.3053 6.3062 6.3065 6.3067 6.3083
6.5094 6.5102 6.5103 6.5111 6.7263 6.7271 6.7278 6.7279
6.7280 6.7281 6.7288 6.7295 6.7900 6.7911 6.7913 6.7917
6.7924 6.7924 6.7924 6.7925 6.7926 6.7926 6.7927 6.7927
6.7934 6.7938 6.7941 6.7952 7.2588 7.2601 7.2607 7.2620
7.3124 7.3143 7.3150 7.3152 7.3152 7.3152 7.3153 7.3153
7.3154 7.3154 7.3155 7.3155 7.3156 7.3157 7.3165 7.3183
7.6775 7.6789 7.6796 7.6796 7.6796 7.6796 7.6802 7.6817
8.0847 8.0853 8.0856 8.0857 8.0858 8.0859 8.0862 8.0868
8.2575 8.2577 8.2588 8.2595 8.2598 8.2599 8.2599 8.2599
8.2599 8.2599 8.2599 8.2600 8.2603 8.2610 8.2618 8.2623
8.2960 8.2987 8.2991 8.2991 8.2991 8.2992 8.2995 8.3025
8.4153 8.4156 8.4157 8.4162 8.4165 8.4170 8.4171 8.4175
8.7270 8.7279 8.7287 8.7293 8.7345 8.7347 8.7350 8.7353
8.7353 8.7356 8.7356 8.7356 8.7356 8.7356 8.7357 8.7359
8.7359 8.7362 8.7365 8.7370 8.8916 8.8930 8.8930 8.8932
8.8939 8.8939 8.8940 8.8940 8.8940 8.8940 8.8941 8.8941
8.8948 8.8950 8.8950 8.8964 9.0115 9.0128 9.0135 9.0136
9.0138 9.0138 9.0146 9.0159 9.3381
k =-0.5000-0.5000-0.5000 ( 79584 PWs) bands (ev):
-2.8328 -2.8311 -2.8311 -2.8311 -2.8311 -2.8310 -2.8310 -2.8295
-1.7174 -1.7106 -1.7106 -1.7102 -1.7102 -1.7101 -1.7101 -1.7101
-1.7101 -1.7101 -1.7101 -1.7101 -1.7101 -1.7101 -1.7101 -1.7100
-1.7100 -1.7100 -1.7100 -1.7100 -1.7100 -1.7095 -1.7095 -1.7030
-0.6053 -0.5990 -0.5990 -0.5980 -0.5979 -0.5979 -0.5979 -0.5979
-0.5979 -0.5979 -0.5979 -0.5979 -0.5979 -0.5978 -0.5978 -0.5978
-0.5978 -0.5978 -0.5978 -0.5978 -0.5977 -0.5967 -0.5967 -0.5906
0.4954 0.5032 0.5032 0.5043 0.5043 0.5044 0.5044 0.5044
0.5044 0.5045 0.5045 0.5045 0.5045 0.5045 0.5045 0.5045
0.5045 0.5045 0.5045 0.5046 0.5046 0.5050 0.5050 0.5055
0.5057 0.5057 0.5057 0.5059 0.5061 0.5070 0.5070 0.5141
1.5874 1.5958 1.5958 1.5992 1.5992 1.5992 1.5995 1.5995
1.5995 1.5995 1.5995 1.5995 1.5995 1.5995 1.5996 1.5996
1.5996 1.5996 1.5996 1.5996 1.5996 1.5996 1.5996 1.5996
1.5996 1.5996 1.5996 1.5996 1.5996 1.5996 1.5996 1.5996
1.5996 1.5996 1.5996 1.5996 1.5996 1.5997 1.5997 1.5997
1.5997 1.5997 1.6000 1.6000 1.6000 1.6034 1.6034 1.6118
2.6805 2.6830 2.6830 2.6848 2.6852 2.6853 2.6854 2.6854
2.6854 2.6854 2.6854 2.6854 2.6854 2.6854 2.6854 2.6854
2.6854 2.6854 2.6855 2.6855 2.6860 2.6877 2.6877 2.6903
3.7216 3.7249 3.7249 3.7262 3.7263 3.7265 3.7265 3.7265
3.7265 3.7265 3.7265 3.7266 3.7266 3.7266 3.7266 3.7266
3.7266 3.7266 3.7266 3.7268 3.7269 3.7278 3.7278 3.7304
3.7572 3.7584 3.7584 3.7604 3.7606 3.7608 3.7608 3.7608
3.7608 3.7608 3.7608 3.7608 3.7608 3.7608 3.7608 3.7608
3.7609 3.7609 3.7609 3.7612 3.7613 3.7636 3.7636 3.7657
4.7823 4.7843 4.7843 4.7891 4.7891 4.7893 4.7897 4.7897
4.7898 4.7898 4.7898 4.7899 4.7899 4.7899 4.7899 4.7899
4.7899 4.7899 4.7899 4.7899 4.7899 4.7899 4.7899 4.7899
4.7899 4.7899 4.7899 4.7899 4.7899 4.7899 4.7900 4.7900
4.7900 4.7900 4.7900 4.7900 4.7900 4.7900 4.7900 4.7900
4.7901 4.7901 4.7905 4.7908 4.7908 4.7949 4.7949 4.7969
4.8478 4.8478 4.8478 4.8493 4.8502 4.8502 4.8503 4.8503
4.8503 4.8503 4.8503 4.8503 4.8503 4.8503 4.8503 4.8503
4.8504 4.8504 4.8504 4.8505 4.8514 4.8534 4.8534 4.8538
5.8667 5.8667 5.8673 5.8690 5.8695 5.8696 5.8698 5.8698
5.8699 5.8699 5.8699 5.8699 5.8699 5.8699 5.8700 5.8700
5.8700 5.8700 5.8703 5.8703 5.8708 5.8726 5.8730 5.8731
6.9080 6.9080 6.9101 6.9136 6.9137 6.9143 6.9145 6.9145
6.9147 6.9147 6.9147 6.9147 6.9147 6.9147 6.9147 6.9148
6.9148 6.9148 6.9148 6.9148 6.9148 6.9148 6.9148 6.9148
6.9148 6.9148 6.9148 6.9148 6.9148 6.9148 6.9148 6.9148
6.9148 6.9148 6.9148 6.9148 6.9148 6.9148 6.9149 6.9149
6.9151 6.9151 6.9153 6.9159 6.9159 6.9194 6.9212 6.9212
6.9749 6.9749 6.9751 6.9754 6.9760 6.9762 6.9767 6.9767
7.9686 7.9686 7.9716 7.9718 7.9743 7.9746 7.9746 7.9746
7.9748 7.9748 7.9749 7.9749 7.9749 7.9750 7.9750 7.9750
7.9750 7.9750 7.9750 7.9750 7.9750 7.9750 7.9750 7.9750
7.9750 7.9750 7.9750 7.9750 7.9750 7.9750 7.9750 7.9750
7.9750 7.9750 7.9750 7.9750 7.9751 7.9751 7.9752 7.9752
7.9753 7.9753 7.9754 7.9756 7.9782 7.9782 7.9813 7.9813
8.2079 8.2096 8.2096 8.2098 8.2103 8.2104 8.2104 8.2104
8.2104 8.2104 8.2104 8.2104 8.2105 8.2105 8.2105 8.2105
8.2105 8.2105 8.2105 8.2107 8.2111 8.2114 8.2114 8.2133
9.2840 9.2877 9.2880 9.2886 9.2898 9.2901 9.2902 9.2903
9.2903 9.2904 9.2904 9.2904 9.2904 9.2904 9.2904 9.2904
9.2904 9.2904 9.2904 9.2905 9.2905 9.2906 9.2907 9.2908
9.2909 9.2923 9.2926 9.2932 9.2940
k =-0.5000 0.0000 0.0000 ( 79518 PWs) bands (ev):
-3.1127 -3.1127 -2.5522 -2.5501 -2.5500 -2.5500 -2.5500 -2.5500
-2.5499 -2.5479 -1.9926 -1.9899 -1.9897 -1.9896 -1.9895 -1.9895
-1.9894 -1.9893 -1.9892 -1.9866 -1.4331 -1.4317 -1.4312 -1.4312
-1.4312 -1.4312 -1.4307 -1.4295 -0.8804 -0.8757 -0.8756 -0.8753
-0.8753 -0.8753 -0.8752 -0.8752 -0.8752 -0.8752 -0.8752 -0.8751
-0.8750 -0.8747 -0.8745 -0.8702 -0.3268 -0.3227 -0.3215 -0.3214
-0.3214 -0.3213 -0.3213 -0.3213 -0.3213 -0.3213 -0.3213 -0.3212
-0.3212 -0.3211 -0.3200 -0.3158 0.2275 0.2291 0.2297 0.2301
0.2305 0.2305 0.2305 0.2305 0.2312 0.2331 0.7736 0.7773
0.7788 0.7790 0.7790 0.7790 0.7791 0.7793 0.7794 0.7796
0.7799 0.7801 0.7803 0.7803 0.7803 0.7804 0.7804 0.7804
0.7804 0.7804 0.7806 0.7815 0.7822 0.7862 1.3231 1.3254
1.3260 1.3265 1.3267 1.3268 1.3268 1.3270 1.3274 1.3275
1.3277 1.3277 1.3277 1.3281 1.3289 1.3313 1.8642 1.8663
1.8664 1.8664 1.8664 1.8664 1.8665 1.8686 2.4038 2.4069
2.4090 2.4091 2.4093 2.4093 2.4093 2.4093 2.4094 2.4094
2.4094 2.4094 2.4095 2.4097 2.4110 2.4115 2.4136 2.4137
2.4147 2.4151 2.4152 2.4152 2.4155 2.4157 2.4157 2.4158
2.4159 2.4159 2.4163 2.4174 2.4176 2.4209 2.9473 2.9492
2.9501 2.9502 2.9502 2.9502 2.9506 2.9512 2.9531 2.9532
2.9544 2.9547 2.9551 2.9552 2.9552 2.9552 2.9552 2.9552
2.9552 2.9553 2.9558 2.9561 2.9580 2.9593 3.4589 3.4590
3.4842 3.4854 3.4862 3.4869 3.4869 3.4872 3.4872 3.4872
3.4873 3.4873 3.4873 3.4876 3.4876 3.4883 3.4890 3.4904
3.9922 3.9927 3.9936 3.9937 3.9937 3.9937 3.9944 3.9951
4.0205 4.0212 4.0232 4.0233 4.0233 4.0233 4.0234 4.0234
4.0234 4.0234 4.0235 4.0235 4.0236 4.0237 4.0260 4.0264
4.5223 4.5231 4.5239 4.5240 4.5243 4.5244 4.5252 4.5259
4.5826 4.5827 4.5830 4.5833 4.5841 4.5845 4.5848 4.5850
5.0595 5.0597 5.0597 5.0597 5.0858 5.0858 5.0869 5.0871
5.0871 5.0871 5.0882 5.0882 5.1092 5.1098 5.1108 5.1110
5.1113 5.1114 5.1115 5.1115 5.1116 5.1116 5.1116 5.1117
5.1121 5.1123 5.1135 5.1142 5.5745 5.5764 5.5766 5.5766
5.5767 5.5767 5.5768 5.5787 5.5807 5.5820 5.5828 5.5828
5.5828 5.5829 5.5840 5.5848 5.6402 5.6407 5.6409 5.6417
5.6422 5.6423 5.6424 5.6424 5.6425 5.6425 5.6426 5.6427
5.6432 5.6441 5.6445 5.6448 6.0942 6.0942 6.0942 6.0942
6.1295 6.1321 6.1330 6.1330 6.1337 6.1337 6.1338 6.1338
6.1338 6.1338 6.1338 6.1338 6.1345 6.1346 6.1355 6.1381
6.3758 6.3758 6.3759 6.3759 6.6103 6.6119 6.6123 6.6123
6.6123 6.6124 6.6126 6.6140 6.6832 6.6842 6.6843 6.6843
6.6844 6.6844 6.6845 6.6858 6.8946 6.8966 6.8967 6.8967
6.8967 6.8967 6.8967 6.8986 7.1281 7.1308 7.1308 7.1308
7.1308 7.1309 7.1309 7.1335 7.2302 7.2303 7.2311 7.2312
7.2321 7.2321 7.2321 7.2322 7.2322 7.2323 7.2323 7.2323
7.2332 7.2333 7.2340 7.2342 7.4272 7.4272 7.4272 7.4273
7.7128 7.7140 7.7142 7.7142 7.7152 7.7152 7.7154 7.7166
7.7480 7.7487 7.7488 7.7490 7.7491 7.7493 7.7493 7.7501
7.9555 7.9555 8.0578 8.0586 8.0591 8.0591 8.0591 8.0591
8.0596 8.0604 8.1658 8.1682 8.1689 8.1689 8.1689 8.1690
8.1690 8.1691 8.1692 8.1693 8.1699 8.1722 8.2736 8.2753
8.2756 8.2756 8.2756 8.2756 8.2759 8.2775 8.4676 8.4681
8.4690 8.4690 8.4690 8.4690 8.4700 8.4705 8.5315 8.5335
8.5337 8.5337 8.5337 8.5337 8.5339 8.5359 8.6874 8.6881
8.6887 8.6888 8.6888 8.6889 8.6896 8.6903 8.7409 8.7433
8.7434 8.7434 8.7443 8.7444 8.7444 8.7445 8.7445 8.7445
8.7446 8.7447 8.7456 8.7457 8.7457 8.7482 9.0511 9.0518
9.0524 9.0524 9.0528 9.0535 9.0540
k = 0.0000-0.5000 0.0000 ( 79518 PWs) bands (ev):
-3.1132 -3.1123 -2.5516 -2.5501 -2.5501 -2.5500 -2.5500 -2.5499
-2.5499 -2.5485 -1.9923 -1.9897 -1.9897 -1.9895 -1.9895 -1.9895
-1.9894 -1.9893 -1.9893 -1.9868 -1.4344 -1.4314 -1.4314 -1.4312
-1.4312 -1.4311 -1.4311 -1.4282 -0.8799 -0.8758 -0.8758 -0.8753
-0.8752 -0.8752 -0.8752 -0.8752 -0.8751 -0.8751 -0.8751 -0.8751
-0.8751 -0.8745 -0.8745 -0.8705 -0.3236 -0.3219 -0.3219 -0.3215
-0.3214 -0.3213 -0.3213 -0.3213 -0.3213 -0.3213 -0.3213 -0.3212
-0.3212 -0.3207 -0.3207 -0.3192 0.2270 0.2295 0.2299 0.2300
0.2300 0.2304 0.2306 0.2310 0.2310 0.2334 0.7727 0.7784
0.7784 0.7790 0.7790 0.7791 0.7791 0.7792 0.7795 0.7795
0.7799 0.7802 0.7803 0.7803 0.7803 0.7803 0.7804 0.7804
0.7804 0.7804 0.7805 0.7817 0.7817 0.7870 1.3226 1.3260
1.3260 1.3266 1.3267 1.3267 1.3267 1.3268 1.3275 1.3275
1.3276 1.3277 1.3279 1.3284 1.3284 1.3316 1.8656 1.8660
1.8660 1.8663 1.8666 1.8669 1.8669 1.8672 2.4053 2.4080
2.4080 2.4092 2.4092 2.4093 2.4093 2.4093 2.4094 2.4094
2.4094 2.4095 2.4095 2.4097 2.4099 2.4099 2.4141 2.4146
2.4146 2.4151 2.4152 2.4154 2.4154 2.4154 2.4158 2.4158
2.4158 2.4158 2.4163 2.4175 2.4175 2.4207 2.9477 2.9490
2.9490 2.9500 2.9505 2.9508 2.9509 2.9509 2.9540 2.9543
2.9543 2.9551 2.9551 2.9552 2.9552 2.9552 2.9552 2.9552
2.9552 2.9553 2.9553 2.9567 2.9567 2.9585 3.4589 3.4591
3.4847 3.4854 3.4854 3.4869 3.4870 3.4872 3.4872 3.4872
3.4872 3.4873 3.4873 3.4875 3.4876 3.4891 3.4891 3.4900
3.9932 3.9935 3.9935 3.9937 3.9937 3.9937 3.9937 3.9937
4.0224 4.0226 4.0226 4.0230 4.0233 4.0234 4.0234 4.0234
4.0235 4.0235 4.0235 4.0235 4.0239 4.0243 4.0243 4.0251
4.5239 4.5239 4.5240 4.5242 4.5242 4.5244 4.5244 4.5244
4.5829 4.5830 4.5830 4.5834 4.5840 4.5844 4.5844 4.5846
5.0591 5.0591 5.0601 5.0601 5.0862 5.0862 5.0865 5.0868
5.0874 5.0875 5.0879 5.0879 5.1095 5.1095 5.1100 5.1106
5.1114 5.1115 5.1115 5.1115 5.1115 5.1116 5.1116 5.1117
5.1124 5.1133 5.1137 5.1137 5.5753 5.5753 5.5765 5.5766
5.5767 5.5768 5.5772 5.5772 5.5823 5.5827 5.5827 5.5827
5.5829 5.5834 5.5836 5.5836 5.6409 5.6409 5.6414 5.6421
5.6422 5.6424 5.6424 5.6425 5.6425 5.6425 5.6425 5.6428
5.6428 5.6436 5.6442 5.6442 6.0932 6.0932 6.0952 6.0952
6.1332 6.1334 6.1334 6.1336 6.1337 6.1338 6.1338 6.1338
6.1338 6.1338 6.1338 6.1338 6.1340 6.1343 6.1343 6.1344
6.3752 6.3756 6.3761 6.3765 6.6104 6.6104 6.6120 6.6122
6.6123 6.6125 6.6140 6.6140 6.6837 6.6837 6.6840 6.6842
6.6846 6.6847 6.6851 6.6851 6.8952 6.8963 6.8966 6.8966
6.8967 6.8967 6.8970 6.8981 7.1301 7.1301 7.1304 7.1308
7.1309 7.1313 7.1315 7.1315 7.2304 7.2304 7.2312 7.2316
7.2321 7.2322 7.2322 7.2322 7.2322 7.2322 7.2322 7.2323
7.2328 7.2332 7.2340 7.2340 7.4262 7.4267 7.4278 7.4282
7.7141 7.7143 7.7143 7.7144 7.7149 7.7150 7.7150 7.7153
7.7479 7.7479 7.7482 7.7485 7.7496 7.7499 7.7502 7.7502
7.9551 7.9558 8.0577 8.0579 8.0589 8.0589 8.0593 8.0593
8.0603 8.0606 8.1665 8.1665 8.1680 8.1689 8.1690 8.1691
8.1691 8.1692 8.1692 8.1699 8.1715 8.1715 8.2754 8.2754
8.2754 8.2756 8.2756 8.2758 8.2759 8.2759 8.4677 8.4690
8.4690 8.4690 8.4691 8.4691 8.4691 8.4703 8.5332 8.5332
8.5333 8.5333 8.5341 8.5342 8.5342 8.5342 8.6873 8.6873
8.6886 8.6888 8.6889 8.6891 8.6903 8.6903 8.7430 8.7437
8.7437 8.7441 8.7442 8.7445 8.7445 8.7445 8.7445 8.7445
8.7445 8.7448 8.7449 8.7453 8.7453 8.7461 9.0512 9.0525
9.0525 9.0526 9.0526 9.0526 9.0540
k =-0.5000 0.0000 0.5000 ( 79660 PWs) bands (ev):
-2.9719 -2.9718 -2.9718 -2.9718 -2.4126 -2.4098 -2.4098 -2.4097
-2.4096 -2.4095 -2.4095 -2.4069 -1.8498 -1.8497 -1.8497 -1.8497
-1.8497 -1.8497 -1.8497 -1.8497 -1.2968 -1.2926 -1.2926 -1.2921
-1.2921 -1.2921 -1.2921 -1.2921 -1.2919 -1.2919 -1.2919 -1.2919
-1.2919 -1.2913 -1.2913 -1.2874 -0.7411 -0.7368 -0.7368 -0.7366
-0.7366 -0.7366 -0.7365 -0.7365 -0.7364 -0.7363 -0.7363 -0.7321
-0.1850 -0.1835 -0.1835 -0.1831 -0.1828 -0.1824 -0.1824 -0.1810
0.3604 0.3662 0.3662 0.3670 0.3670 0.3670 0.3670 0.3670
0.3676 0.3678 0.3678 0.3681 0.3681 0.3681 0.3682 0.3682
0.3682 0.3682 0.3682 0.3682 0.3682 0.3693 0.3693 0.3752
0.9128 0.9148 0.9148 0.9159 0.9160 0.9160 0.9160 0.9161
0.9162 0.9162 0.9162 0.9162 0.9164 0.9174 0.9174 0.9194
1.4601 1.4625 1.4625 1.4631 1.4631 1.4631 1.4631 1.4631
1.4643 1.4644 1.4644 1.4646 1.4648 1.4656 1.4656 1.4680
1.9986 2.0022 2.0022 2.0023 2.0023 2.0024 2.0024 2.0026
2.0068 2.0068 2.0071 2.0077 2.0080 2.0080 2.0080 2.0080
2.0082 2.0082 2.0082 2.0083 2.0086 2.0095 2.0095 2.0127
2.5475 2.5490 2.5490 2.5503 2.5505 2.5506 2.5506 2.5506
2.5506 2.5506 2.5506 2.5507 2.5509 2.5522 2.5522 2.5538
3.0835 3.0844 3.0844 3.0849 3.0849 3.0849 3.0849 3.0849
3.0850 3.0850 3.0850 3.0850 3.0850 3.0856 3.0856 3.0865
3.5306 3.5306 3.5307 3.5310 3.5310 3.5310 3.5314 3.5314
3.5928 3.5928 3.5929 3.5929 3.5929 3.5929 3.5929 3.5930
3.6281 3.6281 3.6281 3.6281 3.7433 3.7433 3.7437 3.7437
3.7437 3.7438 3.7441 3.7441 4.0507 4.0520 4.0520 4.0520
4.0527 4.0527 4.0527 4.0538 4.1248 4.1248 4.1250 4.1263
4.1266 4.1267 4.1267 4.1267 4.1268 4.1268 4.1269 4.1269
4.1273 4.1287 4.1287 4.1287 4.2875 4.2876 4.2876 4.2885
4.2885 4.2893 4.2893 4.2896 4.6590 4.6590 4.6590 4.6590
4.6590 4.6590 4.6590 4.6590 5.0845 5.0856 5.0856 5.0867
5.0871 5.0871 5.0871 5.0871 5.0872 5.0872 5.0872 5.0873
5.0876 5.0888 5.0888 5.0898 5.1889 5.1889 5.1889 5.1890
5.3405 5.3405 5.3412 5.3425 5.3426 5.3426 5.3426 5.3427
5.3427 5.3427 5.3427 5.3428 5.3428 5.3444 5.3448 5.3448
5.6008 5.6008 5.6019 5.6019 5.6019 5.6020 5.6030 5.6030
5.7817 5.7817 5.7820 5.7822 5.7833 5.7835 5.7838 5.7838
5.8480 5.8480 5.8493 5.8493 5.8493 5.8493 5.8506 5.8506
6.2237 6.2237 6.2237 6.2237 6.2237 6.2237 6.2237 6.2239
6.3041 6.3041 6.3047 6.3051 6.3051 6.3052 6.3052 6.3052
6.3052 6.3052 6.3052 6.3053 6.3053 6.3057 6.3063 6.3063
6.5102 6.5102 6.5102 6.5102 6.7279 6.7279 6.7279 6.7279
6.7279 6.7279 6.7279 6.7279 6.7902 6.7902 6.7916 6.7918
6.7921 6.7925 6.7925 6.7925 6.7926 6.7926 6.7926 6.7929
6.7933 6.7936 6.7949 6.7949 7.2604 7.2604 7.2604 7.2605
7.3134 7.3134 7.3140 7.3145 7.3152 7.3152 7.3152 7.3152
7.3155 7.3155 7.3155 7.3155 7.3163 7.3167 7.3174 7.3174
7.6794 7.6796 7.6796 7.6796 7.6796 7.6796 7.6796 7.6796
8.0857 8.0857 8.0857 8.0857 8.0857 8.0857 8.0858 8.0858
8.2579 8.2580 8.2580 8.2591 8.2598 8.2599 8.2599 8.2599
8.2599 8.2599 8.2599 8.2600 8.2607 8.2618 8.2618 8.2618
8.2991 8.2991 8.2991 8.2991 8.2992 8.2992 8.2992 8.2993
8.4157 8.4157 8.4158 8.4161 8.4166 8.4169 8.4170 8.4170
8.7283 8.7284 8.7284 8.7284 8.7337 8.7337 8.7337 8.7353
8.7355 8.7356 8.7356 8.7356 8.7356 8.7356 8.7356 8.7357
8.7361 8.7374 8.7374 8.7375 8.8917 8.8917 8.8922 8.8934
8.8939 8.8940 8.8940 8.8940 8.8940 8.8940 8.8940 8.8941
8.8947 8.8958 8.8963 8.8963 9.0136 9.0137 9.0137 9.0137
9.0137 9.0137 9.0137 9.0137 9.3386
k =-0.5000 0.5000 0.0000 ( 79660 PWs) bands (ev):
-2.9727 -2.9719 -2.9718 -2.9710 -2.4112 -2.4099 -2.4097 -2.4097
-2.4096 -2.4096 -2.4095 -2.4082 -1.8526 -1.8500 -1.8498 -1.8497
-1.8497 -1.8497 -1.8494 -1.8470 -1.2972 -1.2925 -1.2924 -1.2921
-1.2920 -1.2920 -1.2920 -1.2920 -1.2920 -1.2920 -1.2919 -1.2919
-1.2919 -1.2916 -1.2915 -1.2870 -0.7396 -0.7371 -0.7368 -0.7366
-0.7366 -0.7366 -0.7365 -0.7365 -0.7364 -0.7361 -0.7361 -0.7335
-0.1855 -0.1836 -0.1832 -0.1830 -0.1829 -0.1827 -0.1823 -0.1805
0.3608 0.3664 0.3664 0.3669 0.3670 0.3670 0.3671 0.3673
0.3674 0.3677 0.3679 0.3680 0.3681 0.3681 0.3681 0.3681
0.3682 0.3682 0.3682 0.3682 0.3683 0.3686 0.3699 0.3744
0.9114 0.9152 0.9156 0.9160 0.9160 0.9161 0.9161 0.9161
0.9161 0.9161 0.9161 0.9162 0.9163 0.9167 0.9170 0.9209
1.4596 1.4617 1.4630 1.4631 1.4631 1.4632 1.4637 1.4638
1.4638 1.4642 1.4644 1.4645 1.4648 1.4656 1.4656 1.4681
1.9996 2.0013 2.0023 2.0023 2.0024 2.0024 2.0026 2.0030
2.0059 2.0060 2.0078 2.0079 2.0080 2.0081 2.0081 2.0081
2.0081 2.0081 2.0081 2.0083 2.0083 2.0088 2.0102 2.0128
2.5471 2.5487 2.5499 2.5503 2.5505 2.5506 2.5506 2.5506
2.5506 2.5506 2.5506 2.5507 2.5509 2.5513 2.5524 2.5541
3.0819 3.0822 3.0847 3.0847 3.0849 3.0849 3.0849 3.0849
3.0850 3.0850 3.0850 3.0850 3.0852 3.0852 3.0877 3.0879
3.5300 3.5306 3.5308 3.5310 3.5310 3.5312 3.5314 3.5319
3.5913 3.5921 3.5928 3.5929 3.5929 3.5930 3.5935 3.5945
3.6274 3.6276 3.6287 3.6288 3.7430 3.7431 3.7434 3.7437
3.7437 3.7440 3.7444 3.7445 4.0514 4.0516 4.0519 4.0522
4.0525 4.0528 4.0530 4.0531 4.1241 4.1254 4.1263 4.1266
4.1266 4.1268 4.1268 4.1268 4.1268 4.1268 4.1268 4.1269
4.1270 4.1273 4.1281 4.1297 4.2875 4.2880 4.2883 4.2885
4.2885 4.2887 4.2891 4.2895 4.6573 4.6578 4.6588 4.6589
4.6591 4.6592 4.6603 4.6606 5.0843 5.0855 5.0858 5.0868
5.0871 5.0871 5.0872 5.0872 5.0872 5.0872 5.0872 5.0873
5.0876 5.0885 5.0889 5.0899 5.1879 5.1888 5.1889 5.1898
5.3405 5.3406 5.3411 5.3426 5.3426 5.3427 5.3427 5.3427
5.3427 5.3427 5.3427 5.3427 5.3428 5.3445 5.3447 5.3448
5.6005 5.6012 5.6017 5.6019 5.6020 5.6022 5.6027 5.6033
5.7817 5.7821 5.7822 5.7824 5.7832 5.7833 5.7834 5.7838
5.8484 5.8487 5.8488 5.8493 5.8493 5.8498 5.8500 5.8501
6.2204 6.2235 6.2237 6.2237 6.2237 6.2237 6.2239 6.2266
6.3023 6.3036 6.3038 6.3042 6.3051 6.3051 6.3052 6.3052
6.3052 6.3052 6.3052 6.3053 6.3062 6.3065 6.3067 6.3083
6.5094 6.5102 6.5103 6.5111 6.7263 6.7271 6.7278 6.7279
6.7280 6.7281 6.7288 6.7295 6.7900 6.7911 6.7913 6.7917
6.7924 6.7924 6.7924 6.7925 6.7926 6.7926 6.7927 6.7927
6.7934 6.7938 6.7941 6.7952 7.2588 7.2601 7.2607 7.2620
7.3124 7.3143 7.3150 7.3152 7.3152 7.3152 7.3153 7.3153
7.3154 7.3154 7.3155 7.3155 7.3156 7.3157 7.3165 7.3183
7.6775 7.6789 7.6796 7.6796 7.6796 7.6796 7.6802 7.6817
8.0847 8.0853 8.0856 8.0857 8.0858 8.0859 8.0862 8.0868
8.2575 8.2577 8.2588 8.2595 8.2598 8.2599 8.2599 8.2599
8.2599 8.2599 8.2599 8.2600 8.2603 8.2610 8.2618 8.2623
8.2960 8.2987 8.2991 8.2991 8.2991 8.2992 8.2995 8.3025
8.4153 8.4156 8.4157 8.4162 8.4165 8.4170 8.4171 8.4175
8.7270 8.7279 8.7287 8.7293 8.7345 8.7347 8.7350 8.7353
8.7353 8.7356 8.7356 8.7356 8.7356 8.7356 8.7357 8.7359
8.7359 8.7362 8.7365 8.7370 8.8916 8.8930 8.8930 8.8932
8.8939 8.8939 8.8940 8.8940 8.8940 8.8940 8.8941 8.8941
8.8948 8.8950 8.8950 8.8964 9.0115 9.0128 9.0135 9.0136
9.0138 9.0138 9.0146 9.0159 9.3371
the Fermi energy is 7.9401 ev
! total energy = -10112.79414092 Ry
total all-electron energy = -124325.345869 Ry
estimated scf accuracy < 4.1E-10 Ry
smearing contrib. (-TS) = -0.02997384 Ry
internal energy E=F+TS = -10112.76416709 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 806.19921455 Ry
hartree contribution = 1.49777980 Ry
xc contribution = -662.36370869 Ry
ewald contribution = -1380.23883386 Ry
one-center paw contrib. = -8877.85861889 Ry
convergence has been achieved in 42 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00092728 0.00095263
atom 2 type 1 force = 0.00000000 -0.00720574 0.00000000
atom 3 type 1 force = -0.00095264 0.00092729 0.00000000
atom 4 type 1 force = -0.00001265 -0.00021947 0.00001266
atom 5 type 1 force = 0.00000000 0.00092728 -0.00095263
atom 6 type 1 force = 0.00000000 -0.00003241 -0.00000065
atom 7 type 1 force = 0.00000863 -0.00001500 0.00003172
atom 8 type 1 force = -0.00001265 -0.00021947 -0.00001266
atom 9 type 1 force = 0.00000000 -0.00000407 -0.00000412
atom 10 type 1 force = 0.00000000 -0.00000657 0.00000000
atom 11 type 1 force = -0.00000597 -0.00000888 0.00000000
atom 12 type 1 force = -0.00000012 -0.00002032 -0.00000032
atom 13 type 1 force = 0.00000000 -0.00000407 0.00000412
atom 14 type 1 force = 0.00000000 -0.00003241 0.00000065
atom 15 type 1 force = 0.00000863 -0.00001500 -0.00003172
atom 16 type 1 force = -0.00000012 -0.00002032 0.00000032
atom 17 type 1 force = 0.00000000 0.00102184 -0.00108261
atom 18 type 1 force = 0.00000000 0.00016852 0.00000000
atom 19 type 1 force = 0.00108263 0.00102184 0.00000000
atom 20 type 1 force = -0.00003132 -0.00002404 0.00003133
atom 21 type 1 force = 0.00000000 0.00102184 0.00108261
atom 22 type 1 force = 0.00000000 0.00003429 0.00003759
atom 23 type 1 force = -0.00000775 -0.00001482 -0.00003098
atom 24 type 1 force = -0.00003132 -0.00002404 -0.00003133
atom 25 type 1 force = 0.00000000 -0.00000473 0.00000354
atom 26 type 1 force = 0.00000000 0.00002204 0.00000000
atom 27 type 1 force = 0.00000581 -0.00000936 0.00000000
atom 28 type 1 force = 0.00000910 0.00002246 0.00000683
atom 29 type 1 force = 0.00000000 -0.00000473 -0.00000354
atom 30 type 1 force = 0.00000000 0.00003429 -0.00003759
atom 31 type 1 force = -0.00000775 -0.00001482 0.00003098
atom 32 type 1 force = 0.00000910 0.00002246 -0.00000683
atom 33 type 1 force = 0.00000000 0.00003472 -0.00000412
atom 34 type 1 force = 0.00000000 0.00003078 0.00000000
atom 35 type 1 force = 0.00000411 0.00003469 -0.00000000
atom 36 type 1 force = -0.00000024 -0.00002815 0.00000017
atom 37 type 1 force = 0.00000000 0.00003472 0.00000412
atom 38 type 1 force = 0.00000000 -0.00001371 -0.00000034
atom 39 type 1 force = 0.00001661 0.00000522 0.00000687
atom 40 type 1 force = -0.00000024 -0.00002815 -0.00000017
atom 41 type 1 force = 0.00000000 -0.00001060 -0.00000906
atom 42 type 1 force = 0.00000000 0.00002334 0.00000000
atom 43 type 1 force = 0.00000156 -0.00002043 0.00000000
atom 44 type 1 force = 0.00000013 -0.00000372 0.00000004
atom 45 type 1 force = 0.00000000 -0.00001060 0.00000906
atom 46 type 1 force = 0.00000000 -0.00001371 0.00000034
atom 47 type 1 force = 0.00001661 0.00000522 -0.00000687
atom 48 type 1 force = 0.00000013 -0.00000372 -0.00000004
atom 49 type 1 force = 0.00000000 0.00003281 0.00000370
atom 50 type 1 force = 0.00000000 0.00016510 0.00000000
atom 51 type 1 force = -0.00000378 0.00003281 0.00000000
atom 52 type 1 force = 0.00003113 -0.00002824 -0.00003118
atom 53 type 1 force = 0.00000000 0.00003281 -0.00000370
atom 54 type 1 force = 0.00000000 0.00003495 -0.00003844
atom 55 type 1 force = -0.00001671 0.00000534 -0.00000703
atom 56 type 1 force = 0.00003113 -0.00002824 0.00003118
atom 57 type 1 force = 0.00000000 -0.00001025 0.00000938
atom 58 type 1 force = 0.00000000 0.00002206 0.00000000
atom 59 type 1 force = -0.00000150 -0.00002056 0.00000000
atom 60 type 1 force = -0.00000918 0.00002266 -0.00000708
atom 61 type 1 force = 0.00000000 -0.00001025 -0.00000938
atom 62 type 1 force = 0.00000000 0.00003495 0.00003844
atom 63 type 1 force = -0.00001671 0.00000534 0.00000703
atom 64 type 1 force = -0.00000918 0.00002266 0.00000708
atom 65 type 1 force = 0.00003168 -0.00001497 -0.00000864
atom 66 type 1 force = -0.00000069 -0.00003240 0.00000000
atom 67 type 1 force = -0.00000419 -0.00000404 0.00000000
atom 68 type 1 force = -0.00000035 -0.00002028 0.00000005
atom 69 type 1 force = 0.00003168 -0.00001497 0.00000864
atom 70 type 1 force = -0.00000080 -0.00003220 -0.00000080
atom 71 type 1 force = -0.00001680 0.00000222 -0.00000947
atom 72 type 1 force = -0.00000035 -0.00002028 -0.00000005
atom 73 type 1 force = -0.00000952 0.00000216 -0.00001676
atom 74 type 1 force = -0.00000046 0.00000437 0.00000000
atom 75 type 1 force = -0.00000143 -0.00001854 -0.00000000
atom 76 type 1 force = 0.00000013 0.00001313 0.00000010
atom 77 type 1 force = -0.00000952 0.00000216 0.00001676
atom 78 type 1 force = -0.00000080 -0.00003220 0.00000080
atom 79 type 1 force = -0.00001680 0.00000222 0.00000947
atom 80 type 1 force = 0.00000013 0.00001313 -0.00000010
atom 81 type 1 force = -0.00003097 -0.00001480 0.00000774
atom 82 type 1 force = 0.00003758 0.00003427 -0.00000000
atom 83 type 1 force = 0.00000352 -0.00000466 0.00000000
atom 84 type 1 force = 0.00000683 0.00002241 -0.00000912
atom 85 type 1 force = -0.00003097 -0.00001480 -0.00000774
atom 86 type 1 force = -0.00000684 0.00001535 -0.00000685
atom 87 type 1 force = 0.00001654 0.00000227 0.00000879
atom 88 type 1 force = 0.00000683 0.00002241 0.00000912
atom 89 type 1 force = 0.00000880 0.00000226 0.00001651
atom 90 type 1 force = -0.00001306 0.00000357 0.00000000
atom 91 type 1 force = 0.00000172 -0.00001813 -0.00000000
atom 92 type 1 force = -0.00000161 -0.00000088 -0.00000164
atom 93 type 1 force = 0.00000880 0.00000226 -0.00001651
atom 94 type 1 force = -0.00000684 0.00001535 0.00000685
atom 95 type 1 force = 0.00001654 0.00000227 -0.00000879
atom 96 type 1 force = -0.00000161 -0.00000088 0.00000164
atom 97 type 1 force = 0.00000682 0.00000516 -0.00001663
atom 98 type 1 force = -0.00000044 -0.00001378 0.00000000
atom 99 type 1 force = -0.00000909 -0.00001073 0.00000000
atom 100 type 1 force = -0.00000000 -0.00000377 -0.00000019
atom 101 type 1 force = 0.00000682 0.00000516 0.00001663
atom 102 type 1 force = 0.00000012 -0.00001089 0.00000023
atom 103 type 1 force = -0.00000324 0.00000842 -0.00000196
atom 104 type 1 force = -0.00000000 -0.00000377 0.00000019
atom 105 type 1 force = -0.00000202 0.00000847 -0.00000322
atom 106 type 1 force = 0.00000007 -0.00001787 0.00000000
atom 107 type 1 force = 0.00000961 0.00004280 -0.00000000
atom 108 type 1 force = 0.00000038 -0.00003639 0.00000043
atom 109 type 1 force = -0.00000202 0.00000847 0.00000322
atom 110 type 1 force = 0.00000012 -0.00001089 -0.00000023
atom 111 type 1 force = -0.00000324 0.00000842 0.00000196
atom 112 type 1 force = 0.00000038 -0.00003639 -0.00000043
atom 113 type 1 force = -0.00000714 0.00000536 0.00001663
atom 114 type 1 force = -0.00003851 0.00003503 0.00000000
atom 115 type 1 force = 0.00000938 -0.00001021 0.00000000
atom 116 type 1 force = -0.00000712 0.00002272 0.00000915
atom 117 type 1 force = -0.00000714 0.00000536 -0.00001663
atom 118 type 1 force = 0.00000638 0.00001643 0.00000647
atom 119 type 1 force = 0.00000270 0.00000840 0.00000142
atom 120 type 1 force = -0.00000712 0.00002272 -0.00000915
atom 121 type 1 force = 0.00000132 0.00000841 0.00000277
atom 122 type 1 force = 0.00001270 0.00000400 0.00000000
atom 123 type 1 force = -0.00000921 0.00004233 -0.00000000
atom 124 type 1 force = 0.00000167 -0.00000041 0.00000175
atom 125 type 1 force = 0.00000132 0.00000841 -0.00000277
atom 126 type 1 force = 0.00000638 0.00001643 -0.00000647
atom 127 type 1 force = 0.00000270 0.00000840 -0.00000142
atom 128 type 1 force = 0.00000167 -0.00000041 -0.00000175
atom 129 type 1 force = 0.00000000 -0.00000882 0.00000592
atom 130 type 1 force = 0.00000000 -0.00000651 0.00000000
atom 131 type 1 force = 0.00000419 -0.00000404 0.00000000
atom 132 type 1 force = 0.00000035 -0.00002028 0.00000005
atom 133 type 1 force = 0.00000000 -0.00000882 -0.00000592
atom 134 type 1 force = 0.00000000 0.00000444 -0.00000043
atom 135 type 1 force = 0.00001680 0.00000222 -0.00000947
atom 136 type 1 force = 0.00000035 -0.00002028 -0.00000005
atom 137 type 1 force = 0.00000000 -0.00001850 -0.00000140
atom 138 type 1 force = 0.00000000 0.00003894 0.00000000
atom 139 type 1 force = 0.00000143 -0.00001854 0.00000000
atom 140 type 1 force = -0.00000013 0.00001313 0.00000010
atom 141 type 1 force = 0.00000000 -0.00001850 0.00000140
atom 142 type 1 force = 0.00000000 0.00000444 0.00000043
atom 143 type 1 force = 0.00001680 0.00000222 0.00000947
atom 144 type 1 force = -0.00000013 0.00001313 -0.00000010
atom 145 type 1 force = 0.00000000 -0.00000931 -0.00000588
atom 146 type 1 force = 0.00000000 0.00002201 0.00000000
atom 147 type 1 force = -0.00000352 -0.00000466 -0.00000000
atom 148 type 1 force = -0.00000683 0.00002241 -0.00000912
atom 149 type 1 force = 0.00000000 -0.00000931 0.00000588
atom 150 type 1 force = 0.00000000 0.00000352 -0.00001304
atom 151 type 1 force = -0.00001654 0.00000227 0.00000879
atom 152 type 1 force = -0.00000683 0.00002241 0.00000912
atom 153 type 1 force = 0.00000000 -0.00001813 0.00000168
atom 154 type 1 force = 0.00000000 -0.00002560 0.00000000
atom 155 type 1 force = -0.00000172 -0.00001813 0.00000000
atom 156 type 1 force = 0.00000161 -0.00000088 -0.00000164
atom 157 type 1 force = 0.00000000 -0.00001813 -0.00000168
atom 158 type 1 force = 0.00000000 0.00000352 0.00001304
atom 159 type 1 force = -0.00001654 0.00000227 -0.00000879
atom 160 type 1 force = 0.00000161 -0.00000088 0.00000164
atom 161 type 1 force = 0.00000000 -0.00002055 -0.00000160
atom 162 type 1 force = 0.00000000 0.00002331 0.00000000
atom 163 type 1 force = 0.00000909 -0.00001073 0.00000000
atom 164 type 1 force = 0.00000000 -0.00000377 -0.00000019
atom 165 type 1 force = 0.00000000 -0.00002055 0.00000160
atom 166 type 1 force = 0.00000000 -0.00001792 0.00000016
atom 167 type 1 force = 0.00000324 0.00000842 -0.00000196
atom 168 type 1 force = 0.00000000 -0.00000377 0.00000019
atom 169 type 1 force = 0.00000000 0.00004278 0.00000962
atom 170 type 1 force = 0.00000000 -0.00008362 0.00000000
atom 171 type 1 force = -0.00000961 0.00004280 0.00000000
atom 172 type 1 force = -0.00000038 -0.00003639 0.00000043
atom 173 type 1 force = 0.00000000 0.00004278 -0.00000962
atom 174 type 1 force = 0.00000000 -0.00001792 -0.00000016
atom 175 type 1 force = 0.00000324 0.00000842 0.00000196
atom 176 type 1 force = -0.00000038 -0.00003639 -0.00000043
atom 177 type 1 force = 0.00000000 -0.00002055 0.00000148
atom 178 type 1 force = 0.00000000 0.00002210 0.00000000
atom 179 type 1 force = -0.00000938 -0.00001021 0.00000000
atom 180 type 1 force = 0.00000712 0.00002272 0.00000915
atom 181 type 1 force = 0.00000000 -0.00002055 -0.00000148
atom 182 type 1 force = 0.00000000 0.00000404 0.00001276
atom 183 type 1 force = -0.00000270 0.00000840 0.00000142
atom 184 type 1 force = 0.00000712 0.00002272 -0.00000915
atom 185 type 1 force = 0.00000000 0.00004232 -0.00000913
atom 186 type 1 force = 0.00000000 -0.00002584 0.00000000
atom 187 type 1 force = 0.00000921 0.00004233 0.00000000
atom 188 type 1 force = -0.00000167 -0.00000041 0.00000175
atom 189 type 1 force = 0.00000000 0.00004232 0.00000913
atom 190 type 1 force = 0.00000000 0.00000404 -0.00001276
atom 191 type 1 force = -0.00000270 0.00000840 -0.00000142
atom 192 type 1 force = -0.00000167 -0.00000041 -0.00000175
atom 193 type 1 force = -0.00003168 -0.00001497 -0.00000864
atom 194 type 1 force = 0.00000069 -0.00003240 0.00000000
atom 195 type 1 force = 0.00095264 0.00092729 -0.00000000
atom 196 type 1 force = 0.00001265 -0.00021947 0.00001266
atom 197 type 1 force = -0.00003168 -0.00001497 0.00000864
atom 198 type 1 force = 0.00000080 -0.00003220 -0.00000080
atom 199 type 1 force = -0.00000863 -0.00001500 0.00003172
atom 200 type 1 force = 0.00001265 -0.00021947 -0.00001266
atom 201 type 1 force = 0.00000952 0.00000216 -0.00001676
atom 202 type 1 force = 0.00000046 0.00000437 0.00000000
atom 203 type 1 force = 0.00000597 -0.00000888 0.00000000
atom 204 type 1 force = 0.00000012 -0.00002032 -0.00000032
atom 205 type 1 force = 0.00000952 0.00000216 0.00001676
atom 206 type 1 force = 0.00000080 -0.00003220 0.00000080
atom 207 type 1 force = -0.00000863 -0.00001500 -0.00003172
atom 208 type 1 force = 0.00000012 -0.00002032 0.00000032
atom 209 type 1 force = 0.00003097 -0.00001480 0.00000774
atom 210 type 1 force = -0.00003758 0.00003427 0.00000000
atom 211 type 1 force = -0.00108263 0.00102184 0.00000000
atom 212 type 1 force = 0.00003132 -0.00002404 0.00003133
atom 213 type 1 force = 0.00003097 -0.00001480 -0.00000774
atom 214 type 1 force = 0.00000684 0.00001535 -0.00000685
atom 215 type 1 force = 0.00000775 -0.00001482 -0.00003098
atom 216 type 1 force = 0.00003132 -0.00002404 -0.00003133
atom 217 type 1 force = -0.00000880 0.00000226 0.00001651
atom 218 type 1 force = 0.00001306 0.00000357 0.00000000
atom 219 type 1 force = -0.00000581 -0.00000936 0.00000000
atom 220 type 1 force = -0.00000910 0.00002246 0.00000683
atom 221 type 1 force = -0.00000880 0.00000226 -0.00001651
atom 222 type 1 force = 0.00000684 0.00001535 0.00000685
atom 223 type 1 force = 0.00000775 -0.00001482 0.00003098
atom 224 type 1 force = -0.00000910 0.00002246 -0.00000683
atom 225 type 1 force = -0.00000682 0.00000516 -0.00001663
atom 226 type 1 force = 0.00000044 -0.00001378 0.00000000
atom 227 type 1 force = -0.00000411 0.00003469 0.00000000
atom 228 type 1 force = 0.00000024 -0.00002815 0.00000017
atom 229 type 1 force = -0.00000682 0.00000516 0.00001663
atom 230 type 1 force = -0.00000012 -0.00001089 0.00000023
atom 231 type 1 force = -0.00001661 0.00000522 0.00000687
atom 232 type 1 force = 0.00000024 -0.00002815 -0.00000017
atom 233 type 1 force = 0.00000202 0.00000847 -0.00000322
atom 234 type 1 force = -0.00000007 -0.00001787 -0.00000000
atom 235 type 1 force = -0.00000156 -0.00002043 0.00000000
atom 236 type 1 force = -0.00000013 -0.00000372 0.00000004
atom 237 type 1 force = 0.00000202 0.00000847 0.00000322
atom 238 type 1 force = -0.00000012 -0.00001089 -0.00000023
atom 239 type 1 force = -0.00001661 0.00000522 -0.00000687
atom 240 type 1 force = -0.00000013 -0.00000372 -0.00000004
atom 241 type 1 force = 0.00000714 0.00000536 0.00001663
atom 242 type 1 force = 0.00003851 0.00003503 0.00000000
atom 243 type 1 force = 0.00000378 0.00003281 0.00000000
atom 244 type 1 force = -0.00003113 -0.00002824 -0.00003118
atom 245 type 1 force = 0.00000714 0.00000536 -0.00001663
atom 246 type 1 force = -0.00000638 0.00001643 0.00000647
atom 247 type 1 force = 0.00001671 0.00000534 -0.00000703
atom 248 type 1 force = -0.00003113 -0.00002824 0.00003118
atom 249 type 1 force = -0.00000132 0.00000841 0.00000277
atom 250 type 1 force = -0.00001270 0.00000400 0.00000000
atom 251 type 1 force = 0.00000150 -0.00002056 -0.00000000
atom 252 type 1 force = 0.00000918 0.00002266 -0.00000708
atom 253 type 1 force = -0.00000132 0.00000841 -0.00000277
atom 254 type 1 force = -0.00000638 0.00001643 -0.00000647
atom 255 type 1 force = 0.00001671 0.00000534 0.00000703
atom 256 type 1 force = 0.00000918 0.00002266 0.00000708
Total force = 0.008262 Total SCF correction = 0.000036
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.39
-0.00002303 0.00000000 0.00000000 -3.39 0.00 0.00
0.00000000 -0.00002301 0.00000000 0.00 -3.39 0.00
0.00000000 0.00000000 -0.00002303 0.00 0.00 -3.39
Writing all to output data dir ./tmp/al256_paw.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 78.04s CPU 80.99s WALL ( 1 calls)
electrons : 5067.20s CPU 5189.50s WALL ( 1 calls)
forces : 50.36s CPU 51.89s WALL ( 1 calls)
stress : 161.03s CPU 163.35s WALL ( 1 calls)
Called by init_run:
wfcinit : 66.58s CPU 69.03s WALL ( 1 calls)
potinit : 3.33s CPU 3.56s WALL ( 1 calls)
hinit0 : 0.97s CPU 1.03s WALL ( 1 calls)
Called by electrons:
c_bands : 4239.36s CPU 4328.47s WALL ( 43 calls)
sum_band : 662.44s CPU 683.88s WALL ( 43 calls)
v_of_rho : 50.72s CPU 55.88s WALL ( 43 calls)
newd : 27.72s CPU 33.50s WALL ( 43 calls)
PAW_pot : 78.93s CPU 79.35s WALL ( 43 calls)
mix_rho : 4.61s CPU 4.89s WALL ( 43 calls)
Called by c_bands:
init_us_2 : 175.84s CPU 179.05s WALL ( 88 calls)
cegterg : 3605.27s CPU 3690.58s WALL ( 43 calls)
Called by *egterg:
cdiaghg : 102.14s CPU 105.27s WALL ( 221 calls)
h_psi : 2243.02s CPU 2303.43s WALL ( 223 calls)
s_psi : 728.44s CPU 737.40s WALL ( 223 calls)
g_psi : 4.47s CPU 4.51s WALL ( 179 calls)
Called by h_psi:
h_psi:calbec : 686.88s CPU 693.89s WALL ( 223 calls)
vloc_psi : 820.81s CPU 864.06s WALL ( 223 calls)
add_vuspsi : 727.10s CPU 733.51s WALL ( 223 calls)
General routines
calbec : 1046.46s CPU 1057.17s WALL ( 283 calls)
fft : 33.94s CPU 38.31s WALL ( 583 calls)
ffts : 1.59s CPU 1.72s WALL ( 86 calls)
fftw : 680.46s CPU 726.37s WALL ( 121309 calls)
interpolate : 4.21s CPU 4.60s WALL ( 43 calls)
Parallel routines
PWSCF : 1h29m CPU 1h31m WALL
This run was terminated on: 0:34: 2 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
최종 개선본 출력 — E = -10112.79414092 Ry · SCF 42회 · 4140.0 s · |F|max 0.007206
Program PWSCF v.7.6 starts on 20Oct2026 at 7:16:49
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161184 MiB available memory on the printing compute node when the environment starts
Reading input from al256_paw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 8
R & G space division: proc/nbgrp/npool/nimage = 5
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 3581 1793 477 360363 127343 17531
Max 3581 1795 477 360363 127343 17531
Sum 17905 8969 2385 1801815 636715 87655
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 30.6136 a.u.
unit-cell volume = 28690.7331 (a.u.)^3
number of atoms/cell = 256
number of atomic types = 1
number of electrons = 768.00
number of Kohn-Sham states= 461
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 30.613563 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Al read from file:
/home/mino/fq/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 502b6b27b9c6270cab5dd1084b96fa6d
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1135 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
4 Sym. Ops. (no inversion) found ( 2 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.0000000 0.1275000 0.1250000 )
3 Al tau( 3) = ( 0.1250000 0.0000000 0.1250000 )
4 Al tau( 4) = ( 0.1250000 0.1250000 0.0000000 )
5 Al tau( 5) = ( 0.0000000 0.0000000 0.2500000 )
6 Al tau( 6) = ( 0.0000000 0.1250000 0.3750000 )
7 Al tau( 7) = ( 0.1250000 0.0000000 0.3750000 )
8 Al tau( 8) = ( 0.1250000 0.1250000 0.2500000 )
9 Al tau( 9) = ( 0.0000000 0.0000000 0.5000000 )
10 Al tau( 10) = ( 0.0000000 0.1250000 0.6250000 )
11 Al tau( 11) = ( 0.1250000 0.0000000 0.6250000 )
12 Al tau( 12) = ( 0.1250000 0.1250000 0.5000000 )
13 Al tau( 13) = ( 0.0000000 0.0000000 0.7500000 )
14 Al tau( 14) = ( 0.0000000 0.1250000 0.8750000 )
15 Al tau( 15) = ( 0.1250000 0.0000000 0.8750000 )
16 Al tau( 16) = ( 0.1250000 0.1250000 0.7500000 )
17 Al tau( 17) = ( 0.0000000 0.2500000 0.0000000 )
18 Al tau( 18) = ( 0.0000000 0.3750000 0.1250000 )
19 Al tau( 19) = ( 0.1250000 0.2500000 0.1250000 )
20 Al tau( 20) = ( 0.1250000 0.3750000 0.0000000 )
21 Al tau( 21) = ( 0.0000000 0.2500000 0.2500000 )
22 Al tau( 22) = ( 0.0000000 0.3750000 0.3750000 )
23 Al tau( 23) = ( 0.1250000 0.2500000 0.3750000 )
24 Al tau( 24) = ( 0.1250000 0.3750000 0.2500000 )
25 Al tau( 25) = ( 0.0000000 0.2500000 0.5000000 )
26 Al tau( 26) = ( 0.0000000 0.3750000 0.6250000 )
27 Al tau( 27) = ( 0.1250000 0.2500000 0.6250000 )
28 Al tau( 28) = ( 0.1250000 0.3750000 0.5000000 )
29 Al tau( 29) = ( 0.0000000 0.2500000 0.7500000 )
30 Al tau( 30) = ( 0.0000000 0.3750000 0.8750000 )
31 Al tau( 31) = ( 0.1250000 0.2500000 0.8750000 )
32 Al tau( 32) = ( 0.1250000 0.3750000 0.7500000 )
33 Al tau( 33) = ( 0.0000000 0.5000000 0.0000000 )
34 Al tau( 34) = ( 0.0000000 0.6250000 0.1250000 )
35 Al tau( 35) = ( 0.1250000 0.5000000 0.1250000 )
36 Al tau( 36) = ( 0.1250000 0.6250000 0.0000000 )
37 Al tau( 37) = ( 0.0000000 0.5000000 0.2500000 )
38 Al tau( 38) = ( 0.0000000 0.6250000 0.3750000 )
39 Al tau( 39) = ( 0.1250000 0.5000000 0.3750000 )
40 Al tau( 40) = ( 0.1250000 0.6250000 0.2500000 )
41 Al tau( 41) = ( 0.0000000 0.5000000 0.5000000 )
42 Al tau( 42) = ( 0.0000000 0.6250000 0.6250000 )
43 Al tau( 43) = ( 0.1250000 0.5000000 0.6250000 )
44 Al tau( 44) = ( 0.1250000 0.6250000 0.5000000 )
45 Al tau( 45) = ( 0.0000000 0.5000000 0.7500000 )
46 Al tau( 46) = ( 0.0000000 0.6250000 0.8750000 )
47 Al tau( 47) = ( 0.1250000 0.5000000 0.8750000 )
48 Al tau( 48) = ( 0.1250000 0.6250000 0.7500000 )
49 Al tau( 49) = ( 0.0000000 0.7500000 0.0000000 )
50 Al tau( 50) = ( 0.0000000 0.8750000 0.1250000 )
51 Al tau( 51) = ( 0.1250000 0.7500000 0.1250000 )
52 Al tau( 52) = ( 0.1250000 0.8750000 0.0000000 )
53 Al tau( 53) = ( 0.0000000 0.7500000 0.2500000 )
54 Al tau( 54) = ( 0.0000000 0.8750000 0.3750000 )
55 Al tau( 55) = ( 0.1250000 0.7500000 0.3750000 )
56 Al tau( 56) = ( 0.1250000 0.8750000 0.2500000 )
57 Al tau( 57) = ( 0.0000000 0.7500000 0.5000000 )
58 Al tau( 58) = ( 0.0000000 0.8750000 0.6250000 )
59 Al tau( 59) = ( 0.1250000 0.7500000 0.6250000 )
60 Al tau( 60) = ( 0.1250000 0.8750000 0.5000000 )
61 Al tau( 61) = ( 0.0000000 0.7500000 0.7500000 )
62 Al tau( 62) = ( 0.0000000 0.8750000 0.8750000 )
63 Al tau( 63) = ( 0.1250000 0.7500000 0.8750000 )
64 Al tau( 64) = ( 0.1250000 0.8750000 0.7500000 )
65 Al tau( 65) = ( 0.2500000 0.0000000 0.0000000 )
66 Al tau( 66) = ( 0.2500000 0.1250000 0.1250000 )
67 Al tau( 67) = ( 0.3750000 0.0000000 0.1250000 )
68 Al tau( 68) = ( 0.3750000 0.1250000 0.0000000 )
69 Al tau( 69) = ( 0.2500000 0.0000000 0.2500000 )
70 Al tau( 70) = ( 0.2500000 0.1250000 0.3750000 )
71 Al tau( 71) = ( 0.3750000 0.0000000 0.3750000 )
72 Al tau( 72) = ( 0.3750000 0.1250000 0.2500000 )
73 Al tau( 73) = ( 0.2500000 0.0000000 0.5000000 )
74 Al tau( 74) = ( 0.2500000 0.1250000 0.6250000 )
75 Al tau( 75) = ( 0.3750000 0.0000000 0.6250000 )
76 Al tau( 76) = ( 0.3750000 0.1250000 0.5000000 )
77 Al tau( 77) = ( 0.2500000 0.0000000 0.7500000 )
78 Al tau( 78) = ( 0.2500000 0.1250000 0.8750000 )
79 Al tau( 79) = ( 0.3750000 0.0000000 0.8750000 )
80 Al tau( 80) = ( 0.3750000 0.1250000 0.7500000 )
81 Al tau( 81) = ( 0.2500000 0.2500000 0.0000000 )
82 Al tau( 82) = ( 0.2500000 0.3750000 0.1250000 )
83 Al tau( 83) = ( 0.3750000 0.2500000 0.1250000 )
84 Al tau( 84) = ( 0.3750000 0.3750000 0.0000000 )
85 Al tau( 85) = ( 0.2500000 0.2500000 0.2500000 )
86 Al tau( 86) = ( 0.2500000 0.3750000 0.3750000 )
87 Al tau( 87) = ( 0.3750000 0.2500000 0.3750000 )
88 Al tau( 88) = ( 0.3750000 0.3750000 0.2500000 )
89 Al tau( 89) = ( 0.2500000 0.2500000 0.5000000 )
90 Al tau( 90) = ( 0.2500000 0.3750000 0.6250000 )
91 Al tau( 91) = ( 0.3750000 0.2500000 0.6250000 )
92 Al tau( 92) = ( 0.3750000 0.3750000 0.5000000 )
93 Al tau( 93) = ( 0.2500000 0.2500000 0.7500000 )
94 Al tau( 94) = ( 0.2500000 0.3750000 0.8750000 )
95 Al tau( 95) = ( 0.3750000 0.2500000 0.8750000 )
96 Al tau( 96) = ( 0.3750000 0.3750000 0.7500000 )
97 Al tau( 97) = ( 0.2500000 0.5000000 0.0000000 )
98 Al tau( 98) = ( 0.2500000 0.6250000 0.1250000 )
99 Al tau( 99) = ( 0.3750000 0.5000000 0.1250000 )
100 Al tau( 100) = ( 0.3750000 0.6250000 0.0000000 )
101 Al tau( 101) = ( 0.2500000 0.5000000 0.2500000 )
102 Al tau( 102) = ( 0.2500000 0.6250000 0.3750000 )
103 Al tau( 103) = ( 0.3750000 0.5000000 0.3750000 )
104 Al tau( 104) = ( 0.3750000 0.6250000 0.2500000 )
105 Al tau( 105) = ( 0.2500000 0.5000000 0.5000000 )
106 Al tau( 106) = ( 0.2500000 0.6250000 0.6250000 )
107 Al tau( 107) = ( 0.3750000 0.5000000 0.6250000 )
108 Al tau( 108) = ( 0.3750000 0.6250000 0.5000000 )
109 Al tau( 109) = ( 0.2500000 0.5000000 0.7500000 )
110 Al tau( 110) = ( 0.2500000 0.6250000 0.8750000 )
111 Al tau( 111) = ( 0.3750000 0.5000000 0.8750000 )
112 Al tau( 112) = ( 0.3750000 0.6250000 0.7500000 )
113 Al tau( 113) = ( 0.2500000 0.7500000 0.0000000 )
114 Al tau( 114) = ( 0.2500000 0.8750000 0.1250000 )
115 Al tau( 115) = ( 0.3750000 0.7500000 0.1250000 )
116 Al tau( 116) = ( 0.3750000 0.8750000 0.0000000 )
117 Al tau( 117) = ( 0.2500000 0.7500000 0.2500000 )
118 Al tau( 118) = ( 0.2500000 0.8750000 0.3750000 )
119 Al tau( 119) = ( 0.3750000 0.7500000 0.3750000 )
120 Al tau( 120) = ( 0.3750000 0.8750000 0.2500000 )
121 Al tau( 121) = ( 0.2500000 0.7500000 0.5000000 )
122 Al tau( 122) = ( 0.2500000 0.8750000 0.6250000 )
123 Al tau( 123) = ( 0.3750000 0.7500000 0.6250000 )
124 Al tau( 124) = ( 0.3750000 0.8750000 0.5000000 )
125 Al tau( 125) = ( 0.2500000 0.7500000 0.7500000 )
126 Al tau( 126) = ( 0.2500000 0.8750000 0.8750000 )
127 Al tau( 127) = ( 0.3750000 0.7500000 0.8750000 )
128 Al tau( 128) = ( 0.3750000 0.8750000 0.7500000 )
129 Al tau( 129) = ( 0.5000000 0.0000000 0.0000000 )
130 Al tau( 130) = ( 0.5000000 0.1250000 0.1250000 )
131 Al tau( 131) = ( 0.6250000 0.0000000 0.1250000 )
132 Al tau( 132) = ( 0.6250000 0.1250000 0.0000000 )
133 Al tau( 133) = ( 0.5000000 0.0000000 0.2500000 )
134 Al tau( 134) = ( 0.5000000 0.1250000 0.3750000 )
135 Al tau( 135) = ( 0.6250000 0.0000000 0.3750000 )
136 Al tau( 136) = ( 0.6250000 0.1250000 0.2500000 )
137 Al tau( 137) = ( 0.5000000 0.0000000 0.5000000 )
138 Al tau( 138) = ( 0.5000000 0.1250000 0.6250000 )
139 Al tau( 139) = ( 0.6250000 0.0000000 0.6250000 )
140 Al tau( 140) = ( 0.6250000 0.1250000 0.5000000 )
141 Al tau( 141) = ( 0.5000000 0.0000000 0.7500000 )
142 Al tau( 142) = ( 0.5000000 0.1250000 0.8750000 )
143 Al tau( 143) = ( 0.6250000 0.0000000 0.8750000 )
144 Al tau( 144) = ( 0.6250000 0.1250000 0.7500000 )
145 Al tau( 145) = ( 0.5000000 0.2500000 0.0000000 )
146 Al tau( 146) = ( 0.5000000 0.3750000 0.1250000 )
147 Al tau( 147) = ( 0.6250000 0.2500000 0.1250000 )
148 Al tau( 148) = ( 0.6250000 0.3750000 0.0000000 )
149 Al tau( 149) = ( 0.5000000 0.2500000 0.2500000 )
150 Al tau( 150) = ( 0.5000000 0.3750000 0.3750000 )
151 Al tau( 151) = ( 0.6250000 0.2500000 0.3750000 )
152 Al tau( 152) = ( 0.6250000 0.3750000 0.2500000 )
153 Al tau( 153) = ( 0.5000000 0.2500000 0.5000000 )
154 Al tau( 154) = ( 0.5000000 0.3750000 0.6250000 )
155 Al tau( 155) = ( 0.6250000 0.2500000 0.6250000 )
156 Al tau( 156) = ( 0.6250000 0.3750000 0.5000000 )
157 Al tau( 157) = ( 0.5000000 0.2500000 0.7500000 )
158 Al tau( 158) = ( 0.5000000 0.3750000 0.8750000 )
159 Al tau( 159) = ( 0.6250000 0.2500000 0.8750000 )
160 Al tau( 160) = ( 0.6250000 0.3750000 0.7500000 )
161 Al tau( 161) = ( 0.5000000 0.5000000 0.0000000 )
162 Al tau( 162) = ( 0.5000000 0.6250000 0.1250000 )
163 Al tau( 163) = ( 0.6250000 0.5000000 0.1250000 )
164 Al tau( 164) = ( 0.6250000 0.6250000 0.0000000 )
165 Al tau( 165) = ( 0.5000000 0.5000000 0.2500000 )
166 Al tau( 166) = ( 0.5000000 0.6250000 0.3750000 )
167 Al tau( 167) = ( 0.6250000 0.5000000 0.3750000 )
168 Al tau( 168) = ( 0.6250000 0.6250000 0.2500000 )
169 Al tau( 169) = ( 0.5000000 0.5000000 0.5000000 )
170 Al tau( 170) = ( 0.5000000 0.6250000 0.6250000 )
171 Al tau( 171) = ( 0.6250000 0.5000000 0.6250000 )
172 Al tau( 172) = ( 0.6250000 0.6250000 0.5000000 )
173 Al tau( 173) = ( 0.5000000 0.5000000 0.7500000 )
174 Al tau( 174) = ( 0.5000000 0.6250000 0.8750000 )
175 Al tau( 175) = ( 0.6250000 0.5000000 0.8750000 )
176 Al tau( 176) = ( 0.6250000 0.6250000 0.7500000 )
177 Al tau( 177) = ( 0.5000000 0.7500000 0.0000000 )
178 Al tau( 178) = ( 0.5000000 0.8750000 0.1250000 )
179 Al tau( 179) = ( 0.6250000 0.7500000 0.1250000 )
180 Al tau( 180) = ( 0.6250000 0.8750000 0.0000000 )
181 Al tau( 181) = ( 0.5000000 0.7500000 0.2500000 )
182 Al tau( 182) = ( 0.5000000 0.8750000 0.3750000 )
183 Al tau( 183) = ( 0.6250000 0.7500000 0.3750000 )
184 Al tau( 184) = ( 0.6250000 0.8750000 0.2500000 )
185 Al tau( 185) = ( 0.5000000 0.7500000 0.5000000 )
186 Al tau( 186) = ( 0.5000000 0.8750000 0.6250000 )
187 Al tau( 187) = ( 0.6250000 0.7500000 0.6250000 )
188 Al tau( 188) = ( 0.6250000 0.8750000 0.5000000 )
189 Al tau( 189) = ( 0.5000000 0.7500000 0.7500000 )
190 Al tau( 190) = ( 0.5000000 0.8750000 0.8750000 )
191 Al tau( 191) = ( 0.6250000 0.7500000 0.8750000 )
192 Al tau( 192) = ( 0.6250000 0.8750000 0.7500000 )
193 Al tau( 193) = ( 0.7500000 0.0000000 0.0000000 )
194 Al tau( 194) = ( 0.7500000 0.1250000 0.1250000 )
195 Al tau( 195) = ( 0.8750000 0.0000000 0.1250000 )
196 Al tau( 196) = ( 0.8750000 0.1250000 0.0000000 )
197 Al tau( 197) = ( 0.7500000 0.0000000 0.2500000 )
198 Al tau( 198) = ( 0.7500000 0.1250000 0.3750000 )
199 Al tau( 199) = ( 0.8750000 0.0000000 0.3750000 )
200 Al tau( 200) = ( 0.8750000 0.1250000 0.2500000 )
201 Al tau( 201) = ( 0.7500000 0.0000000 0.5000000 )
202 Al tau( 202) = ( 0.7500000 0.1250000 0.6250000 )
203 Al tau( 203) = ( 0.8750000 0.0000000 0.6250000 )
204 Al tau( 204) = ( 0.8750000 0.1250000 0.5000000 )
205 Al tau( 205) = ( 0.7500000 0.0000000 0.7500000 )
206 Al tau( 206) = ( 0.7500000 0.1250000 0.8750000 )
207 Al tau( 207) = ( 0.8750000 0.0000000 0.8750000 )
208 Al tau( 208) = ( 0.8750000 0.1250000 0.7500000 )
209 Al tau( 209) = ( 0.7500000 0.2500000 0.0000000 )
210 Al tau( 210) = ( 0.7500000 0.3750000 0.1250000 )
211 Al tau( 211) = ( 0.8750000 0.2500000 0.1250000 )
212 Al tau( 212) = ( 0.8750000 0.3750000 0.0000000 )
213 Al tau( 213) = ( 0.7500000 0.2500000 0.2500000 )
214 Al tau( 214) = ( 0.7500000 0.3750000 0.3750000 )
215 Al tau( 215) = ( 0.8750000 0.2500000 0.3750000 )
216 Al tau( 216) = ( 0.8750000 0.3750000 0.2500000 )
217 Al tau( 217) = ( 0.7500000 0.2500000 0.5000000 )
218 Al tau( 218) = ( 0.7500000 0.3750000 0.6250000 )
219 Al tau( 219) = ( 0.8750000 0.2500000 0.6250000 )
220 Al tau( 220) = ( 0.8750000 0.3750000 0.5000000 )
221 Al tau( 221) = ( 0.7500000 0.2500000 0.7500000 )
222 Al tau( 222) = ( 0.7500000 0.3750000 0.8750000 )
223 Al tau( 223) = ( 0.8750000 0.2500000 0.8750000 )
224 Al tau( 224) = ( 0.8750000 0.3750000 0.7500000 )
225 Al tau( 225) = ( 0.7500000 0.5000000 0.0000000 )
226 Al tau( 226) = ( 0.7500000 0.6250000 0.1250000 )
227 Al tau( 227) = ( 0.8750000 0.5000000 0.1250000 )
228 Al tau( 228) = ( 0.8750000 0.6250000 0.0000000 )
229 Al tau( 229) = ( 0.7500000 0.5000000 0.2500000 )
230 Al tau( 230) = ( 0.7500000 0.6250000 0.3750000 )
231 Al tau( 231) = ( 0.8750000 0.5000000 0.3750000 )
232 Al tau( 232) = ( 0.8750000 0.6250000 0.2500000 )
233 Al tau( 233) = ( 0.7500000 0.5000000 0.5000000 )
234 Al tau( 234) = ( 0.7500000 0.6250000 0.6250000 )
235 Al tau( 235) = ( 0.8750000 0.5000000 0.6250000 )
236 Al tau( 236) = ( 0.8750000 0.6250000 0.5000000 )
237 Al tau( 237) = ( 0.7500000 0.5000000 0.7500000 )
238 Al tau( 238) = ( 0.7500000 0.6250000 0.8750000 )
239 Al tau( 239) = ( 0.8750000 0.5000000 0.8750000 )
240 Al tau( 240) = ( 0.8750000 0.6250000 0.7500000 )
241 Al tau( 241) = ( 0.7500000 0.7500000 0.0000000 )
242 Al tau( 242) = ( 0.7500000 0.8750000 0.1250000 )
243 Al tau( 243) = ( 0.8750000 0.7500000 0.1250000 )
244 Al tau( 244) = ( 0.8750000 0.8750000 0.0000000 )
245 Al tau( 245) = ( 0.7500000 0.7500000 0.2500000 )
246 Al tau( 246) = ( 0.7500000 0.8750000 0.3750000 )
247 Al tau( 247) = ( 0.8750000 0.7500000 0.3750000 )
248 Al tau( 248) = ( 0.8750000 0.8750000 0.2500000 )
249 Al tau( 249) = ( 0.7500000 0.7500000 0.5000000 )
250 Al tau( 250) = ( 0.7500000 0.8750000 0.6250000 )
251 Al tau( 251) = ( 0.8750000 0.7500000 0.6250000 )
252 Al tau( 252) = ( 0.8750000 0.8750000 0.5000000 )
253 Al tau( 253) = ( 0.7500000 0.7500000 0.7500000 )
254 Al tau( 254) = ( 0.7500000 0.8750000 0.8750000 )
255 Al tau( 255) = ( 0.8750000 0.7500000 0.8750000 )
256 Al tau( 256) = ( 0.8750000 0.8750000 0.7500000 )
number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000
k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000
k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000
k( 7) = ( -0.5000000 0.0000000 0.5000000), wk = 0.2500000
k( 8) = ( -0.5000000 0.5000000 0.0000000), wk = 0.2500000
Dense grid: 1801815 G-vectors FFT dimensions: ( 160, 160, 160)
Smooth grid: 636715 G-vectors FFT dimensions: ( 108, 108, 108)
Estimated max dynamical RAM per process > 2.13 GB
Estimated total dynamical RAM > 82.16 GB
Initial potential from superposition of free atoms
starting charge 767.4137, renormalised to 768.0000
Starting wfcs are 1024 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 67.4 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.67E-04, avg # of iterations = 7.8
total cpu time spent up to now is 280.3 secs
total energy = -10112.77518852 Ry
estimated scf accuracy < 1.35919281 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.77E-04, avg # of iterations = 1.0
total cpu time spent up to now is 349.9 secs
total energy = -10112.77550944 Ry
estimated scf accuracy < 0.10828441 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.41E-05, avg # of iterations = 12.9
total cpu time spent up to now is 484.4 secs
total energy = -10112.74878857 Ry
estimated scf accuracy < 1.02708077 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.41E-05, avg # of iterations = 6.1
total cpu time spent up to now is 575.2 secs
total energy = -10112.79020196 Ry
estimated scf accuracy < 0.01783968 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.32E-06, avg # of iterations = 6.8
total cpu time spent up to now is 674.1 secs
total energy = -10112.79345512 Ry
estimated scf accuracy < 0.00435263 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.67E-07, avg # of iterations = 5.1
total cpu time spent up to now is 765.6 secs
total energy = -10112.79364193 Ry
estimated scf accuracy < 0.00467992 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.67E-07, avg # of iterations = 5.6
total cpu time spent up to now is 854.0 secs
total energy = -10112.79355161 Ry
estimated scf accuracy < 0.01200901 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.67E-07, avg # of iterations = 2.1
total cpu time spent up to now is 931.3 secs
total energy = -10112.79401591 Ry
estimated scf accuracy < 0.00094030 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.22E-07, avg # of iterations = 4.9
total cpu time spent up to now is 1018.4 secs
total energy = -10112.79410289 Ry
estimated scf accuracy < 0.00028269 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.68E-08, avg # of iterations = 5.5
total cpu time spent up to now is 1111.0 secs
total energy = -10112.79410803 Ry
estimated scf accuracy < 0.00051548 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.68E-08, avg # of iterations = 2.1
total cpu time spent up to now is 1188.8 secs
total energy = -10112.79412764 Ry
estimated scf accuracy < 0.00009635 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 3.4
total cpu time spent up to now is 1273.3 secs
total energy = -10112.79412966 Ry
estimated scf accuracy < 0.00004568 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.95E-09, avg # of iterations = 7.9
total cpu time spent up to now is 1388.7 secs
total energy = -10112.79411549 Ry
estimated scf accuracy < 0.00056333 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.95E-09, avg # of iterations = 6.1
total cpu time spent up to now is 1486.3 secs
total energy = -10112.79413010 Ry
estimated scf accuracy < 0.00028024 Ry
iteration # 15 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.95E-09, avg # of iterations = 4.2
total cpu time spent up to now is 1570.6 secs
total energy = -10112.79413901 Ry
estimated scf accuracy < 0.00002303 Ry
iteration # 16 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.00E-09, avg # of iterations = 2.2
total cpu time spent up to now is 1647.3 secs
total energy = -10112.79413935 Ry
estimated scf accuracy < 0.00000416 Ry
iteration # 17 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.42E-10, avg # of iterations = 8.0
total cpu time spent up to now is 1772.3 secs
total energy = -10112.79413629 Ry
estimated scf accuracy < 0.00007295 Ry
iteration # 18 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.42E-10, avg # of iterations = 6.5
total cpu time spent up to now is 1881.7 secs
total energy = -10112.79414008 Ry
estimated scf accuracy < 0.00001201 Ry
iteration # 19 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.42E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1971.5 secs
total energy = -10112.79414057 Ry
estimated scf accuracy < 0.00000399 Ry
iteration # 20 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.19E-10, avg # of iterations = 5.4
total cpu time spent up to now is 2062.5 secs
total energy = -10112.79413997 Ry
estimated scf accuracy < 0.00002388 Ry
iteration # 21 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.19E-10, avg # of iterations = 3.5
total cpu time spent up to now is 2146.0 secs
total energy = -10112.79414080 Ry
estimated scf accuracy < 0.00000128 Ry
iteration # 22 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-10, avg # of iterations = 4.0
total cpu time spent up to now is 2227.7 secs
total energy = -10112.79414088 Ry
estimated scf accuracy < 0.00000044 Ry
iteration # 23 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.77E-11, avg # of iterations = 5.1
total cpu time spent up to now is 2311.8 secs
total energy = -10112.79414089 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 24 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.52E-11, avg # of iterations = 6.8
total cpu time spent up to now is 2425.2 secs
total energy = -10112.79414066 Ry
estimated scf accuracy < 0.00000476 Ry
iteration # 25 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.52E-11, avg # of iterations = 8.0
total cpu time spent up to now is 2543.4 secs
total energy = -10112.79414059 Ry
estimated scf accuracy < 0.00000500 Ry
iteration # 26 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.52E-11, avg # of iterations = 8.0
total cpu time spent up to now is 2663.7 secs
total energy = -10112.79414069 Ry
estimated scf accuracy < 0.00000579 Ry
iteration # 27 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.52E-11, avg # of iterations = 6.2
total cpu time spent up to now is 2765.6 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 28 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.13E-12, avg # of iterations = 2.6
total cpu time spent up to now is 2847.1 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 29 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.67E-12, avg # of iterations = 2.2
total cpu time spent up to now is 2924.6 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 30 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.21E-12, avg # of iterations = 5.0
total cpu time spent up to now is 3009.9 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 31 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.21E-12, avg # of iterations = 2.0
total cpu time spent up to now is 3085.8 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 7.8E-09 Ry
iteration # 32 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-12, avg # of iterations = 7.5
total cpu time spent up to now is 3202.9 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 33 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-12, avg # of iterations = 4.2
total cpu time spent up to now is 3297.8 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 34 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-12, avg # of iterations = 1.8
total cpu time spent up to now is 3371.8 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 6.1E-09 Ry
iteration # 35 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.93E-13, avg # of iterations = 2.0
total cpu time spent up to now is 3448.3 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 2.9E-09 Ry
iteration # 36 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.84E-13, avg # of iterations = 1.8
total cpu time spent up to now is 3521.8 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 1.7E-09 Ry
iteration # 37 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.24E-13, avg # of iterations = 5.8
total cpu time spent up to now is 3628.6 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 38 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.24E-13, avg # of iterations = 5.9
total cpu time spent up to now is 3732.4 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 39 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.24E-13, avg # of iterations = 5.2
total cpu time spent up to now is 3822.2 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 1.6E-09 Ry
iteration # 40 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-13, avg # of iterations = 5.9
total cpu time spent up to now is 3917.9 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 41 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-13, avg # of iterations = 5.5
total cpu time spent up to now is 4009.6 secs
total energy = -10112.79414092 Ry
estimated scf accuracy < 1.2E-09 Ry
iteration # 42 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-13, avg # of iterations = 2.0
total cpu time spent up to now is 4087.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 79597 PWs) bands (ev):
-3.2538 -2.6919 -2.6904 -2.6904 -2.6904 -2.6904 -2.6891 -2.1329
-2.1297 -2.1297 -2.1295 -2.1294 -2.1294 -2.1294 -2.1294 -2.1293
-2.1291 -2.1291 -2.1261 -1.5731 -1.5709 -1.5709 -1.5707 -1.5705
-1.5703 -1.5703 -1.5682 -1.0159 -1.0141 -1.0141 -1.0141 -1.0140
-1.0122 -0.4672 -0.4606 -0.4606 -0.4598 -0.4597 -0.4596 -0.4596
-0.4596 -0.4596 -0.4596 -0.4596 -0.4596 -0.4596 -0.4596 -0.4596
-0.4596 -0.4596 -0.4596 -0.4596 -0.4595 -0.4594 -0.4586 -0.4586
-0.4523 0.0856 0.0913 0.0913 0.0925 0.0927 0.0927 0.0927
0.0927 0.0927 0.0928 0.0928 0.0928 0.0928 0.0928 0.0928
0.0929 0.0929 0.0929 0.0929 0.0929 0.0930 0.0943 0.0943
0.1000 1.1878 1.1900 1.1900 1.1909 1.1909 1.1909 1.1909
1.1910 1.1910 1.1918 1.1918 1.1941 1.7267 1.7301 1.7301
1.7303 1.7304 1.7311 1.7334 1.7351 1.7351 1.7366 1.7370
1.7371 1.7371 1.7371 1.7371 1.7371 1.7371 1.7371 1.7371
1.7371 1.7371 1.7371 1.7372 1.7372 1.7372 1.7372 1.7377
1.7394 1.7394 1.7437 2.2681 2.2722 2.2722 2.2735 2.2735
2.2738 2.2738 2.2738 2.2738 2.2738 2.2738 2.2738 2.2738
2.2738 2.2738 2.2738 2.2739 2.2739 2.2739 2.2741 2.2742
2.2754 2.2754 2.2796 2.8099 2.8129 2.8129 2.8146 2.8147
2.8148 2.8149 2.8149 2.8150 2.8150 2.8150 2.8150 2.8151
2.8151 2.8151 2.8151 2.8152 2.8152 2.8154 2.8154 2.8155
2.8171 2.8171 2.8204 3.2700 3.2700 3.2700 3.2700 3.4683
3.4683 3.4683 3.4684 3.8869 3.8885 3.8885 3.8907 3.8908
3.8911 3.8911 3.8911 3.8911 3.8911 3.8911 3.8912 3.8912
3.8912 3.8912 3.8912 3.8912 3.8912 3.8912 3.8915 3.8916
3.8937 3.8937 3.8954 4.3087 4.3108 4.3108 4.3119 4.3125
4.3126 4.3126 4.3126 4.3126 4.3126 4.3126 4.3126 4.3126
4.3126 4.3126 4.3126 4.3127 4.3127 4.3127 4.3127 4.3133
4.3145 4.3145 4.3164 4.5550 4.5550 4.5553 4.5575 4.5576
4.5576 4.5576 4.5577 4.5577 4.5577 4.5577 4.5577 4.5577
4.5577 4.5577 4.5577 4.5577 4.5577 4.5577 4.5578 4.5579
4.5604 4.5604 4.5605 4.9306 4.9306 4.9306 5.4458 5.4458
5.4474 5.4474 5.4474 5.4474 5.4474 5.4474 5.4474 5.4475
5.4489 5.4489 5.9627 5.9627 5.9645 5.9647 5.9648 5.9648
5.9648 5.9648 5.9649 5.9651 5.9666 5.9666 6.0389 6.0389
6.0395 6.0404 6.0415 6.0416 6.0416 6.0416 6.0417 6.0417
6.0417 6.0417 6.0417 6.0417 6.0417 6.0417 6.0418 6.0418
6.0418 6.0419 6.0431 6.0439 6.0447 6.0447 6.2394 6.2394
6.2395 6.4873 6.4880 6.4880 6.4890 6.4893 6.4893 6.4893
6.4893 6.4897 6.4907 6.4907 6.4913 6.7783 6.7797 6.7804
6.7804 6.7804 6.7804 6.7804 6.7804 6.7804 6.7804 6.7810
6.7823 6.9989 6.9989 7.0011 7.0011 7.0012 7.0012 7.0012
7.0012 7.0012 7.0013 7.0033 7.0033 7.0841 7.0841 7.0851
7.0860 7.0867 7.0870 7.0870 7.0870 7.0871 7.0871 7.0871
7.0871 7.0871 7.0872 7.0872 7.0872 7.0873 7.0873 7.0873
7.0875 7.0883 7.0892 7.0903 7.0903 7.4306 7.4306 7.4313
7.4313 7.4317 7.4317 7.4317 7.4318 7.4321 7.4321 7.4327
7.4328 7.5155 7.5155 7.5186 7.5198 7.5198 7.5198 7.5200
7.5200 7.5200 7.5200 7.5200 7.5200 7.5200 7.5200 7.5200
7.5200 7.5200 7.5201 7.5201 7.5201 7.5203 7.5213 7.5246
7.5246 8.0175 8.0196 8.0196 8.0196 8.0196 8.0217 8.6677
8.6677 8.6686 8.6693 8.6703 8.6704 8.6704 8.6704 8.6704
8.6704 8.6704 8.6704 8.6705 8.6705 8.6705 8.6705 8.6706
8.6706 8.6706 8.6706 8.6715 8.6724 8.6732 8.6732 8.9133
8.9138 8.9138 8.9138 8.9138 8.9143 8.9760 8.9788 8.9798
8.9798 8.9808 8.9808 8.9808 8.9808 8.9808 8.9808 8.9808
8.9808 8.9809 8.9809 8.9809 8.9809 8.9809 8.9809 8.9809
8.9809 8.9818 8.9818 8.9829 8.9855
k = 0.0000 0.0000-0.5000 ( 79518 PWs) bands (ev):
-3.1127 -3.1127 -2.5522 -2.5501 -2.5500 -2.5500 -2.5500 -2.5500
-2.5499 -2.5479 -1.9926 -1.9899 -1.9897 -1.9896 -1.9895 -1.9895
-1.9894 -1.9893 -1.9892 -1.9866 -1.4331 -1.4317 -1.4312 -1.4312
-1.4312 -1.4312 -1.4307 -1.4295 -0.8804 -0.8757 -0.8756 -0.8753
-0.8753 -0.8753 -0.8752 -0.8752 -0.8752 -0.8752 -0.8752 -0.8751
-0.8750 -0.8747 -0.8745 -0.8702 -0.3268 -0.3227 -0.3215 -0.3214
-0.3214 -0.3213 -0.3213 -0.3213 -0.3213 -0.3213 -0.3213 -0.3212
-0.3212 -0.3211 -0.3200 -0.3158 0.2275 0.2291 0.2297 0.2301
0.2305 0.2305 0.2305 0.2305 0.2312 0.2331 0.7736 0.7773
0.7788 0.7790 0.7790 0.7790 0.7791 0.7793 0.7794 0.7796
0.7799 0.7801 0.7803 0.7803 0.7803 0.7804 0.7804 0.7804
0.7804 0.7804 0.7806 0.7815 0.7822 0.7862 1.3231 1.3254
1.3260 1.3265 1.3267 1.3268 1.3268 1.3270 1.3274 1.3275
1.3277 1.3277 1.3277 1.3281 1.3289 1.3313 1.8642 1.8663
1.8664 1.8664 1.8664 1.8664 1.8665 1.8686 2.4038 2.4069
2.4090 2.4091 2.4093 2.4093 2.4093 2.4093 2.4094 2.4094
2.4094 2.4094 2.4095 2.4097 2.4110 2.4115 2.4136 2.4137
2.4147 2.4151 2.4152 2.4152 2.4155 2.4157 2.4157 2.4158
2.4159 2.4159 2.4163 2.4174 2.4176 2.4209 2.9473 2.9492
2.9501 2.9502 2.9502 2.9502 2.9506 2.9512 2.9531 2.9532
2.9544 2.9547 2.9551 2.9552 2.9552 2.9552 2.9552 2.9552
2.9552 2.9553 2.9558 2.9561 2.9580 2.9593 3.4589 3.4590
3.4842 3.4854 3.4862 3.4869 3.4869 3.4872 3.4872 3.4872
3.4873 3.4873 3.4873 3.4876 3.4876 3.4883 3.4890 3.4904
3.9922 3.9927 3.9936 3.9937 3.9937 3.9937 3.9944 3.9951
4.0205 4.0212 4.0232 4.0233 4.0233 4.0233 4.0234 4.0234
4.0234 4.0234 4.0235 4.0235 4.0236 4.0237 4.0260 4.0264
4.5223 4.5231 4.5239 4.5240 4.5243 4.5244 4.5252 4.5259
4.5826 4.5827 4.5830 4.5833 4.5841 4.5845 4.5848 4.5850
5.0595 5.0597 5.0597 5.0597 5.0858 5.0858 5.0869 5.0871
5.0871 5.0871 5.0882 5.0882 5.1092 5.1098 5.1108 5.1110
5.1113 5.1114 5.1115 5.1115 5.1116 5.1116 5.1116 5.1117
5.1121 5.1123 5.1135 5.1142 5.5745 5.5764 5.5766 5.5766
5.5767 5.5767 5.5768 5.5787 5.5807 5.5820 5.5828 5.5828
5.5828 5.5829 5.5840 5.5848 5.6402 5.6407 5.6409 5.6417
5.6422 5.6423 5.6424 5.6424 5.6425 5.6425 5.6426 5.6427
5.6432 5.6441 5.6445 5.6448 6.0942 6.0942 6.0942 6.0942
6.1295 6.1321 6.1330 6.1330 6.1337 6.1337 6.1338 6.1338
6.1338 6.1338 6.1338 6.1338 6.1345 6.1346 6.1355 6.1381
6.3758 6.3758 6.3759 6.3759 6.6103 6.6119 6.6123 6.6123
6.6123 6.6124 6.6126 6.6140 6.6832 6.6842 6.6843 6.6843
6.6844 6.6844 6.6845 6.6858 6.8946 6.8966 6.8967 6.8967
6.8967 6.8967 6.8967 6.8986 7.1281 7.1308 7.1308 7.1308
7.1308 7.1309 7.1309 7.1335 7.2302 7.2303 7.2311 7.2312
7.2321 7.2321 7.2321 7.2322 7.2322 7.2323 7.2323 7.2323
7.2332 7.2333 7.2340 7.2342 7.4272 7.4272 7.4272 7.4273
7.7128 7.7140 7.7142 7.7142 7.7152 7.7152 7.7154 7.7166
7.7480 7.7487 7.7488 7.7490 7.7491 7.7493 7.7493 7.7501
7.9555 7.9555 8.0578 8.0586 8.0591 8.0591 8.0591 8.0591
8.0596 8.0604 8.1658 8.1682 8.1689 8.1689 8.1689 8.1690
8.1690 8.1691 8.1692 8.1693 8.1699 8.1722 8.2736 8.2753
8.2756 8.2756 8.2756 8.2756 8.2759 8.2775 8.4676 8.4681
8.4690 8.4690 8.4690 8.4690 8.4700 8.4705 8.5315 8.5335
8.5337 8.5337 8.5337 8.5337 8.5339 8.5359 8.6874 8.6881
8.6887 8.6888 8.6888 8.6889 8.6896 8.6903 8.7409 8.7433
8.7434 8.7434 8.7443 8.7444 8.7444 8.7445 8.7445 8.7445
8.7446 8.7447 8.7456 8.7457 8.7457 8.7482 9.0512 9.0515
9.0522 9.0525 9.0529 9.0534 9.0539
k = 0.0000-0.5000-0.5000 ( 79660 PWs) bands (ev):
-2.9727 -2.9719 -2.9718 -2.9710 -2.4112 -2.4099 -2.4097 -2.4097
-2.4096 -2.4096 -2.4095 -2.4082 -1.8526 -1.8500 -1.8498 -1.8497
-1.8497 -1.8497 -1.8494 -1.8469 -1.2972 -1.2925 -1.2924 -1.2921
-1.2920 -1.2920 -1.2920 -1.2920 -1.2920 -1.2920 -1.2919 -1.2919
-1.2919 -1.2916 -1.2915 -1.2870 -0.7396 -0.7371 -0.7368 -0.7366
-0.7366 -0.7366 -0.7365 -0.7365 -0.7364 -0.7361 -0.7361 -0.7335
-0.1855 -0.1836 -0.1832 -0.1830 -0.1829 -0.1827 -0.1823 -0.1805
0.3608 0.3664 0.3664 0.3669 0.3670 0.3670 0.3671 0.3673
0.3674 0.3677 0.3679 0.3680 0.3681 0.3681 0.3681 0.3681
0.3682 0.3682 0.3682 0.3682 0.3683 0.3686 0.3699 0.3744
0.9114 0.9152 0.9156 0.9160 0.9160 0.9161 0.9161 0.9161
0.9161 0.9161 0.9161 0.9162 0.9163 0.9167 0.9170 0.9209
1.4596 1.4617 1.4630 1.4631 1.4631 1.4632 1.4637 1.4638
1.4638 1.4642 1.4644 1.4645 1.4648 1.4656 1.4656 1.4681
1.9996 2.0013 2.0023 2.0023 2.0024 2.0024 2.0026 2.0030
2.0059 2.0060 2.0078 2.0079 2.0080 2.0081 2.0081 2.0081
2.0081 2.0081 2.0081 2.0083 2.0083 2.0088 2.0102 2.0128
2.5471 2.5487 2.5499 2.5503 2.5505 2.5506 2.5506 2.5506
2.5506 2.5506 2.5506 2.5507 2.5509 2.5513 2.5524 2.5541
3.0819 3.0822 3.0847 3.0847 3.0849 3.0849 3.0849 3.0849
3.0850 3.0850 3.0850 3.0850 3.0852 3.0852 3.0877 3.0879
3.5300 3.5306 3.5308 3.5310 3.5310 3.5312 3.5314 3.5319
3.5913 3.5921 3.5928 3.5929 3.5929 3.5930 3.5935 3.5945
3.6274 3.6276 3.6287 3.6288 3.7430 3.7431 3.7434 3.7437
3.7437 3.7440 3.7444 3.7445 4.0514 4.0516 4.0519 4.0522
4.0525 4.0528 4.0530 4.0531 4.1241 4.1254 4.1263 4.1266
4.1266 4.1268 4.1268 4.1268 4.1268 4.1268 4.1268 4.1269
4.1270 4.1273 4.1281 4.1297 4.2875 4.2880 4.2883 4.2885
4.2885 4.2887 4.2891 4.2895 4.6573 4.6578 4.6588 4.6589
4.6591 4.6592 4.6603 4.6606 5.0843 5.0855 5.0858 5.0868
5.0871 5.0871 5.0872 5.0872 5.0872 5.0872 5.0872 5.0873
5.0876 5.0885 5.0889 5.0899 5.1879 5.1888 5.1889 5.1898
5.3405 5.3406 5.3411 5.3426 5.3426 5.3427 5.3427 5.3427
5.3427 5.3427 5.3427 5.3427 5.3428 5.3445 5.3447 5.3448
5.6005 5.6012 5.6017 5.6019 5.6020 5.6022 5.6027 5.6033
5.7817 5.7821 5.7822 5.7824 5.7832 5.7833 5.7834 5.7838
5.8484 5.8487 5.8488 5.8493 5.8493 5.8498 5.8500 5.8501
6.2204 6.2235 6.2237 6.2237 6.2237 6.2237 6.2239 6.2266
6.3023 6.3036 6.3038 6.3042 6.3051 6.3051 6.3052 6.3052
6.3052 6.3052 6.3052 6.3053 6.3062 6.3065 6.3067 6.3083
6.5094 6.5102 6.5103 6.5111 6.7263 6.7271 6.7278 6.7279
6.7280 6.7281 6.7288 6.7295 6.7900 6.7911 6.7913 6.7917
6.7924 6.7924 6.7924 6.7925 6.7926 6.7926 6.7927 6.7927
6.7934 6.7938 6.7941 6.7952 7.2588 7.2601 7.2607 7.2620
7.3124 7.3143 7.3150 7.3152 7.3152 7.3152 7.3153 7.3153
7.3154 7.3154 7.3155 7.3155 7.3156 7.3157 7.3165 7.3183
7.6775 7.6789 7.6796 7.6796 7.6796 7.6796 7.6802 7.6817
8.0847 8.0853 8.0856 8.0857 8.0858 8.0859 8.0862 8.0868
8.2575 8.2577 8.2588 8.2595 8.2598 8.2599 8.2599 8.2599
8.2599 8.2599 8.2599 8.2600 8.2603 8.2610 8.2618 8.2623
8.2960 8.2987 8.2991 8.2991 8.2991 8.2992 8.2995 8.3025
8.4153 8.4156 8.4157 8.4162 8.4165 8.4170 8.4171 8.4175
8.7270 8.7279 8.7287 8.7293 8.7345 8.7347 8.7350 8.7353
8.7353 8.7356 8.7356 8.7356 8.7356 8.7356 8.7357 8.7359
8.7359 8.7362 8.7365 8.7370 8.8916 8.8930 8.8930 8.8932
8.8939 8.8939 8.8940 8.8940 8.8940 8.8940 8.8941 8.8941
8.8948 8.8950 8.8950 8.8964 9.0115 9.0128 9.0135 9.0136
9.0138 9.0138 9.0146 9.0159 9.3381
k =-0.5000-0.5000-0.5000 ( 79584 PWs) bands (ev):
-2.8328 -2.8311 -2.8311 -2.8311 -2.8311 -2.8310 -2.8310 -2.8295
-1.7174 -1.7106 -1.7106 -1.7102 -1.7102 -1.7101 -1.7101 -1.7101
-1.7101 -1.7101 -1.7101 -1.7101 -1.7101 -1.7101 -1.7101 -1.7100
-1.7100 -1.7100 -1.7100 -1.7100 -1.7100 -1.7095 -1.7095 -1.7030
-0.6053 -0.5990 -0.5990 -0.5980 -0.5979 -0.5979 -0.5979 -0.5979
-0.5979 -0.5979 -0.5979 -0.5979 -0.5979 -0.5978 -0.5978 -0.5978
-0.5978 -0.5978 -0.5978 -0.5978 -0.5977 -0.5967 -0.5967 -0.5906
0.4954 0.5032 0.5032 0.5043 0.5043 0.5044 0.5044 0.5044
0.5044 0.5045 0.5045 0.5045 0.5045 0.5045 0.5045 0.5045
0.5045 0.5045 0.5045 0.5046 0.5046 0.5050 0.5050 0.5055
0.5057 0.5057 0.5057 0.5059 0.5061 0.5070 0.5070 0.5141
1.5874 1.5958 1.5958 1.5992 1.5992 1.5992 1.5995 1.5995
1.5995 1.5995 1.5995 1.5995 1.5995 1.5995 1.5996 1.5996
1.5996 1.5996 1.5996 1.5996 1.5996 1.5996 1.5996 1.5996
1.5996 1.5996 1.5996 1.5996 1.5996 1.5996 1.5996 1.5996
1.5996 1.5996 1.5996 1.5996 1.5996 1.5997 1.5997 1.5997
1.5997 1.5997 1.6000 1.6000 1.6000 1.6034 1.6034 1.6118
2.6805 2.6830 2.6830 2.6848 2.6852 2.6853 2.6854 2.6854
2.6854 2.6854 2.6854 2.6854 2.6854 2.6854 2.6854 2.6854
2.6854 2.6854 2.6855 2.6855 2.6860 2.6877 2.6877 2.6903
3.7216 3.7249 3.7249 3.7262 3.7263 3.7265 3.7265 3.7265
3.7265 3.7265 3.7265 3.7266 3.7266 3.7266 3.7266 3.7266
3.7266 3.7266 3.7266 3.7268 3.7269 3.7278 3.7278 3.7304
3.7572 3.7584 3.7584 3.7604 3.7606 3.7608 3.7608 3.7608
3.7608 3.7608 3.7608 3.7608 3.7608 3.7608 3.7608 3.7608
3.7609 3.7609 3.7609 3.7612 3.7613 3.7636 3.7636 3.7657
4.7823 4.7843 4.7843 4.7891 4.7891 4.7893 4.7897 4.7897
4.7898 4.7898 4.7898 4.7899 4.7899 4.7899 4.7899 4.7899
4.7899 4.7899 4.7899 4.7899 4.7899 4.7899 4.7899 4.7899
4.7899 4.7899 4.7899 4.7899 4.7899 4.7899 4.7900 4.7900
4.7900 4.7900 4.7900 4.7900 4.7900 4.7900 4.7900 4.7900
4.7901 4.7901 4.7905 4.7908 4.7908 4.7949 4.7949 4.7969
4.8478 4.8478 4.8478 4.8493 4.8502 4.8502 4.8503 4.8503
4.8503 4.8503 4.8503 4.8503 4.8503 4.8503 4.8503 4.8503
4.8504 4.8504 4.8504 4.8505 4.8514 4.8534 4.8534 4.8538
5.8667 5.8667 5.8673 5.8690 5.8695 5.8696 5.8698 5.8698
5.8699 5.8699 5.8699 5.8699 5.8699 5.8699 5.8700 5.8700
5.8700 5.8700 5.8703 5.8703 5.8708 5.8726 5.8730 5.8731
6.9080 6.9080 6.9101 6.9136 6.9137 6.9143 6.9145 6.9145
6.9147 6.9147 6.9147 6.9147 6.9147 6.9147 6.9147 6.9148
6.9148 6.9148 6.9148 6.9148 6.9148 6.9148 6.9148 6.9148
6.9148 6.9148 6.9148 6.9148 6.9148 6.9148 6.9148 6.9148
6.9148 6.9148 6.9148 6.9148 6.9148 6.9148 6.9149 6.9149
6.9151 6.9151 6.9153 6.9159 6.9159 6.9194 6.9212 6.9212
6.9749 6.9749 6.9751 6.9754 6.9760 6.9762 6.9767 6.9767
7.9686 7.9686 7.9716 7.9718 7.9743 7.9746 7.9746 7.9746
7.9748 7.9748 7.9749 7.9749 7.9749 7.9750 7.9750 7.9750
7.9750 7.9750 7.9750 7.9750 7.9750 7.9750 7.9750 7.9750
7.9750 7.9750 7.9750 7.9750 7.9750 7.9750 7.9750 7.9750
7.9750 7.9750 7.9750 7.9750 7.9751 7.9751 7.9752 7.9752
7.9753 7.9753 7.9754 7.9756 7.9782 7.9782 7.9813 7.9813
8.2079 8.2096 8.2096 8.2098 8.2103 8.2104 8.2104 8.2104
8.2104 8.2104 8.2104 8.2104 8.2105 8.2105 8.2105 8.2105
8.2105 8.2105 8.2105 8.2107 8.2111 8.2114 8.2114 8.2133
9.2840 9.2877 9.2880 9.2886 9.2898 9.2901 9.2902 9.2903
9.2903 9.2904 9.2904 9.2904 9.2904 9.2904 9.2904 9.2904
9.2904 9.2904 9.2904 9.2905 9.2905 9.2906 9.2907 9.2908
9.2909 9.2923 9.2926 9.2932 9.2940
k =-0.5000 0.0000 0.0000 ( 79518 PWs) bands (ev):
-3.1127 -3.1127 -2.5522 -2.5501 -2.5500 -2.5500 -2.5500 -2.5500
-2.5499 -2.5479 -1.9926 -1.9899 -1.9897 -1.9896 -1.9895 -1.9895
-1.9894 -1.9893 -1.9892 -1.9866 -1.4331 -1.4317 -1.4312 -1.4312
-1.4312 -1.4312 -1.4307 -1.4295 -0.8804 -0.8757 -0.8756 -0.8753
-0.8753 -0.8753 -0.8752 -0.8752 -0.8752 -0.8752 -0.8752 -0.8751
-0.8750 -0.8747 -0.8745 -0.8702 -0.3268 -0.3227 -0.3215 -0.3214
-0.3214 -0.3213 -0.3213 -0.3213 -0.3213 -0.3213 -0.3213 -0.3212
-0.3212 -0.3211 -0.3200 -0.3158 0.2275 0.2291 0.2297 0.2301
0.2305 0.2305 0.2305 0.2305 0.2312 0.2331 0.7736 0.7773
0.7788 0.7790 0.7790 0.7790 0.7791 0.7793 0.7794 0.7796
0.7799 0.7801 0.7803 0.7803 0.7803 0.7804 0.7804 0.7804
0.7804 0.7804 0.7806 0.7815 0.7822 0.7862 1.3231 1.3254
1.3260 1.3265 1.3267 1.3268 1.3268 1.3270 1.3274 1.3275
1.3277 1.3277 1.3277 1.3281 1.3289 1.3313 1.8642 1.8663
1.8664 1.8664 1.8664 1.8664 1.8665 1.8686 2.4038 2.4069
2.4090 2.4091 2.4093 2.4093 2.4093 2.4093 2.4094 2.4094
2.4094 2.4094 2.4095 2.4097 2.4110 2.4115 2.4136 2.4137
2.4147 2.4151 2.4152 2.4152 2.4155 2.4157 2.4157 2.4158
2.4159 2.4159 2.4163 2.4174 2.4176 2.4209 2.9473 2.9492
2.9501 2.9502 2.9502 2.9502 2.9506 2.9512 2.9531 2.9532
2.9544 2.9547 2.9551 2.9552 2.9552 2.9552 2.9552 2.9552
2.9552 2.9553 2.9558 2.9561 2.9580 2.9593 3.4589 3.4590
3.4842 3.4854 3.4862 3.4869 3.4869 3.4872 3.4872 3.4872
3.4873 3.4873 3.4873 3.4876 3.4876 3.4883 3.4890 3.4904
3.9922 3.9927 3.9936 3.9937 3.9937 3.9937 3.9944 3.9951
4.0205 4.0212 4.0232 4.0233 4.0233 4.0233 4.0234 4.0234
4.0234 4.0234 4.0235 4.0235 4.0236 4.0237 4.0260 4.0264
4.5223 4.5231 4.5239 4.5240 4.5243 4.5244 4.5252 4.5259
4.5826 4.5827 4.5830 4.5833 4.5841 4.5845 4.5848 4.5850
5.0595 5.0597 5.0597 5.0597 5.0858 5.0858 5.0869 5.0871
5.0871 5.0871 5.0882 5.0882 5.1092 5.1098 5.1108 5.1110
5.1113 5.1114 5.1115 5.1115 5.1116 5.1116 5.1116 5.1117
5.1121 5.1123 5.1135 5.1142 5.5745 5.5764 5.5766 5.5766
5.5767 5.5767 5.5768 5.5787 5.5807 5.5820 5.5828 5.5828
5.5828 5.5829 5.5840 5.5848 5.6402 5.6407 5.6409 5.6417
5.6422 5.6423 5.6424 5.6424 5.6425 5.6425 5.6426 5.6427
5.6432 5.6441 5.6445 5.6448 6.0942 6.0942 6.0942 6.0942
6.1295 6.1321 6.1330 6.1330 6.1337 6.1337 6.1338 6.1338
6.1338 6.1338 6.1338 6.1338 6.1345 6.1346 6.1355 6.1381
6.3758 6.3758 6.3759 6.3759 6.6103 6.6119 6.6123 6.6123
6.6123 6.6124 6.6126 6.6140 6.6832 6.6842 6.6843 6.6843
6.6844 6.6844 6.6845 6.6858 6.8946 6.8966 6.8967 6.8967
6.8967 6.8967 6.8967 6.8986 7.1281 7.1308 7.1308 7.1308
7.1308 7.1309 7.1309 7.1335 7.2302 7.2303 7.2311 7.2312
7.2321 7.2321 7.2321 7.2322 7.2322 7.2323 7.2323 7.2323
7.2332 7.2333 7.2340 7.2342 7.4272 7.4272 7.4272 7.4273
7.7128 7.7140 7.7142 7.7142 7.7152 7.7152 7.7154 7.7166
7.7480 7.7487 7.7488 7.7490 7.7491 7.7493 7.7493 7.7501
7.9555 7.9555 8.0578 8.0586 8.0591 8.0591 8.0591 8.0591
8.0596 8.0604 8.1658 8.1682 8.1689 8.1689 8.1689 8.1690
8.1690 8.1691 8.1692 8.1693 8.1699 8.1722 8.2736 8.2753
8.2756 8.2756 8.2756 8.2756 8.2759 8.2775 8.4676 8.4681
8.4690 8.4690 8.4690 8.4690 8.4700 8.4705 8.5315 8.5335
8.5337 8.5337 8.5337 8.5337 8.5339 8.5359 8.6874 8.6881
8.6887 8.6888 8.6888 8.6889 8.6896 8.6903 8.7409 8.7433
8.7434 8.7434 8.7443 8.7444 8.7444 8.7445 8.7445 8.7445
8.7446 8.7447 8.7456 8.7457 8.7457 8.7482 9.0511 9.0518
9.0524 9.0524 9.0528 9.0535 9.0540
k = 0.0000-0.5000 0.0000 ( 79518 PWs) bands (ev):
-3.1132 -3.1123 -2.5516 -2.5501 -2.5501 -2.5500 -2.5500 -2.5499
-2.5499 -2.5485 -1.9923 -1.9897 -1.9897 -1.9895 -1.9895 -1.9895
-1.9894 -1.9893 -1.9893 -1.9868 -1.4344 -1.4314 -1.4314 -1.4312
-1.4312 -1.4311 -1.4311 -1.4282 -0.8799 -0.8758 -0.8758 -0.8753
-0.8752 -0.8752 -0.8752 -0.8752 -0.8751 -0.8751 -0.8751 -0.8751
-0.8751 -0.8745 -0.8745 -0.8705 -0.3236 -0.3219 -0.3219 -0.3215
-0.3214 -0.3213 -0.3213 -0.3213 -0.3213 -0.3213 -0.3213 -0.3212
-0.3212 -0.3207 -0.3207 -0.3192 0.2270 0.2295 0.2299 0.2300
0.2300 0.2304 0.2306 0.2310 0.2310 0.2334 0.7727 0.7784
0.7784 0.7790 0.7790 0.7791 0.7791 0.7792 0.7795 0.7795
0.7799 0.7802 0.7803 0.7803 0.7803 0.7803 0.7804 0.7804
0.7804 0.7804 0.7805 0.7817 0.7817 0.7870 1.3226 1.3260
1.3260 1.3266 1.3267 1.3267 1.3267 1.3268 1.3275 1.3275
1.3276 1.3277 1.3279 1.3284 1.3284 1.3316 1.8656 1.8660
1.8660 1.8663 1.8666 1.8669 1.8669 1.8672 2.4053 2.4080
2.4080 2.4092 2.4092 2.4093 2.4093 2.4093 2.4094 2.4094
2.4094 2.4095 2.4095 2.4097 2.4099 2.4099 2.4141 2.4146
2.4146 2.4151 2.4152 2.4154 2.4154 2.4154 2.4158 2.4158
2.4158 2.4158 2.4163 2.4175 2.4175 2.4207 2.9477 2.9490
2.9490 2.9500 2.9505 2.9508 2.9509 2.9509 2.9540 2.9543
2.9543 2.9551 2.9551 2.9552 2.9552 2.9552 2.9552 2.9552
2.9552 2.9553 2.9553 2.9567 2.9567 2.9585 3.4589 3.4591
3.4847 3.4854 3.4854 3.4869 3.4870 3.4872 3.4872 3.4872
3.4872 3.4873 3.4873 3.4875 3.4876 3.4891 3.4891 3.4900
3.9932 3.9935 3.9935 3.9937 3.9937 3.9937 3.9937 3.9937
4.0224 4.0226 4.0226 4.0230 4.0233 4.0234 4.0234 4.0234
4.0235 4.0235 4.0235 4.0235 4.0239 4.0243 4.0243 4.0251
4.5239 4.5239 4.5240 4.5242 4.5242 4.5244 4.5244 4.5244
4.5829 4.5830 4.5830 4.5834 4.5840 4.5844 4.5844 4.5846
5.0591 5.0591 5.0601 5.0601 5.0862 5.0862 5.0865 5.0868
5.0874 5.0875 5.0879 5.0879 5.1095 5.1095 5.1100 5.1106
5.1114 5.1115 5.1115 5.1115 5.1115 5.1116 5.1116 5.1117
5.1124 5.1133 5.1137 5.1137 5.5753 5.5753 5.5765 5.5766
5.5767 5.5768 5.5772 5.5772 5.5823 5.5827 5.5827 5.5827
5.5829 5.5834 5.5836 5.5836 5.6409 5.6409 5.6414 5.6421
5.6422 5.6424 5.6424 5.6425 5.6425 5.6425 5.6425 5.6428
5.6428 5.6436 5.6442 5.6442 6.0932 6.0932 6.0952 6.0952
6.1332 6.1334 6.1334 6.1336 6.1337 6.1338 6.1338 6.1338
6.1338 6.1338 6.1338 6.1338 6.1340 6.1343 6.1343 6.1344
6.3752 6.3756 6.3761 6.3765 6.6104 6.6104 6.6120 6.6122
6.6123 6.6125 6.6140 6.6140 6.6837 6.6837 6.6840 6.6842
6.6846 6.6847 6.6851 6.6851 6.8952 6.8963 6.8966 6.8966
6.8967 6.8967 6.8970 6.8981 7.1301 7.1301 7.1304 7.1308
7.1309 7.1313 7.1315 7.1315 7.2304 7.2304 7.2312 7.2316
7.2321 7.2322 7.2322 7.2322 7.2322 7.2322 7.2322 7.2323
7.2328 7.2332 7.2340 7.2340 7.4262 7.4267 7.4278 7.4282
7.7141 7.7143 7.7143 7.7144 7.7149 7.7150 7.7150 7.7153
7.7479 7.7479 7.7482 7.7485 7.7496 7.7499 7.7502 7.7502
7.9551 7.9558 8.0577 8.0579 8.0589 8.0589 8.0593 8.0593
8.0603 8.0606 8.1665 8.1665 8.1680 8.1689 8.1690 8.1691
8.1691 8.1692 8.1692 8.1699 8.1715 8.1715 8.2754 8.2754
8.2754 8.2756 8.2756 8.2758 8.2759 8.2759 8.4677 8.4690
8.4690 8.4690 8.4691 8.4691 8.4691 8.4703 8.5332 8.5332
8.5333 8.5333 8.5341 8.5342 8.5342 8.5342 8.6873 8.6873
8.6886 8.6888 8.6889 8.6891 8.6903 8.6903 8.7430 8.7437
8.7437 8.7441 8.7442 8.7445 8.7445 8.7445 8.7445 8.7445
8.7445 8.7448 8.7449 8.7453 8.7453 8.7461 9.0512 9.0525
9.0525 9.0526 9.0526 9.0526 9.0540
k =-0.5000 0.0000 0.5000 ( 79660 PWs) bands (ev):
-2.9719 -2.9718 -2.9718 -2.9718 -2.4126 -2.4098 -2.4098 -2.4097
-2.4096 -2.4095 -2.4095 -2.4069 -1.8498 -1.8497 -1.8497 -1.8497
-1.8497 -1.8497 -1.8497 -1.8497 -1.2968 -1.2926 -1.2926 -1.2921
-1.2921 -1.2921 -1.2921 -1.2921 -1.2919 -1.2919 -1.2919 -1.2919
-1.2919 -1.2913 -1.2913 -1.2874 -0.7411 -0.7368 -0.7368 -0.7366
-0.7366 -0.7366 -0.7365 -0.7365 -0.7364 -0.7363 -0.7363 -0.7321
-0.1850 -0.1835 -0.1835 -0.1831 -0.1828 -0.1824 -0.1824 -0.1810
0.3604 0.3662 0.3662 0.3670 0.3670 0.3670 0.3670 0.3670
0.3676 0.3678 0.3678 0.3681 0.3681 0.3681 0.3682 0.3682
0.3682 0.3682 0.3682 0.3682 0.3682 0.3693 0.3693 0.3752
0.9128 0.9148 0.9148 0.9159 0.9160 0.9160 0.9160 0.9161
0.9162 0.9162 0.9162 0.9162 0.9164 0.9174 0.9174 0.9194
1.4601 1.4625 1.4625 1.4631 1.4631 1.4631 1.4631 1.4631
1.4643 1.4644 1.4644 1.4646 1.4648 1.4656 1.4656 1.4680
1.9986 2.0022 2.0022 2.0023 2.0023 2.0024 2.0024 2.0026
2.0068 2.0068 2.0071 2.0077 2.0080 2.0080 2.0080 2.0080
2.0082 2.0082 2.0082 2.0083 2.0086 2.0095 2.0095 2.0127
2.5475 2.5490 2.5490 2.5503 2.5505 2.5506 2.5506 2.5506
2.5506 2.5506 2.5506 2.5507 2.5509 2.5522 2.5522 2.5538
3.0835 3.0844 3.0844 3.0849 3.0849 3.0849 3.0849 3.0849
3.0850 3.0850 3.0850 3.0850 3.0850 3.0856 3.0856 3.0865
3.5306 3.5306 3.5307 3.5310 3.5310 3.5310 3.5314 3.5314
3.5928 3.5928 3.5929 3.5929 3.5929 3.5929 3.5929 3.5930
3.6281 3.6281 3.6281 3.6281 3.7433 3.7433 3.7437 3.7437
3.7437 3.7438 3.7441 3.7441 4.0507 4.0520 4.0520 4.0520
4.0527 4.0527 4.0527 4.0538 4.1248 4.1248 4.1250 4.1263
4.1266 4.1267 4.1267 4.1267 4.1268 4.1268 4.1269 4.1269
4.1273 4.1287 4.1287 4.1287 4.2875 4.2876 4.2876 4.2885
4.2885 4.2893 4.2893 4.2896 4.6590 4.6590 4.6590 4.6590
4.6590 4.6590 4.6590 4.6590 5.0845 5.0856 5.0856 5.0867
5.0871 5.0871 5.0871 5.0871 5.0872 5.0872 5.0872 5.0873
5.0876 5.0888 5.0888 5.0898 5.1889 5.1889 5.1889 5.1890
5.3405 5.3405 5.3412 5.3425 5.3426 5.3426 5.3426 5.3427
5.3427 5.3427 5.3427 5.3428 5.3428 5.3444 5.3448 5.3448
5.6008 5.6008 5.6019 5.6019 5.6019 5.6020 5.6030 5.6030
5.7817 5.7817 5.7820 5.7822 5.7833 5.7835 5.7838 5.7838
5.8480 5.8480 5.8493 5.8493 5.8493 5.8493 5.8506 5.8506
6.2237 6.2237 6.2237 6.2237 6.2237 6.2237 6.2237 6.2239
6.3041 6.3041 6.3047 6.3051 6.3051 6.3052 6.3052 6.3052
6.3052 6.3052 6.3052 6.3053 6.3053 6.3057 6.3063 6.3063
6.5102 6.5102 6.5102 6.5102 6.7279 6.7279 6.7279 6.7279
6.7279 6.7279 6.7279 6.7279 6.7902 6.7902 6.7916 6.7918
6.7921 6.7925 6.7925 6.7925 6.7926 6.7926 6.7926 6.7929
6.7933 6.7936 6.7949 6.7949 7.2604 7.2604 7.2604 7.2605
7.3134 7.3134 7.3140 7.3145 7.3152 7.3152 7.3152 7.3152
7.3155 7.3155 7.3155 7.3155 7.3163 7.3167 7.3174 7.3174
7.6794 7.6796 7.6796 7.6796 7.6796 7.6796 7.6796 7.6796
8.0857 8.0857 8.0857 8.0857 8.0857 8.0857 8.0858 8.0858
8.2579 8.2580 8.2580 8.2591 8.2598 8.2599 8.2599 8.2599
8.2599 8.2599 8.2599 8.2600 8.2607 8.2618 8.2618 8.2618
8.2991 8.2991 8.2991 8.2991 8.2992 8.2992 8.2992 8.2993
8.4157 8.4157 8.4158 8.4161 8.4166 8.4169 8.4170 8.4170
8.7283 8.7284 8.7284 8.7284 8.7337 8.7337 8.7337 8.7353
8.7355 8.7356 8.7356 8.7356 8.7356 8.7356 8.7356 8.7357
8.7361 8.7374 8.7374 8.7375 8.8917 8.8917 8.8922 8.8934
8.8939 8.8940 8.8940 8.8940 8.8940 8.8940 8.8940 8.8941
8.8947 8.8958 8.8963 8.8963 9.0136 9.0137 9.0137 9.0137
9.0137 9.0137 9.0137 9.0137 9.3386
k =-0.5000 0.5000 0.0000 ( 79660 PWs) bands (ev):
-2.9727 -2.9719 -2.9718 -2.9710 -2.4112 -2.4099 -2.4097 -2.4097
-2.4096 -2.4096 -2.4095 -2.4082 -1.8526 -1.8500 -1.8498 -1.8497
-1.8497 -1.8497 -1.8494 -1.8470 -1.2972 -1.2925 -1.2924 -1.2921
-1.2920 -1.2920 -1.2920 -1.2920 -1.2920 -1.2920 -1.2919 -1.2919
-1.2919 -1.2916 -1.2915 -1.2870 -0.7396 -0.7371 -0.7368 -0.7366
-0.7366 -0.7366 -0.7365 -0.7365 -0.7364 -0.7361 -0.7361 -0.7335
-0.1855 -0.1836 -0.1832 -0.1830 -0.1829 -0.1827 -0.1823 -0.1805
0.3608 0.3664 0.3664 0.3669 0.3670 0.3670 0.3671 0.3673
0.3674 0.3677 0.3679 0.3680 0.3681 0.3681 0.3681 0.3681
0.3682 0.3682 0.3682 0.3682 0.3683 0.3686 0.3699 0.3744
0.9114 0.9152 0.9156 0.9160 0.9160 0.9161 0.9161 0.9161
0.9161 0.9161 0.9161 0.9162 0.9163 0.9167 0.9170 0.9209
1.4596 1.4617 1.4630 1.4631 1.4631 1.4632 1.4637 1.4638
1.4638 1.4642 1.4644 1.4645 1.4648 1.4656 1.4656 1.4681
1.9996 2.0013 2.0023 2.0023 2.0024 2.0024 2.0026 2.0030
2.0059 2.0060 2.0078 2.0079 2.0080 2.0081 2.0081 2.0081
2.0081 2.0081 2.0081 2.0083 2.0083 2.0088 2.0102 2.0128
2.5471 2.5487 2.5499 2.5503 2.5505 2.5506 2.5506 2.5506
2.5506 2.5506 2.5506 2.5507 2.5509 2.5513 2.5524 2.5541
3.0819 3.0822 3.0847 3.0847 3.0849 3.0849 3.0849 3.0849
3.0850 3.0850 3.0850 3.0850 3.0852 3.0852 3.0877 3.0879
3.5300 3.5306 3.5308 3.5310 3.5310 3.5312 3.5314 3.5319
3.5913 3.5921 3.5928 3.5929 3.5929 3.5930 3.5935 3.5945
3.6274 3.6276 3.6287 3.6288 3.7430 3.7431 3.7434 3.7437
3.7437 3.7440 3.7444 3.7445 4.0514 4.0516 4.0519 4.0522
4.0525 4.0528 4.0530 4.0531 4.1241 4.1254 4.1263 4.1266
4.1266 4.1268 4.1268 4.1268 4.1268 4.1268 4.1268 4.1269
4.1270 4.1273 4.1281 4.1297 4.2875 4.2880 4.2883 4.2885
4.2885 4.2887 4.2891 4.2895 4.6573 4.6578 4.6588 4.6589
4.6591 4.6592 4.6603 4.6606 5.0843 5.0855 5.0858 5.0868
5.0871 5.0871 5.0872 5.0872 5.0872 5.0872 5.0872 5.0873
5.0876 5.0885 5.0889 5.0899 5.1879 5.1888 5.1889 5.1898
5.3405 5.3406 5.3411 5.3426 5.3426 5.3427 5.3427 5.3427
5.3427 5.3427 5.3427 5.3427 5.3428 5.3445 5.3447 5.3448
5.6005 5.6012 5.6017 5.6019 5.6020 5.6022 5.6027 5.6033
5.7817 5.7821 5.7822 5.7824 5.7832 5.7833 5.7834 5.7838
5.8484 5.8487 5.8488 5.8493 5.8493 5.8498 5.8500 5.8501
6.2204 6.2235 6.2237 6.2237 6.2237 6.2237 6.2239 6.2266
6.3023 6.3036 6.3038 6.3042 6.3051 6.3051 6.3052 6.3052
6.3052 6.3052 6.3052 6.3053 6.3062 6.3065 6.3067 6.3083
6.5094 6.5102 6.5103 6.5111 6.7263 6.7271 6.7278 6.7279
6.7280 6.7281 6.7288 6.7295 6.7900 6.7911 6.7913 6.7917
6.7924 6.7924 6.7924 6.7925 6.7926 6.7926 6.7927 6.7927
6.7934 6.7938 6.7941 6.7952 7.2588 7.2601 7.2607 7.2620
7.3124 7.3143 7.3150 7.3152 7.3152 7.3152 7.3153 7.3153
7.3154 7.3154 7.3155 7.3155 7.3156 7.3157 7.3165 7.3183
7.6775 7.6789 7.6796 7.6796 7.6796 7.6796 7.6802 7.6817
8.0847 8.0853 8.0856 8.0857 8.0858 8.0859 8.0862 8.0868
8.2575 8.2577 8.2588 8.2595 8.2598 8.2599 8.2599 8.2599
8.2599 8.2599 8.2599 8.2600 8.2603 8.2610 8.2618 8.2623
8.2960 8.2987 8.2991 8.2991 8.2991 8.2992 8.2995 8.3025
8.4153 8.4156 8.4157 8.4162 8.4165 8.4170 8.4171 8.4175
8.7270 8.7279 8.7287 8.7293 8.7345 8.7347 8.7350 8.7353
8.7353 8.7356 8.7356 8.7356 8.7356 8.7356 8.7357 8.7359
8.7359 8.7362 8.7365 8.7370 8.8916 8.8930 8.8930 8.8932
8.8939 8.8939 8.8940 8.8940 8.8940 8.8940 8.8941 8.8941
8.8948 8.8950 8.8950 8.8964 9.0115 9.0128 9.0135 9.0136
9.0138 9.0138 9.0146 9.0159 9.3371
the Fermi energy is 7.9401 ev
! total energy = -10112.79414092 Ry
total all-electron energy = -124325.345869 Ry
estimated scf accuracy < 4.1E-10 Ry
smearing contrib. (-TS) = -0.02997384 Ry
internal energy E=F+TS = -10112.76416709 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 806.19921456 Ry
hartree contribution = 1.49777980 Ry
xc contribution = -662.36370869 Ry
ewald contribution = -1380.23883386 Ry
one-center paw contrib. = -8877.85861890 Ry
convergence has been achieved in 42 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00092728 0.00095263
atom 2 type 1 force = 0.00000000 -0.00720574 0.00000000
atom 3 type 1 force = -0.00095264 0.00092729 0.00000000
atom 4 type 1 force = -0.00001265 -0.00021947 0.00001266
atom 5 type 1 force = 0.00000000 0.00092728 -0.00095263
atom 6 type 1 force = 0.00000000 -0.00003241 -0.00000065
atom 7 type 1 force = 0.00000863 -0.00001500 0.00003173
atom 8 type 1 force = -0.00001265 -0.00021947 -0.00001266
atom 9 type 1 force = 0.00000000 -0.00000407 -0.00000412
atom 10 type 1 force = 0.00000000 -0.00000657 0.00000000
atom 11 type 1 force = -0.00000597 -0.00000888 0.00000000
atom 12 type 1 force = -0.00000012 -0.00002032 -0.00000032
atom 13 type 1 force = 0.00000000 -0.00000407 0.00000412
atom 14 type 1 force = 0.00000000 -0.00003241 0.00000065
atom 15 type 1 force = 0.00000863 -0.00001500 -0.00003173
atom 16 type 1 force = -0.00000012 -0.00002032 0.00000032
atom 17 type 1 force = 0.00000000 0.00102184 -0.00108261
atom 18 type 1 force = 0.00000000 0.00016851 0.00000000
atom 19 type 1 force = 0.00108263 0.00102184 0.00000000
atom 20 type 1 force = -0.00003132 -0.00002404 0.00003133
atom 21 type 1 force = 0.00000000 0.00102184 0.00108261
atom 22 type 1 force = 0.00000000 0.00003429 0.00003759
atom 23 type 1 force = -0.00000775 -0.00001482 -0.00003098
atom 24 type 1 force = -0.00003132 -0.00002404 -0.00003133
atom 25 type 1 force = 0.00000000 -0.00000473 0.00000354
atom 26 type 1 force = 0.00000000 0.00002204 0.00000000
atom 27 type 1 force = 0.00000581 -0.00000936 0.00000000
atom 28 type 1 force = 0.00000910 0.00002246 0.00000683
atom 29 type 1 force = 0.00000000 -0.00000473 -0.00000354
atom 30 type 1 force = 0.00000000 0.00003429 -0.00003759
atom 31 type 1 force = -0.00000775 -0.00001482 0.00003098
atom 32 type 1 force = 0.00000910 0.00002246 -0.00000683
atom 33 type 1 force = 0.00000000 0.00003472 -0.00000413
atom 34 type 1 force = 0.00000000 0.00003079 0.00000000
atom 35 type 1 force = 0.00000411 0.00003469 0.00000000
atom 36 type 1 force = -0.00000024 -0.00002815 0.00000017
atom 37 type 1 force = 0.00000000 0.00003472 0.00000413
atom 38 type 1 force = 0.00000000 -0.00001371 -0.00000034
atom 39 type 1 force = 0.00001661 0.00000522 0.00000687
atom 40 type 1 force = -0.00000024 -0.00002815 -0.00000017
atom 41 type 1 force = 0.00000000 -0.00001060 -0.00000906
atom 42 type 1 force = 0.00000000 0.00002334 0.00000000
atom 43 type 1 force = 0.00000156 -0.00002043 0.00000000
atom 44 type 1 force = 0.00000013 -0.00000372 0.00000003
atom 45 type 1 force = 0.00000000 -0.00001060 0.00000906
atom 46 type 1 force = 0.00000000 -0.00001371 0.00000034
atom 47 type 1 force = 0.00001661 0.00000522 -0.00000687
atom 48 type 1 force = 0.00000013 -0.00000372 -0.00000003
atom 49 type 1 force = 0.00000000 0.00003281 0.00000370
atom 50 type 1 force = 0.00000000 0.00016510 0.00000000
atom 51 type 1 force = -0.00000378 0.00003281 0.00000000
atom 52 type 1 force = 0.00003113 -0.00002824 -0.00003118
atom 53 type 1 force = 0.00000000 0.00003281 -0.00000370
atom 54 type 1 force = 0.00000000 0.00003495 -0.00003844
atom 55 type 1 force = -0.00001671 0.00000534 -0.00000703
atom 56 type 1 force = 0.00003113 -0.00002824 0.00003118
atom 57 type 1 force = 0.00000000 -0.00001025 0.00000938
atom 58 type 1 force = 0.00000000 0.00002206 0.00000000
atom 59 type 1 force = -0.00000150 -0.00002056 0.00000000
atom 60 type 1 force = -0.00000918 0.00002266 -0.00000708
atom 61 type 1 force = 0.00000000 -0.00001025 -0.00000938
atom 62 type 1 force = 0.00000000 0.00003495 0.00003844
atom 63 type 1 force = -0.00001671 0.00000534 0.00000703
atom 64 type 1 force = -0.00000918 0.00002266 0.00000708
atom 65 type 1 force = 0.00003168 -0.00001497 -0.00000864
atom 66 type 1 force = -0.00000069 -0.00003240 0.00000000
atom 67 type 1 force = -0.00000419 -0.00000404 -0.00000000
atom 68 type 1 force = -0.00000035 -0.00002028 0.00000005
atom 69 type 1 force = 0.00003168 -0.00001497 0.00000864
atom 70 type 1 force = -0.00000080 -0.00003220 -0.00000080
atom 71 type 1 force = -0.00001680 0.00000222 -0.00000947
atom 72 type 1 force = -0.00000035 -0.00002028 -0.00000005
atom 73 type 1 force = -0.00000952 0.00000216 -0.00001676
atom 74 type 1 force = -0.00000046 0.00000437 0.00000000
atom 75 type 1 force = -0.00000143 -0.00001854 0.00000000
atom 76 type 1 force = 0.00000013 0.00001313 0.00000010
atom 77 type 1 force = -0.00000952 0.00000216 0.00001676
atom 78 type 1 force = -0.00000080 -0.00003220 0.00000080
atom 79 type 1 force = -0.00001680 0.00000222 0.00000947
atom 80 type 1 force = 0.00000013 0.00001313 -0.00000010
atom 81 type 1 force = -0.00003097 -0.00001480 0.00000774
atom 82 type 1 force = 0.00003758 0.00003427 -0.00000000
atom 83 type 1 force = 0.00000352 -0.00000466 0.00000000
atom 84 type 1 force = 0.00000683 0.00002241 -0.00000912
atom 85 type 1 force = -0.00003097 -0.00001480 -0.00000774
atom 86 type 1 force = -0.00000684 0.00001535 -0.00000685
atom 87 type 1 force = 0.00001654 0.00000227 0.00000879
atom 88 type 1 force = 0.00000683 0.00002241 0.00000912
atom 89 type 1 force = 0.00000880 0.00000226 0.00001651
atom 90 type 1 force = -0.00001306 0.00000357 0.00000000
atom 91 type 1 force = 0.00000173 -0.00001813 0.00000000
atom 92 type 1 force = -0.00000161 -0.00000089 -0.00000164
atom 93 type 1 force = 0.00000880 0.00000226 -0.00001651
atom 94 type 1 force = -0.00000684 0.00001535 0.00000685
atom 95 type 1 force = 0.00001654 0.00000227 -0.00000879
atom 96 type 1 force = -0.00000161 -0.00000089 0.00000164
atom 97 type 1 force = 0.00000682 0.00000516 -0.00001663
atom 98 type 1 force = -0.00000044 -0.00001378 0.00000000
atom 99 type 1 force = -0.00000909 -0.00001073 0.00000000
atom 100 type 1 force = -0.00000000 -0.00000377 -0.00000019
atom 101 type 1 force = 0.00000682 0.00000516 0.00001663
atom 102 type 1 force = 0.00000012 -0.00001089 0.00000023
atom 103 type 1 force = -0.00000323 0.00000842 -0.00000196
atom 104 type 1 force = -0.00000000 -0.00000377 0.00000019
atom 105 type 1 force = -0.00000202 0.00000847 -0.00000322
atom 106 type 1 force = 0.00000007 -0.00001787 0.00000000
atom 107 type 1 force = 0.00000961 0.00004280 -0.00000000
atom 108 type 1 force = 0.00000038 -0.00003639 0.00000043
atom 109 type 1 force = -0.00000202 0.00000847 0.00000322
atom 110 type 1 force = 0.00000012 -0.00001089 -0.00000023
atom 111 type 1 force = -0.00000323 0.00000842 0.00000196
atom 112 type 1 force = 0.00000038 -0.00003639 -0.00000043
atom 113 type 1 force = -0.00000714 0.00000536 0.00001663
atom 114 type 1 force = -0.00003851 0.00003503 -0.00000000
atom 115 type 1 force = 0.00000937 -0.00001021 -0.00000000
atom 116 type 1 force = -0.00000712 0.00002272 0.00000915
atom 117 type 1 force = -0.00000714 0.00000536 -0.00001663
atom 118 type 1 force = 0.00000638 0.00001643 0.00000647
atom 119 type 1 force = 0.00000270 0.00000840 0.00000142
atom 120 type 1 force = -0.00000712 0.00002272 -0.00000915
atom 121 type 1 force = 0.00000132 0.00000841 0.00000277
atom 122 type 1 force = 0.00001270 0.00000400 0.00000000
atom 123 type 1 force = -0.00000922 0.00004233 -0.00000000
atom 124 type 1 force = 0.00000167 -0.00000041 0.00000175
atom 125 type 1 force = 0.00000132 0.00000841 -0.00000277
atom 126 type 1 force = 0.00000638 0.00001643 -0.00000647
atom 127 type 1 force = 0.00000270 0.00000840 -0.00000142
atom 128 type 1 force = 0.00000167 -0.00000041 -0.00000175
atom 129 type 1 force = 0.00000000 -0.00000882 0.00000592
atom 130 type 1 force = 0.00000000 -0.00000651 0.00000000
atom 131 type 1 force = 0.00000419 -0.00000404 0.00000000
atom 132 type 1 force = 0.00000035 -0.00002028 0.00000005
atom 133 type 1 force = 0.00000000 -0.00000882 -0.00000592
atom 134 type 1 force = 0.00000000 0.00000444 -0.00000043
atom 135 type 1 force = 0.00001680 0.00000222 -0.00000947
atom 136 type 1 force = 0.00000035 -0.00002028 -0.00000005
atom 137 type 1 force = 0.00000000 -0.00001850 -0.00000140
atom 138 type 1 force = 0.00000000 0.00003894 0.00000000
atom 139 type 1 force = 0.00000143 -0.00001854 -0.00000000
atom 140 type 1 force = -0.00000013 0.00001313 0.00000010
atom 141 type 1 force = 0.00000000 -0.00001850 0.00000140
atom 142 type 1 force = 0.00000000 0.00000444 0.00000043
atom 143 type 1 force = 0.00001680 0.00000222 0.00000947
atom 144 type 1 force = -0.00000013 0.00001313 -0.00000010
atom 145 type 1 force = 0.00000000 -0.00000931 -0.00000588
atom 146 type 1 force = 0.00000000 0.00002201 0.00000000
atom 147 type 1 force = -0.00000352 -0.00000466 0.00000000
atom 148 type 1 force = -0.00000683 0.00002241 -0.00000912
atom 149 type 1 force = 0.00000000 -0.00000931 0.00000588
atom 150 type 1 force = 0.00000000 0.00000352 -0.00001304
atom 151 type 1 force = -0.00001654 0.00000227 0.00000879
atom 152 type 1 force = -0.00000683 0.00002241 0.00000912
atom 153 type 1 force = 0.00000000 -0.00001813 0.00000168
atom 154 type 1 force = 0.00000000 -0.00002560 0.00000000
atom 155 type 1 force = -0.00000173 -0.00001813 0.00000000
atom 156 type 1 force = 0.00000161 -0.00000089 -0.00000164
atom 157 type 1 force = 0.00000000 -0.00001813 -0.00000168
atom 158 type 1 force = 0.00000000 0.00000352 0.00001304
atom 159 type 1 force = -0.00001654 0.00000227 -0.00000879
atom 160 type 1 force = 0.00000161 -0.00000089 0.00000164
atom 161 type 1 force = 0.00000000 -0.00002055 -0.00000160
atom 162 type 1 force = 0.00000000 0.00002331 0.00000000
atom 163 type 1 force = 0.00000909 -0.00001073 0.00000000
atom 164 type 1 force = 0.00000000 -0.00000377 -0.00000019
atom 165 type 1 force = 0.00000000 -0.00002055 0.00000160
atom 166 type 1 force = 0.00000000 -0.00001792 0.00000016
atom 167 type 1 force = 0.00000323 0.00000842 -0.00000196
atom 168 type 1 force = 0.00000000 -0.00000377 0.00000019
atom 169 type 1 force = 0.00000000 0.00004278 0.00000962
atom 170 type 1 force = 0.00000000 -0.00008362 0.00000000
atom 171 type 1 force = -0.00000961 0.00004280 0.00000000
atom 172 type 1 force = -0.00000038 -0.00003639 0.00000043
atom 173 type 1 force = 0.00000000 0.00004278 -0.00000962
atom 174 type 1 force = 0.00000000 -0.00001792 -0.00000016
atom 175 type 1 force = 0.00000323 0.00000842 0.00000196
atom 176 type 1 force = -0.00000038 -0.00003639 -0.00000043
atom 177 type 1 force = 0.00000000 -0.00002055 0.00000148
atom 178 type 1 force = 0.00000000 0.00002210 0.00000000
atom 179 type 1 force = -0.00000937 -0.00001021 0.00000000
atom 180 type 1 force = 0.00000712 0.00002272 0.00000915
atom 181 type 1 force = 0.00000000 -0.00002055 -0.00000148
atom 182 type 1 force = 0.00000000 0.00000404 0.00001276
atom 183 type 1 force = -0.00000270 0.00000840 0.00000142
atom 184 type 1 force = 0.00000712 0.00002272 -0.00000915
atom 185 type 1 force = 0.00000000 0.00004232 -0.00000913
atom 186 type 1 force = 0.00000000 -0.00002584 0.00000000
atom 187 type 1 force = 0.00000922 0.00004233 0.00000000
atom 188 type 1 force = -0.00000167 -0.00000041 0.00000175
atom 189 type 1 force = 0.00000000 0.00004232 0.00000913
atom 190 type 1 force = 0.00000000 0.00000404 -0.00001276
atom 191 type 1 force = -0.00000270 0.00000840 -0.00000142
atom 192 type 1 force = -0.00000167 -0.00000041 -0.00000175
atom 193 type 1 force = -0.00003168 -0.00001497 -0.00000864
atom 194 type 1 force = 0.00000069 -0.00003240 0.00000000
atom 195 type 1 force = 0.00095264 0.00092729 0.00000000
atom 196 type 1 force = 0.00001265 -0.00021947 0.00001266
atom 197 type 1 force = -0.00003168 -0.00001497 0.00000864
atom 198 type 1 force = 0.00000080 -0.00003220 -0.00000080
atom 199 type 1 force = -0.00000863 -0.00001500 0.00003173
atom 200 type 1 force = 0.00001265 -0.00021947 -0.00001266
atom 201 type 1 force = 0.00000952 0.00000216 -0.00001676
atom 202 type 1 force = 0.00000046 0.00000437 0.00000000
atom 203 type 1 force = 0.00000597 -0.00000888 0.00000000
atom 204 type 1 force = 0.00000012 -0.00002032 -0.00000032
atom 205 type 1 force = 0.00000952 0.00000216 0.00001676
atom 206 type 1 force = 0.00000080 -0.00003220 0.00000080
atom 207 type 1 force = -0.00000863 -0.00001500 -0.00003173
atom 208 type 1 force = 0.00000012 -0.00002032 0.00000032
atom 209 type 1 force = 0.00003097 -0.00001480 0.00000774
atom 210 type 1 force = -0.00003758 0.00003427 0.00000000
atom 211 type 1 force = -0.00108263 0.00102184 0.00000000
atom 212 type 1 force = 0.00003132 -0.00002404 0.00003133
atom 213 type 1 force = 0.00003097 -0.00001480 -0.00000774
atom 214 type 1 force = 0.00000684 0.00001535 -0.00000685
atom 215 type 1 force = 0.00000775 -0.00001482 -0.00003098
atom 216 type 1 force = 0.00003132 -0.00002404 -0.00003133
atom 217 type 1 force = -0.00000880 0.00000226 0.00001651
atom 218 type 1 force = 0.00001306 0.00000357 0.00000000
atom 219 type 1 force = -0.00000581 -0.00000936 0.00000000
atom 220 type 1 force = -0.00000910 0.00002246 0.00000683
atom 221 type 1 force = -0.00000880 0.00000226 -0.00001651
atom 222 type 1 force = 0.00000684 0.00001535 0.00000685
atom 223 type 1 force = 0.00000775 -0.00001482 0.00003098
atom 224 type 1 force = -0.00000910 0.00002246 -0.00000683
atom 225 type 1 force = -0.00000682 0.00000516 -0.00001663
atom 226 type 1 force = 0.00000044 -0.00001378 0.00000000
atom 227 type 1 force = -0.00000411 0.00003469 -0.00000000
atom 228 type 1 force = 0.00000024 -0.00002815 0.00000017
atom 229 type 1 force = -0.00000682 0.00000516 0.00001663
atom 230 type 1 force = -0.00000012 -0.00001089 0.00000023
atom 231 type 1 force = -0.00001661 0.00000522 0.00000687
atom 232 type 1 force = 0.00000024 -0.00002815 -0.00000017
atom 233 type 1 force = 0.00000202 0.00000847 -0.00000322
atom 234 type 1 force = -0.00000007 -0.00001787 0.00000000
atom 235 type 1 force = -0.00000156 -0.00002043 0.00000000
atom 236 type 1 force = -0.00000013 -0.00000372 0.00000003
atom 237 type 1 force = 0.00000202 0.00000847 0.00000322
atom 238 type 1 force = -0.00000012 -0.00001089 -0.00000023
atom 239 type 1 force = -0.00001661 0.00000522 -0.00000687
atom 240 type 1 force = -0.00000013 -0.00000372 -0.00000003
atom 241 type 1 force = 0.00000714 0.00000536 0.00001663
atom 242 type 1 force = 0.00003851 0.00003503 0.00000000
atom 243 type 1 force = 0.00000378 0.00003281 -0.00000000
atom 244 type 1 force = -0.00003113 -0.00002824 -0.00003118
atom 245 type 1 force = 0.00000714 0.00000536 -0.00001663
atom 246 type 1 force = -0.00000638 0.00001643 0.00000647
atom 247 type 1 force = 0.00001671 0.00000534 -0.00000703
atom 248 type 1 force = -0.00003113 -0.00002824 0.00003118
atom 249 type 1 force = -0.00000132 0.00000841 0.00000277
atom 250 type 1 force = -0.00001270 0.00000400 0.00000000
atom 251 type 1 force = 0.00000150 -0.00002056 0.00000000
atom 252 type 1 force = 0.00000918 0.00002266 -0.00000708
atom 253 type 1 force = -0.00000132 0.00000841 -0.00000277
atom 254 type 1 force = -0.00000638 0.00001643 -0.00000647
atom 255 type 1 force = 0.00001671 0.00000534 0.00000703
atom 256 type 1 force = 0.00000918 0.00002266 0.00000708
Total force = 0.008262 Total SCF correction = 0.000036
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.39
-0.00002303 0.00000000 0.00000000 -3.39 0.00 0.00
0.00000000 -0.00002301 0.00000000 0.00 -3.39 0.00
0.00000000 0.00000000 -0.00002303 0.00 0.00 -3.39
Writing all to output data dir ./tmp/al256_paw.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 65.62s CPU 67.11s WALL ( 1 calls)
electrons : 3993.20s CPU 4020.00s WALL ( 1 calls)
forces : 32.17s CPU 32.95s WALL ( 1 calls)
stress : 34.95s CPU 36.66s WALL ( 1 calls)
Called by init_run:
wfcinit : 55.15s CPU 56.27s WALL ( 1 calls)
potinit : 2.30s CPU 2.53s WALL ( 1 calls)
hinit0 : 0.97s CPU 1.02s WALL ( 1 calls)
Called by electrons:
c_bands : 3375.76s CPU 3384.00s WALL ( 43 calls)
sum_band : 483.59s CPU 496.15s WALL ( 43 calls)
v_of_rho : 50.80s CPU 55.44s WALL ( 43 calls)
newd : 36.58s CPU 37.20s WALL ( 43 calls)
PAW_pot : 37.63s CPU 37.94s WALL ( 43 calls)
mix_rho : 4.63s CPU 4.83s WALL ( 43 calls)
Called by c_bands:
init_us_2 : 133.70s CPU 135.08s WALL ( 88 calls)
cegterg : 2953.55s CPU 2960.05s WALL ( 43 calls)
Called by *egterg:
cdiaghg : 81.06s CPU 26.11s WALL ( 221 calls)
h_psi : 1692.78s CPU 1736.38s WALL ( 223 calls)
s_psi : 744.34s CPU 751.61s WALL ( 223 calls)
g_psi : 3.91s CPU 3.95s WALL ( 179 calls)
Called by h_psi:
h_psi:calbec : 732.44s CPU 739.65s WALL ( 223 calls)
vloc_psi : 210.31s CPU 236.91s WALL ( 223 calls)
add_vuspsi : 742.67s CPU 749.00s WALL ( 223 calls)
General routines
calbec : 1013.41s CPU 1023.32s WALL ( 268 calls)
fft : 34.32s CPU 38.51s WALL ( 583 calls)
ffts : 1.62s CPU 1.75s WALL ( 86 calls)
interpolate : 4.19s CPU 4.57s WALL ( 43 calls)
Parallel routines
PWSCF : 1h 8m CPU 1h 9m WALL
This run was terminated on: 8:26: 7 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Si NC 64 — 벤치마크 6종
입력 파일 si64_nc.in
&control calculation='scf', prefix='si64_nc', outdir='./tmp', pseudo_dir='../pseudo' tprnfor=.true., tstress=.true. / &system ibrav=0, nat=64, ntyp=1 ecutwfc=24 / &electrons conv_thr=1d-9 / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF CELL_PARAMETERS angstrom 10.86000000 0.00000000 0.00000000 0.00000000 10.86000000 0.00000000 0.00000000 0.00000000 10.86000000 ATOMIC_POSITIONS crystal Si 0.01000000 0.00000000 0.00000000 Si 0.00000000 0.25000000 0.25000000 Si 0.25000000 0.00000000 0.25000000 Si 0.25000000 0.25000000 0.00000000 Si 0.12500000 0.12500000 0.12500000 Si 0.12500000 0.37500000 0.37500000 Si 0.37500000 0.12500000 0.37500000 Si 0.37500000 0.37500000 0.12500000 Si 0.00000000 0.00000000 0.50000000 Si 0.00000000 0.25000000 0.75000000 Si 0.25000000 0.00000000 0.75000000 Si 0.25000000 0.25000000 0.50000000 Si 0.12500000 0.12500000 0.62500000 Si 0.12500000 0.37500000 0.87500000 Si 0.37500000 0.12500000 0.87500000 Si 0.37500000 0.37500000 0.62500000 Si 0.00000000 0.50000000 0.00000000 Si 0.00000000 0.75000000 0.25000000 Si 0.25000000 0.50000000 0.25000000 Si 0.25000000 0.75000000 0.00000000 Si 0.12500000 0.62500000 0.12500000 Si 0.12500000 0.87500000 0.37500000 Si 0.37500000 0.62500000 0.37500000 Si 0.37500000 0.87500000 0.12500000 Si 0.00000000 0.50000000 0.50000000 Si 0.00000000 0.75000000 0.75000000 Si 0.25000000 0.50000000 0.75000000 Si 0.25000000 0.75000000 0.50000000 Si 0.12500000 0.62500000 0.62500000 Si 0.12500000 0.87500000 0.87500000 Si 0.37500000 0.62500000 0.87500000 Si 0.37500000 0.87500000 0.62500000 Si 0.50000000 0.00000000 0.00000000 Si 0.50000000 0.25000000 0.25000000 Si 0.75000000 0.00000000 0.25000000 Si 0.75000000 0.25000000 0.00000000 Si 0.62500000 0.12500000 0.12500000 Si 0.62500000 0.37500000 0.37500000 Si 0.87500000 0.12500000 0.37500000 Si 0.87500000 0.37500000 0.12500000 Si 0.50000000 0.00000000 0.50000000 Si 0.50000000 0.25000000 0.75000000 Si 0.75000000 0.00000000 0.75000000 Si 0.75000000 0.25000000 0.50000000 Si 0.62500000 0.12500000 0.62500000 Si 0.62500000 0.37500000 0.87500000 Si 0.87500000 0.12500000 0.87500000 Si 0.87500000 0.37500000 0.62500000 Si 0.50000000 0.50000000 0.00000000 Si 0.50000000 0.75000000 0.25000000 Si 0.75000000 0.50000000 0.25000000 Si 0.75000000 0.75000000 0.00000000 Si 0.62500000 0.62500000 0.12500000 Si 0.62500000 0.87500000 0.37500000 Si 0.87500000 0.62500000 0.37500000 Si 0.87500000 0.87500000 0.12500000 Si 0.50000000 0.50000000 0.50000000 Si 0.50000000 0.75000000 0.75000000 Si 0.75000000 0.50000000 0.75000000 Si 0.75000000 0.75000000 0.50000000 Si 0.62500000 0.62500000 0.62500000 Si 0.62500000 0.87500000 0.87500000 Si 0.87500000 0.62500000 0.87500000 Si 0.87500000 0.87500000 0.62500000 K_POINTS automatic 2 2 2 0 0 0
원본 QE 7.6 출력 — E = -507.20938995 Ry · SCF 14회 · 19.9 s · |F|max 0.053744
Program PWSCF v.7.6 starts on 20Oct2026 at 5: 9:56
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161471 MiB available memory on the printing compute node when the environment starts
Reading input from si64_nc.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 160 160 44 6852 6852 1000
Max 161 161 45 6855 6855 1001
Sum 3209 3209 885 137065 137065 20005
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 20.5224 a.u.
unit-cell volume = 8643.4292 (a.u.)^3
number of atoms/cell = 64
number of atomic types = 1
number of electrons = 256.00
number of Kohn-Sham states= 128
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 96.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 20.522426 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file:
/home/mino/fq/pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0100000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.0000000 0.2500000 0.2500000 )
3 Si tau( 3) = ( 0.2500000 0.0000000 0.2500000 )
4 Si tau( 4) = ( 0.2500000 0.2500000 0.0000000 )
5 Si tau( 5) = ( 0.1250000 0.1250000 0.1250000 )
6 Si tau( 6) = ( 0.1250000 0.3750000 0.3750000 )
7 Si tau( 7) = ( 0.3750000 0.1250000 0.3750000 )
8 Si tau( 8) = ( 0.3750000 0.3750000 0.1250000 )
9 Si tau( 9) = ( 0.0000000 0.0000000 0.5000000 )
10 Si tau( 10) = ( 0.0000000 0.2500000 0.7500000 )
11 Si tau( 11) = ( 0.2500000 0.0000000 0.7500000 )
12 Si tau( 12) = ( 0.2500000 0.2500000 0.5000000 )
13 Si tau( 13) = ( 0.1250000 0.1250000 0.6250000 )
14 Si tau( 14) = ( 0.1250000 0.3750000 0.8750000 )
15 Si tau( 15) = ( 0.3750000 0.1250000 0.8750000 )
16 Si tau( 16) = ( 0.3750000 0.3750000 0.6250000 )
17 Si tau( 17) = ( 0.0000000 0.5000000 0.0000000 )
18 Si tau( 18) = ( 0.0000000 0.7500000 0.2500000 )
19 Si tau( 19) = ( 0.2500000 0.5000000 0.2500000 )
20 Si tau( 20) = ( 0.2500000 0.7500000 0.0000000 )
21 Si tau( 21) = ( 0.1250000 0.6250000 0.1250000 )
22 Si tau( 22) = ( 0.1250000 0.8750000 0.3750000 )
23 Si tau( 23) = ( 0.3750000 0.6250000 0.3750000 )
24 Si tau( 24) = ( 0.3750000 0.8750000 0.1250000 )
25 Si tau( 25) = ( 0.0000000 0.5000000 0.5000000 )
26 Si tau( 26) = ( 0.0000000 0.7500000 0.7500000 )
27 Si tau( 27) = ( 0.2500000 0.5000000 0.7500000 )
28 Si tau( 28) = ( 0.2500000 0.7500000 0.5000000 )
29 Si tau( 29) = ( 0.1250000 0.6250000 0.6250000 )
30 Si tau( 30) = ( 0.1250000 0.8750000 0.8750000 )
31 Si tau( 31) = ( 0.3750000 0.6250000 0.8750000 )
32 Si tau( 32) = ( 0.3750000 0.8750000 0.6250000 )
33 Si tau( 33) = ( 0.5000000 0.0000000 0.0000000 )
34 Si tau( 34) = ( 0.5000000 0.2500000 0.2500000 )
35 Si tau( 35) = ( 0.7500000 0.0000000 0.2500000 )
36 Si tau( 36) = ( 0.7500000 0.2500000 0.0000000 )
37 Si tau( 37) = ( 0.6250000 0.1250000 0.1250000 )
38 Si tau( 38) = ( 0.6250000 0.3750000 0.3750000 )
39 Si tau( 39) = ( 0.8750000 0.1250000 0.3750000 )
40 Si tau( 40) = ( 0.8750000 0.3750000 0.1250000 )
41 Si tau( 41) = ( 0.5000000 0.0000000 0.5000000 )
42 Si tau( 42) = ( 0.5000000 0.2500000 0.7500000 )
43 Si tau( 43) = ( 0.7500000 0.0000000 0.7500000 )
44 Si tau( 44) = ( 0.7500000 0.2500000 0.5000000 )
45 Si tau( 45) = ( 0.6250000 0.1250000 0.6250000 )
46 Si tau( 46) = ( 0.6250000 0.3750000 0.8750000 )
47 Si tau( 47) = ( 0.8750000 0.1250000 0.8750000 )
48 Si tau( 48) = ( 0.8750000 0.3750000 0.6250000 )
49 Si tau( 49) = ( 0.5000000 0.5000000 0.0000000 )
50 Si tau( 50) = ( 0.5000000 0.7500000 0.2500000 )
51 Si tau( 51) = ( 0.7500000 0.5000000 0.2500000 )
52 Si tau( 52) = ( 0.7500000 0.7500000 0.0000000 )
53 Si tau( 53) = ( 0.6250000 0.6250000 0.1250000 )
54 Si tau( 54) = ( 0.6250000 0.8750000 0.3750000 )
55 Si tau( 55) = ( 0.8750000 0.6250000 0.3750000 )
56 Si tau( 56) = ( 0.8750000 0.8750000 0.1250000 )
57 Si tau( 57) = ( 0.5000000 0.5000000 0.5000000 )
58 Si tau( 58) = ( 0.5000000 0.7500000 0.7500000 )
59 Si tau( 59) = ( 0.7500000 0.5000000 0.7500000 )
60 Si tau( 60) = ( 0.7500000 0.7500000 0.5000000 )
61 Si tau( 61) = ( 0.6250000 0.6250000 0.6250000 )
62 Si tau( 62) = ( 0.6250000 0.8750000 0.8750000 )
63 Si tau( 63) = ( 0.8750000 0.6250000 0.8750000 )
64 Si tau( 64) = ( 0.8750000 0.8750000 0.6250000 )
number of k points= 6
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000
k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000
k( 6) = ( -0.5000000 0.0000000 0.5000000), wk = 0.5000000
Dense grid: 137065 G-vectors FFT dimensions: ( 72, 72, 72)
Estimated max dynamical RAM per process > 24.60 MB
Estimated total dynamical RAM > 950.49 MB
Initial potential from superposition of free atoms
starting charge 255.9683, renormalised to 256.0000
Starting wfcs are 256 randomized atomic wfcs
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.73E-04, avg # of iterations = 1.0
total cpu time spent up to now is 2.8 secs
total energy = -507.09827150 Ry
estimated scf accuracy < 1.90146709 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.43E-04, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
total energy = -507.19446318 Ry
estimated scf accuracy < 0.07106053 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.78E-05, avg # of iterations = 2.7
total cpu time spent up to now is 4.8 secs
total energy = -507.20841774 Ry
estimated scf accuracy < 0.00236277 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.23E-07, avg # of iterations = 4.5
total cpu time spent up to now is 6.5 secs
total energy = -507.20911896 Ry
estimated scf accuracy < 0.00119501 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.67E-07, avg # of iterations = 3.3
total cpu time spent up to now is 7.8 secs
total energy = -507.20936871 Ry
estimated scf accuracy < 0.00006465 Ry
iteration # 6 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.53E-08, avg # of iterations = 4.2
total cpu time spent up to now is 9.3 secs
total energy = -507.20938272 Ry
estimated scf accuracy < 0.00005872 Ry
iteration # 7 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.4 secs
total energy = -507.20938879 Ry
estimated scf accuracy < 0.00000563 Ry
iteration # 8 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.20E-09, avg # of iterations = 3.3
total cpu time spent up to now is 11.7 secs
total energy = -507.20938976 Ry
estimated scf accuracy < 0.00000110 Ry
iteration # 9 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.29E-10, avg # of iterations = 3.3
total cpu time spent up to now is 13.0 secs
total energy = -507.20938992 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 10 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.15E-11, avg # of iterations = 3.2
total cpu time spent up to now is 14.2 secs
total energy = -507.20938994 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 11 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.24E-11, avg # of iterations = 2.3
total cpu time spent up to now is 15.2 secs
total energy = -507.20938994 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 12 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-11, avg # of iterations = 2.8
total cpu time spent up to now is 16.4 secs
total energy = -507.20938995 Ry
estimated scf accuracy < 4.1E-09 Ry
iteration # 13 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.62E-12, avg # of iterations = 4.0
total cpu time spent up to now is 17.8 secs
total energy = -507.20938995 Ry
estimated scf accuracy < 2.3E-09 Ry
iteration # 14 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.99E-13, avg # of iterations = 2.0
total cpu time spent up to now is 18.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 17077 PWs) bands (ev):
-5.8853 -4.8242 -4.8072 -4.8016 -4.8014 -4.7964 -4.7840 -3.8826
-3.8510 -3.8383 -3.8367 -3.8361 -3.8357 -3.8352 -3.8351 -3.8345
-3.8330 -3.8217 -3.7954 -3.5505 -3.5440 -3.5334 -3.5244 -1.7636
-1.7493 -1.7361 -1.7361 -1.7269 -1.7189 -1.6024 -1.5897 -1.5698
-1.5675 -1.5666 -1.5659 -1.5657 -1.5649 -1.5640 -1.5620 -1.5421
-1.5199 -0.9423 -0.9313 -0.9271 -0.9137 0.5588 0.5592 0.5876
0.5886 0.5890 0.5903 0.5906 0.5917 0.5918 0.5933 0.6190
0.6245 2.1391 2.1591 2.1636 2.1663 2.1688 2.1702 2.1704
2.1716 2.1741 2.1742 2.1763 2.1890 2.2564 2.2592 2.2610
2.2722 2.2736 2.2736 2.2740 2.2741 2.2756 2.2882 2.2920
2.2971 2.5355 2.5478 2.5553 2.5555 2.5699 2.5776 3.1797
3.1880 3.1892 3.1902 3.1911 3.1997 4.1164 4.1455 4.1531
4.1539 4.1547 4.1550 4.1553 4.1566 4.1572 4.1578 4.1644
4.1889 4.6777 4.7026 4.7135 4.7158 4.7175 4.7184 4.7196
4.7205 4.7223 4.7236 4.7372 4.7509 4.8283 4.8426 4.8456
4.8474 4.8500 4.8519 4.8599 4.8889 6.0340 6.0499 6.0672
k = 0.0000 0.0000-0.5000 ( 17080 PWs) bands (ev):
-5.6129 -5.6115 -4.5882 -4.5603 -4.5564 -4.5541 -4.5522 -4.5500
-4.5466 -4.5241 -3.7333 -3.7120 -3.7038 -3.7036 -3.7007 -3.7004
-3.6940 -3.6741 -3.4875 -3.4874 -2.7802 -2.7716 -2.7594 -2.7577
-2.7571 -2.7553 -2.7446 -2.7359 -1.6876 -1.6569 -1.6555 -1.6554
-1.6553 -1.6552 -1.6548 -1.6211 -0.5208 -0.5116 -0.4917 -0.4914
-0.4900 -0.4896 -0.4745 -0.4663 -0.3483 -0.3378 -0.3281 -0.3279
-0.3259 -0.3254 -0.3142 -0.2964 0.3342 0.3349 1.7506 1.7530
1.7733 1.7766 1.7788 1.7808 1.7825 1.7856 1.7900 1.7909
1.7918 1.7953 1.7975 1.8017 1.8101 1.8242 2.6013 2.6030
2.6128 2.6139 2.6139 2.6142 2.6231 2.6260 3.3068 3.3131
3.3151 3.3217 3.3231 3.3232 3.3283 3.3327 3.4254 3.4334
3.4361 3.4364 3.4432 3.4441 3.4514 3.4516 3.4544 3.4550
3.4664 3.4682 3.5632 3.5713 3.5794 3.5809 3.5817 3.5829
3.5959 3.6101 4.5830 4.6069 4.6167 4.6167 4.6200 4.6205
4.6290 4.6419 4.7171 4.7237 4.7674 4.7814 4.7818 4.7819
4.7822 4.7823 4.8026 4.8076 5.2407 5.2408 5.2425 5.2455
k = 0.0000-0.5000-0.5000 ( 17164 PWs) bands (ev):
-5.3490 -5.3463 -5.3413 -5.3410 -4.3656 -4.3303 -4.3262 -4.3245
-4.3241 -4.3226 -4.3188 -4.2881 -3.3010 -3.3003 -3.2898 -3.2869
-3.2867 -3.2840 -3.2774 -3.2761 -3.0189 -3.0160 -3.0040 -3.0014
-3.0009 -2.9982 -2.9863 -2.9849 -2.1613 -2.1459 -2.1371 -2.1192
-1.1652 -1.1532 -1.1443 -1.1313 -0.7580 -0.7462 -0.7323 -0.7308
-0.7292 -0.7277 -0.7156 -0.7012 0.0897 0.0952 0.1146 0.1152
0.1178 0.1184 0.1393 0.1409 0.7520 0.7569 0.7680 0.7703
0.7726 0.7745 0.7852 0.7938 1.7070 1.7161 1.7165 1.7257
2.5623 2.5679 2.5819 2.5825 2.5903 2.5907 2.5993 2.6064
2.6624 2.6626 2.6658 2.6667 2.6718 2.6737 2.6768 2.6830
3.2533 3.2601 3.2725 3.2753 3.2776 3.2810 3.2912 3.2918
3.3606 3.3701 3.3829 3.3950 3.6021 3.6157 3.6200 3.6331
3.8696 3.8747 3.8789 3.8798 3.8825 3.8831 3.8898 3.8951
4.2000 4.2008 4.2078 4.2097 4.2130 4.2134 4.2215 4.2270
4.4074 4.4104 4.4124 4.4156 4.4215 4.4519 4.4553 4.4581
4.4602 4.4628 4.4677 4.5089 5.7262 5.7535 5.7588 5.7905
k =-0.5000-0.5000-0.5000 ( 17256 PWs) bands (ev):
-5.1116 -5.0899 -5.0856 -5.0842 -5.0827 -5.0816 -5.0777 -5.0610
-3.2480 -3.1954 -3.1670 -3.1649 -3.1625 -3.1615 -3.1610 -3.1598
-3.1595 -3.1592 -3.1589 -3.1586 -3.1584 -3.1580 -3.1577 -3.1573
-3.1572 -3.1559 -3.1557 -3.1548 -3.1524 -3.1502 -3.1253 -3.0740
-0.3909 -0.3672 -0.3224 -0.3210 -0.3192 -0.3175 -0.3168 -0.3164
-0.3162 -0.3159 -0.3152 -0.3148 -0.3141 -0.3135 -0.3129 -0.3125
-0.3124 -0.3121 -0.3113 -0.3095 -0.3079 -0.3070 -0.2656 -0.2334
2.1007 2.1098 2.1192 2.1245 2.1273 2.1310 2.1393 2.1438
2.4504 2.4612 2.4813 2.4913 2.4923 2.4944 2.4947 2.4950
2.4955 2.4968 2.4973 2.4974 2.4985 2.4987 2.4991 2.5005
2.5010 2.5017 2.5019 2.5042 2.5044 2.5155 2.5367 2.5501
3.7812 3.8143 3.8303 3.8314 3.8316 3.8357 3.8362 3.8376
3.8379 3.8381 3.8388 3.8388 3.8399 3.8400 3.8406 3.8409
3.8411 3.8423 3.8427 3.8464 3.8475 3.8475 3.8700 3.8978
5.2228 5.2802 5.2816 5.2834 5.2851 5.2875 5.2875 5.2879
5.2886 5.2889 5.2902 5.2913 5.2924 5.2941 5.2992 5.3617
k =-0.5000 0.0000 0.0000 ( 17080 PWs) bands (ev):
-5.6198 -5.6047 -4.5780 -4.5663 -4.5547 -4.5534 -4.5527 -4.5516
-4.5409 -4.5343 -3.7292 -3.7140 -3.7038 -3.7024 -3.7017 -3.7005
-3.6918 -3.6839 -3.4976 -3.4730 -2.7944 -2.7695 -2.7603 -2.7584
-2.7561 -2.7545 -2.7462 -2.7185 -1.6805 -1.6593 -1.6579 -1.6558
-1.6546 -1.6540 -1.6527 -1.6328 -0.5181 -0.5079 -0.4943 -0.4923
-0.4888 -0.4869 -0.4770 -0.4699 -0.3477 -0.3395 -0.3327 -0.3269
-0.3269 -0.3215 -0.3123 -0.2950 0.3281 0.3438 1.7361 1.7483
1.7746 1.7775 1.7791 1.7793 1.7821 1.7850 1.7891 1.7909
1.7912 1.7935 1.7980 1.8002 1.8251 1.8257 2.6077 2.6086
2.6086 2.6140 2.6154 2.6190 2.6190 2.6214 3.2901 3.3121
3.3137 3.3208 3.3234 3.3261 3.3285 3.3421 3.4166 3.4312
3.4372 3.4389 3.4442 3.4463 3.4505 3.4511 3.4547 3.4564
3.4721 3.4770 3.5725 3.5749 3.5752 3.5802 3.5821 3.5898
3.5931 3.5984 4.6049 4.6104 4.6157 4.6180 4.6187 4.6217
4.6272 4.6306 4.7233 4.7253 4.7368 4.7743 4.7812 4.7819
4.7823 4.7830 4.7891 4.8284 5.2184 5.2352 5.2459 5.2726
k =-0.5000 0.0000 0.5000 ( 17164 PWs) bands (ev):
-5.3582 -5.3455 -5.3418 -5.3320 -4.3470 -4.3319 -4.3260 -4.3257
-4.3230 -4.3226 -4.3178 -4.3071 -3.3262 -3.2956 -3.2882 -3.2877
-3.2861 -3.2856 -3.2796 -3.2563 -3.0278 -3.0109 -3.0026 -3.0017
-3.0005 -2.9998 -2.9925 -2.9678 -2.1511 -2.1479 -2.1354 -2.1315
-1.1588 -1.1572 -1.1420 -1.1411 -0.7569 -0.7397 -0.7308 -0.7306
-0.7296 -0.7292 -0.7203 -0.7007 0.0928 0.1012 0.1154 0.1164
0.1165 0.1175 0.1294 0.1430 0.7516 0.7534 0.7668 0.7705
0.7723 0.7756 0.7893 0.7941 1.7114 1.7158 1.7178 1.7219
2.5708 2.5761 2.5803 2.5849 2.5868 2.5885 2.5928 2.5988
2.6589 2.6616 2.6673 2.6678 2.6705 2.6715 2.6816 2.6829
3.2650 3.2677 3.2753 3.2764 3.2775 3.2783 3.2817 3.2885
3.3697 3.3716 3.3788 3.3806 3.6100 3.6175 3.6178 3.6265
3.8596 3.8704 3.8802 3.8802 3.8818 3.8820 3.8923 3.9001
4.1841 4.2015 4.2071 4.2109 4.2113 4.2150 4.2219 4.2351
4.4014 4.4104 4.4131 4.4149 4.4503 4.4567 4.4591 4.4591
4.4596 4.4617 4.4731 4.4880 5.7522 5.7550 5.7601 5.7626
highest occupied level (ev): 6.0672
! total energy = -507.20938995 Ry
estimated scf accuracy < 2.4E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 148.84506616 Ry
hartree contribution = 35.01490857 Ry
xc contribution = -153.52368360 Ry
ewald contribution = -537.54568108 Ry
convergence has been achieved in 14 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.05374401 0.00000000 0.00000000
atom 2 type 1 force = -0.00182806 -0.00045394 -0.00045394
atom 3 type 1 force = 0.00084801 0.00045425 0.00084111
atom 4 type 1 force = 0.00084801 0.00084111 0.00045425
atom 5 type 1 force = 0.01375886 0.01013386 0.01013386
atom 6 type 1 force = 0.00090284 -0.00011108 -0.00011108
atom 7 type 1 force = 0.00010142 -0.00011981 0.00009259
atom 8 type 1 force = 0.00010142 0.00009259 -0.00011981
atom 9 type 1 force = 0.00020075 0.00000000 0.00000000
atom 10 type 1 force = -0.00178062 0.00039453 -0.00039453
atom 11 type 1 force = 0.00084801 -0.00045425 -0.00084111
atom 12 type 1 force = 0.00013800 -0.00024967 0.00003150
atom 13 type 1 force = -0.00022545 0.00016420 0.00014853
atom 14 type 1 force = -0.00022545 -0.00014853 -0.00016420
atom 15 type 1 force = -0.00003341 -0.00013549 0.00013549
atom 16 type 1 force = -0.00007455 0.00010906 -0.00010906
atom 17 type 1 force = 0.00020075 0.00000000 0.00000000
atom 18 type 1 force = -0.00178062 -0.00039453 0.00039453
atom 19 type 1 force = 0.00013800 0.00003150 -0.00024967
atom 20 type 1 force = 0.00084801 -0.00084111 -0.00045425
atom 21 type 1 force = -0.00022545 0.00014853 0.00016420
atom 22 type 1 force = -0.00022545 -0.00016420 -0.00014853
atom 23 type 1 force = -0.00007455 -0.00010906 0.00010906
atom 24 type 1 force = -0.00003341 0.00013549 -0.00013549
atom 25 type 1 force = -0.00164994 0.00000000 0.00000000
atom 26 type 1 force = -0.00182806 0.00045394 0.00045394
atom 27 type 1 force = 0.00013800 -0.00003150 0.00024967
atom 28 type 1 force = 0.00013800 0.00024967 -0.00003150
atom 29 type 1 force = 0.00090284 0.00011108 0.00011108
atom 30 type 1 force = 0.01375886 -0.01013386 -0.01013386
atom 31 type 1 force = 0.00010142 -0.00009259 0.00011981
atom 32 type 1 force = 0.00010142 0.00011981 -0.00009259
atom 33 type 1 force = 0.00007345 0.00000000 0.00000000
atom 34 type 1 force = -0.00002208 -0.00003071 -0.00003071
atom 35 type 1 force = 0.00077170 0.00040206 -0.00077651
atom 36 type 1 force = 0.00077170 -0.00077651 0.00040206
atom 37 type 1 force = -0.00003868 0.00014334 0.00014334
atom 38 type 1 force = -0.00007435 -0.00011455 -0.00011455
atom 39 type 1 force = -0.00020401 -0.00018004 0.00013025
atom 40 type 1 force = -0.00020401 0.00013025 -0.00018004
atom 41 type 1 force = 0.00001222 0.00000000 0.00000000
atom 42 type 1 force = -0.00000867 0.00003268 -0.00003268
atom 43 type 1 force = 0.00077170 -0.00040206 0.00077651
atom 44 type 1 force = 0.00013700 0.00025726 0.00003202
atom 45 type 1 force = 0.00007733 0.00009512 0.00007489
atom 46 type 1 force = 0.00007733 -0.00007489 -0.00009512
atom 47 type 1 force = 0.01245138 -0.00758881 0.00758881
atom 48 type 1 force = 0.00086051 0.00010448 -0.00010448
atom 49 type 1 force = 0.00001222 0.00000000 0.00000000
atom 50 type 1 force = -0.00000867 -0.00003268 0.00003268
atom 51 type 1 force = 0.00013700 0.00003202 0.00025726
atom 52 type 1 force = 0.00077170 0.00077651 -0.00040206
atom 53 type 1 force = 0.00007733 0.00007489 0.00009512
atom 54 type 1 force = 0.00007733 -0.00009512 -0.00007489
atom 55 type 1 force = 0.00086051 -0.00010448 0.00010448
atom 56 type 1 force = 0.01245138 0.00758881 -0.00758881
atom 57 type 1 force = 0.00009220 0.00000000 0.00000000
atom 58 type 1 force = -0.00002208 0.00003071 0.00003071
atom 59 type 1 force = 0.00013700 -0.00003202 -0.00025726
atom 60 type 1 force = 0.00013700 -0.00025726 -0.00003202
atom 61 type 1 force = -0.00007435 0.00011455 0.00011455
atom 62 type 1 force = -0.00003868 -0.00014334 -0.00014334
atom 63 type 1 force = -0.00020401 -0.00013025 0.00018004
atom 64 type 1 force = -0.00020401 0.00018004 -0.00013025
Total force = 0.065212 Total SCF correction = 0.000031
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -16.57
-0.00011381 0.00000000 0.00000000 -16.74 0.00 0.00
0.00000000 -0.00011209 0.00000821 0.00 -16.49 1.21
0.00000000 0.00000821 -0.00011209 0.00 1.21 -16.49
Writing all to output data dir ./tmp/si64_nc.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.71s CPU 0.77s WALL ( 1 calls)
electrons : 17.29s CPU 18.05s WALL ( 1 calls)
forces : 0.21s CPU 0.22s WALL ( 1 calls)
stress : 0.61s CPU 0.63s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.64s CPU 0.68s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 15.76s CPU 16.48s WALL ( 15 calls)
sum_band : 1.43s CPU 1.47s WALL ( 15 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 15 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.51s CPU 0.52s WALL ( 99 calls)
cegterg : 14.94s CPU 15.65s WALL ( 45 calls)
Called by *egterg:
cdiaghg : 3.97s CPU 4.00s WALL ( 173 calls)
h_psi : 7.70s CPU 8.02s WALL ( 179 calls)
g_psi : 0.06s CPU 0.06s WALL ( 131 calls)
Called by h_psi:
h_psi:calbec : 1.10s CPU 1.18s WALL ( 179 calls)
vloc_psi : 5.43s CPU 5.56s WALL ( 179 calls)
add_vuspsi : 1.06s CPU 1.08s WALL ( 179 calls)
General routines
calbec : 1.54s CPU 1.64s WALL ( 230 calls)
fft : 0.02s CPU 0.02s WALL ( 50 calls)
ffts : 0.00s CPU 0.01s WALL ( 15 calls)
fftw : 5.43s CPU 5.56s WALL ( 37656 calls)
Parallel routines
PWSCF : 18.94s CPU 19.88s WALL
This run was terminated on: 5:10:16 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
최종 개선본 출력 — E = -507.20938995 Ry · SCF 14회 · 15.9 s · |F|max 0.053744
Program PWSCF v.7.6 starts on 20Oct2026 at 5: 9:40
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161258 MiB available memory on the printing compute node when the environment starts
Reading input from si64_nc.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 160 160 44 6852 6852 1000
Max 161 161 45 6855 6855 1001
Sum 3209 3209 885 137065 137065 20005
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 20.5224 a.u.
unit-cell volume = 8643.4292 (a.u.)^3
number of atoms/cell = 64
number of atomic types = 1
number of electrons = 256.00
number of Kohn-Sham states= 128
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 96.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 20.522426 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file:
/home/mino/fq/pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0100000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.0000000 0.2500000 0.2500000 )
3 Si tau( 3) = ( 0.2500000 0.0000000 0.2500000 )
4 Si tau( 4) = ( 0.2500000 0.2500000 0.0000000 )
5 Si tau( 5) = ( 0.1250000 0.1250000 0.1250000 )
6 Si tau( 6) = ( 0.1250000 0.3750000 0.3750000 )
7 Si tau( 7) = ( 0.3750000 0.1250000 0.3750000 )
8 Si tau( 8) = ( 0.3750000 0.3750000 0.1250000 )
9 Si tau( 9) = ( 0.0000000 0.0000000 0.5000000 )
10 Si tau( 10) = ( 0.0000000 0.2500000 0.7500000 )
11 Si tau( 11) = ( 0.2500000 0.0000000 0.7500000 )
12 Si tau( 12) = ( 0.2500000 0.2500000 0.5000000 )
13 Si tau( 13) = ( 0.1250000 0.1250000 0.6250000 )
14 Si tau( 14) = ( 0.1250000 0.3750000 0.8750000 )
15 Si tau( 15) = ( 0.3750000 0.1250000 0.8750000 )
16 Si tau( 16) = ( 0.3750000 0.3750000 0.6250000 )
17 Si tau( 17) = ( 0.0000000 0.5000000 0.0000000 )
18 Si tau( 18) = ( 0.0000000 0.7500000 0.2500000 )
19 Si tau( 19) = ( 0.2500000 0.5000000 0.2500000 )
20 Si tau( 20) = ( 0.2500000 0.7500000 0.0000000 )
21 Si tau( 21) = ( 0.1250000 0.6250000 0.1250000 )
22 Si tau( 22) = ( 0.1250000 0.8750000 0.3750000 )
23 Si tau( 23) = ( 0.3750000 0.6250000 0.3750000 )
24 Si tau( 24) = ( 0.3750000 0.8750000 0.1250000 )
25 Si tau( 25) = ( 0.0000000 0.5000000 0.5000000 )
26 Si tau( 26) = ( 0.0000000 0.7500000 0.7500000 )
27 Si tau( 27) = ( 0.2500000 0.5000000 0.7500000 )
28 Si tau( 28) = ( 0.2500000 0.7500000 0.5000000 )
29 Si tau( 29) = ( 0.1250000 0.6250000 0.6250000 )
30 Si tau( 30) = ( 0.1250000 0.8750000 0.8750000 )
31 Si tau( 31) = ( 0.3750000 0.6250000 0.8750000 )
32 Si tau( 32) = ( 0.3750000 0.8750000 0.6250000 )
33 Si tau( 33) = ( 0.5000000 0.0000000 0.0000000 )
34 Si tau( 34) = ( 0.5000000 0.2500000 0.2500000 )
35 Si tau( 35) = ( 0.7500000 0.0000000 0.2500000 )
36 Si tau( 36) = ( 0.7500000 0.2500000 0.0000000 )
37 Si tau( 37) = ( 0.6250000 0.1250000 0.1250000 )
38 Si tau( 38) = ( 0.6250000 0.3750000 0.3750000 )
39 Si tau( 39) = ( 0.8750000 0.1250000 0.3750000 )
40 Si tau( 40) = ( 0.8750000 0.3750000 0.1250000 )
41 Si tau( 41) = ( 0.5000000 0.0000000 0.5000000 )
42 Si tau( 42) = ( 0.5000000 0.2500000 0.7500000 )
43 Si tau( 43) = ( 0.7500000 0.0000000 0.7500000 )
44 Si tau( 44) = ( 0.7500000 0.2500000 0.5000000 )
45 Si tau( 45) = ( 0.6250000 0.1250000 0.6250000 )
46 Si tau( 46) = ( 0.6250000 0.3750000 0.8750000 )
47 Si tau( 47) = ( 0.8750000 0.1250000 0.8750000 )
48 Si tau( 48) = ( 0.8750000 0.3750000 0.6250000 )
49 Si tau( 49) = ( 0.5000000 0.5000000 0.0000000 )
50 Si tau( 50) = ( 0.5000000 0.7500000 0.2500000 )
51 Si tau( 51) = ( 0.7500000 0.5000000 0.2500000 )
52 Si tau( 52) = ( 0.7500000 0.7500000 0.0000000 )
53 Si tau( 53) = ( 0.6250000 0.6250000 0.1250000 )
54 Si tau( 54) = ( 0.6250000 0.8750000 0.3750000 )
55 Si tau( 55) = ( 0.8750000 0.6250000 0.3750000 )
56 Si tau( 56) = ( 0.8750000 0.8750000 0.1250000 )
57 Si tau( 57) = ( 0.5000000 0.5000000 0.5000000 )
58 Si tau( 58) = ( 0.5000000 0.7500000 0.7500000 )
59 Si tau( 59) = ( 0.7500000 0.5000000 0.7500000 )
60 Si tau( 60) = ( 0.7500000 0.7500000 0.5000000 )
61 Si tau( 61) = ( 0.6250000 0.6250000 0.6250000 )
62 Si tau( 62) = ( 0.6250000 0.8750000 0.8750000 )
63 Si tau( 63) = ( 0.8750000 0.6250000 0.8750000 )
64 Si tau( 64) = ( 0.8750000 0.8750000 0.6250000 )
number of k points= 6
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000
k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000
k( 6) = ( -0.5000000 0.0000000 0.5000000), wk = 0.5000000
Dense grid: 137065 G-vectors FFT dimensions: ( 72, 72, 72)
Estimated max dynamical RAM per process > 24.60 MB
Estimated total dynamical RAM > 950.49 MB
Initial potential from superposition of free atoms
starting charge 255.9683, renormalised to 256.0000
Starting wfcs are 256 randomized atomic wfcs
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.73E-04, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
total energy = -507.09827150 Ry
estimated scf accuracy < 1.90146709 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.43E-04, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs
total energy = -507.19446318 Ry
estimated scf accuracy < 0.07106053 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.78E-05, avg # of iterations = 2.7
total cpu time spent up to now is 4.0 secs
total energy = -507.20841774 Ry
estimated scf accuracy < 0.00236277 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.23E-07, avg # of iterations = 4.5
total cpu time spent up to now is 5.3 secs
total energy = -507.20911896 Ry
estimated scf accuracy < 0.00119501 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.67E-07, avg # of iterations = 3.3
total cpu time spent up to now is 6.4 secs
total energy = -507.20936871 Ry
estimated scf accuracy < 0.00006465 Ry
iteration # 6 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.53E-08, avg # of iterations = 4.2
total cpu time spent up to now is 7.6 secs
total energy = -507.20938272 Ry
estimated scf accuracy < 0.00005872 Ry
iteration # 7 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.5 secs
total energy = -507.20938879 Ry
estimated scf accuracy < 0.00000563 Ry
iteration # 8 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.20E-09, avg # of iterations = 3.3
total cpu time spent up to now is 9.6 secs
total energy = -507.20938976 Ry
estimated scf accuracy < 0.00000110 Ry
iteration # 9 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.29E-10, avg # of iterations = 3.3
total cpu time spent up to now is 10.6 secs
total energy = -507.20938992 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 10 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.15E-11, avg # of iterations = 3.2
total cpu time spent up to now is 11.6 secs
total energy = -507.20938994 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 11 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.24E-11, avg # of iterations = 2.3
total cpu time spent up to now is 12.4 secs
total energy = -507.20938994 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 12 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-11, avg # of iterations = 2.8
total cpu time spent up to now is 13.4 secs
total energy = -507.20938995 Ry
estimated scf accuracy < 4.1E-09 Ry
iteration # 13 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.62E-12, avg # of iterations = 4.0
total cpu time spent up to now is 14.5 secs
total energy = -507.20938995 Ry
estimated scf accuracy < 2.3E-09 Ry
iteration # 14 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.99E-13, avg # of iterations = 2.0
total cpu time spent up to now is 15.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 17077 PWs) bands (ev):
-5.8853 -4.8242 -4.8072 -4.8016 -4.8014 -4.7964 -4.7840 -3.8826
-3.8510 -3.8383 -3.8367 -3.8361 -3.8357 -3.8352 -3.8351 -3.8345
-3.8330 -3.8217 -3.7954 -3.5505 -3.5440 -3.5334 -3.5244 -1.7636
-1.7493 -1.7361 -1.7361 -1.7269 -1.7189 -1.6024 -1.5897 -1.5698
-1.5675 -1.5666 -1.5659 -1.5657 -1.5649 -1.5640 -1.5620 -1.5421
-1.5199 -0.9423 -0.9313 -0.9271 -0.9137 0.5588 0.5592 0.5876
0.5886 0.5890 0.5903 0.5906 0.5917 0.5918 0.5933 0.6190
0.6245 2.1391 2.1591 2.1636 2.1663 2.1688 2.1702 2.1704
2.1716 2.1741 2.1742 2.1763 2.1890 2.2564 2.2592 2.2610
2.2722 2.2736 2.2736 2.2740 2.2741 2.2756 2.2882 2.2920
2.2971 2.5355 2.5478 2.5553 2.5555 2.5699 2.5776 3.1797
3.1880 3.1892 3.1902 3.1911 3.1997 4.1164 4.1455 4.1531
4.1539 4.1547 4.1550 4.1553 4.1566 4.1572 4.1578 4.1644
4.1889 4.6777 4.7026 4.7135 4.7158 4.7175 4.7184 4.7196
4.7205 4.7223 4.7236 4.7372 4.7509 4.8283 4.8426 4.8456
4.8474 4.8500 4.8519 4.8599 4.8889 6.0340 6.0499 6.0672
k = 0.0000 0.0000-0.5000 ( 17080 PWs) bands (ev):
-5.6129 -5.6115 -4.5882 -4.5603 -4.5564 -4.5541 -4.5522 -4.5500
-4.5466 -4.5241 -3.7333 -3.7120 -3.7038 -3.7036 -3.7007 -3.7004
-3.6940 -3.6741 -3.4875 -3.4874 -2.7802 -2.7716 -2.7594 -2.7577
-2.7571 -2.7553 -2.7446 -2.7359 -1.6876 -1.6569 -1.6555 -1.6554
-1.6553 -1.6552 -1.6548 -1.6211 -0.5208 -0.5116 -0.4917 -0.4914
-0.4900 -0.4896 -0.4745 -0.4663 -0.3483 -0.3378 -0.3281 -0.3279
-0.3259 -0.3254 -0.3142 -0.2964 0.3342 0.3349 1.7506 1.7530
1.7733 1.7766 1.7788 1.7808 1.7825 1.7856 1.7900 1.7909
1.7918 1.7953 1.7975 1.8017 1.8101 1.8242 2.6013 2.6030
2.6128 2.6139 2.6139 2.6142 2.6231 2.6260 3.3068 3.3131
3.3151 3.3217 3.3231 3.3232 3.3283 3.3327 3.4254 3.4334
3.4361 3.4364 3.4432 3.4441 3.4514 3.4516 3.4544 3.4550
3.4664 3.4682 3.5632 3.5713 3.5794 3.5809 3.5817 3.5829
3.5959 3.6101 4.5830 4.6069 4.6167 4.6167 4.6200 4.6205
4.6290 4.6419 4.7171 4.7237 4.7674 4.7814 4.7818 4.7819
4.7822 4.7823 4.8026 4.8076 5.2407 5.2408 5.2425 5.2455
k = 0.0000-0.5000-0.5000 ( 17164 PWs) bands (ev):
-5.3490 -5.3463 -5.3413 -5.3410 -4.3656 -4.3303 -4.3262 -4.3245
-4.3241 -4.3226 -4.3188 -4.2881 -3.3010 -3.3003 -3.2898 -3.2869
-3.2867 -3.2840 -3.2774 -3.2761 -3.0189 -3.0160 -3.0040 -3.0014
-3.0009 -2.9982 -2.9863 -2.9849 -2.1613 -2.1459 -2.1371 -2.1192
-1.1652 -1.1532 -1.1443 -1.1313 -0.7580 -0.7462 -0.7323 -0.7308
-0.7292 -0.7277 -0.7156 -0.7012 0.0897 0.0952 0.1146 0.1152
0.1178 0.1184 0.1393 0.1409 0.7520 0.7569 0.7680 0.7703
0.7726 0.7745 0.7852 0.7938 1.7070 1.7161 1.7165 1.7257
2.5623 2.5679 2.5819 2.5825 2.5903 2.5907 2.5993 2.6064
2.6624 2.6626 2.6658 2.6667 2.6718 2.6737 2.6768 2.6830
3.2533 3.2601 3.2725 3.2753 3.2776 3.2810 3.2912 3.2918
3.3606 3.3701 3.3829 3.3950 3.6021 3.6157 3.6200 3.6331
3.8696 3.8747 3.8789 3.8798 3.8825 3.8831 3.8898 3.8951
4.2000 4.2008 4.2078 4.2097 4.2130 4.2134 4.2215 4.2270
4.4074 4.4104 4.4124 4.4156 4.4215 4.4519 4.4553 4.4581
4.4602 4.4628 4.4677 4.5089 5.7262 5.7535 5.7588 5.7905
k =-0.5000-0.5000-0.5000 ( 17256 PWs) bands (ev):
-5.1116 -5.0899 -5.0856 -5.0842 -5.0827 -5.0816 -5.0777 -5.0610
-3.2480 -3.1954 -3.1670 -3.1649 -3.1625 -3.1615 -3.1610 -3.1598
-3.1595 -3.1592 -3.1589 -3.1586 -3.1584 -3.1580 -3.1577 -3.1573
-3.1572 -3.1559 -3.1557 -3.1548 -3.1524 -3.1502 -3.1253 -3.0740
-0.3909 -0.3672 -0.3224 -0.3210 -0.3192 -0.3175 -0.3168 -0.3164
-0.3162 -0.3159 -0.3152 -0.3148 -0.3141 -0.3135 -0.3129 -0.3125
-0.3124 -0.3121 -0.3113 -0.3095 -0.3079 -0.3070 -0.2656 -0.2334
2.1007 2.1098 2.1192 2.1245 2.1273 2.1310 2.1393 2.1438
2.4504 2.4612 2.4813 2.4913 2.4923 2.4944 2.4947 2.4950
2.4955 2.4968 2.4973 2.4974 2.4985 2.4987 2.4991 2.5005
2.5010 2.5017 2.5019 2.5042 2.5044 2.5155 2.5367 2.5501
3.7812 3.8143 3.8303 3.8314 3.8316 3.8357 3.8362 3.8376
3.8379 3.8381 3.8388 3.8388 3.8399 3.8400 3.8406 3.8409
3.8411 3.8423 3.8427 3.8464 3.8475 3.8475 3.8700 3.8978
5.2228 5.2802 5.2816 5.2834 5.2851 5.2875 5.2875 5.2879
5.2886 5.2889 5.2902 5.2913 5.2924 5.2941 5.2992 5.3617
k =-0.5000 0.0000 0.0000 ( 17080 PWs) bands (ev):
-5.6198 -5.6047 -4.5780 -4.5663 -4.5547 -4.5534 -4.5527 -4.5516
-4.5409 -4.5343 -3.7292 -3.7140 -3.7038 -3.7024 -3.7017 -3.7005
-3.6918 -3.6839 -3.4976 -3.4730 -2.7944 -2.7695 -2.7603 -2.7584
-2.7561 -2.7545 -2.7462 -2.7185 -1.6805 -1.6593 -1.6579 -1.6558
-1.6546 -1.6540 -1.6527 -1.6328 -0.5181 -0.5079 -0.4943 -0.4923
-0.4888 -0.4869 -0.4770 -0.4699 -0.3477 -0.3395 -0.3327 -0.3269
-0.3269 -0.3215 -0.3123 -0.2950 0.3281 0.3438 1.7361 1.7483
1.7746 1.7775 1.7791 1.7793 1.7821 1.7850 1.7891 1.7909
1.7912 1.7935 1.7980 1.8002 1.8251 1.8257 2.6077 2.6086
2.6086 2.6140 2.6154 2.6190 2.6190 2.6214 3.2901 3.3121
3.3137 3.3208 3.3234 3.3261 3.3285 3.3421 3.4166 3.4312
3.4372 3.4389 3.4442 3.4463 3.4505 3.4511 3.4547 3.4564
3.4721 3.4770 3.5725 3.5749 3.5752 3.5802 3.5821 3.5898
3.5931 3.5984 4.6049 4.6104 4.6157 4.6180 4.6187 4.6217
4.6272 4.6306 4.7233 4.7253 4.7368 4.7743 4.7812 4.7819
4.7823 4.7830 4.7891 4.8284 5.2184 5.2352 5.2459 5.2726
k =-0.5000 0.0000 0.5000 ( 17164 PWs) bands (ev):
-5.3582 -5.3455 -5.3418 -5.3320 -4.3470 -4.3319 -4.3260 -4.3257
-4.3230 -4.3226 -4.3178 -4.3071 -3.3262 -3.2956 -3.2882 -3.2877
-3.2861 -3.2856 -3.2796 -3.2563 -3.0278 -3.0109 -3.0026 -3.0017
-3.0005 -2.9998 -2.9925 -2.9678 -2.1511 -2.1479 -2.1354 -2.1315
-1.1588 -1.1572 -1.1420 -1.1411 -0.7569 -0.7397 -0.7308 -0.7306
-0.7296 -0.7292 -0.7203 -0.7007 0.0928 0.1012 0.1154 0.1164
0.1165 0.1175 0.1294 0.1430 0.7516 0.7534 0.7668 0.7705
0.7723 0.7756 0.7893 0.7941 1.7114 1.7158 1.7178 1.7219
2.5708 2.5761 2.5803 2.5849 2.5868 2.5885 2.5928 2.5988
2.6589 2.6616 2.6673 2.6678 2.6705 2.6715 2.6816 2.6829
3.2650 3.2677 3.2753 3.2764 3.2775 3.2783 3.2817 3.2885
3.3697 3.3716 3.3788 3.3806 3.6100 3.6175 3.6178 3.6265
3.8596 3.8704 3.8802 3.8802 3.8818 3.8820 3.8923 3.9001
4.1841 4.2015 4.2071 4.2109 4.2113 4.2150 4.2219 4.2351
4.4014 4.4104 4.4131 4.4149 4.4503 4.4567 4.4591 4.4591
4.4596 4.4617 4.4731 4.4880 5.7522 5.7550 5.7601 5.7626
highest occupied level (ev): 6.0672
! total energy = -507.20938995 Ry
estimated scf accuracy < 2.4E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 148.84506616 Ry
hartree contribution = 35.01490857 Ry
xc contribution = -153.52368360 Ry
ewald contribution = -537.54568108 Ry
convergence has been achieved in 14 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.05374401 0.00000000 0.00000000
atom 2 type 1 force = -0.00182806 -0.00045394 -0.00045394
atom 3 type 1 force = 0.00084801 0.00045425 0.00084111
atom 4 type 1 force = 0.00084801 0.00084111 0.00045425
atom 5 type 1 force = 0.01375886 0.01013386 0.01013386
atom 6 type 1 force = 0.00090284 -0.00011108 -0.00011108
atom 7 type 1 force = 0.00010142 -0.00011981 0.00009259
atom 8 type 1 force = 0.00010142 0.00009259 -0.00011981
atom 9 type 1 force = 0.00020075 0.00000000 0.00000000
atom 10 type 1 force = -0.00178062 0.00039453 -0.00039453
atom 11 type 1 force = 0.00084801 -0.00045425 -0.00084111
atom 12 type 1 force = 0.00013800 -0.00024967 0.00003150
atom 13 type 1 force = -0.00022545 0.00016420 0.00014853
atom 14 type 1 force = -0.00022545 -0.00014853 -0.00016420
atom 15 type 1 force = -0.00003341 -0.00013549 0.00013549
atom 16 type 1 force = -0.00007455 0.00010906 -0.00010906
atom 17 type 1 force = 0.00020075 0.00000000 0.00000000
atom 18 type 1 force = -0.00178062 -0.00039453 0.00039453
atom 19 type 1 force = 0.00013800 0.00003150 -0.00024967
atom 20 type 1 force = 0.00084801 -0.00084111 -0.00045425
atom 21 type 1 force = -0.00022545 0.00014853 0.00016420
atom 22 type 1 force = -0.00022545 -0.00016420 -0.00014853
atom 23 type 1 force = -0.00007455 -0.00010906 0.00010906
atom 24 type 1 force = -0.00003341 0.00013549 -0.00013549
atom 25 type 1 force = -0.00164994 0.00000000 0.00000000
atom 26 type 1 force = -0.00182806 0.00045394 0.00045394
atom 27 type 1 force = 0.00013800 -0.00003150 0.00024967
atom 28 type 1 force = 0.00013800 0.00024967 -0.00003150
atom 29 type 1 force = 0.00090284 0.00011108 0.00011108
atom 30 type 1 force = 0.01375886 -0.01013386 -0.01013386
atom 31 type 1 force = 0.00010142 -0.00009259 0.00011981
atom 32 type 1 force = 0.00010142 0.00011981 -0.00009259
atom 33 type 1 force = 0.00007345 0.00000000 0.00000000
atom 34 type 1 force = -0.00002208 -0.00003071 -0.00003071
atom 35 type 1 force = 0.00077170 0.00040206 -0.00077651
atom 36 type 1 force = 0.00077170 -0.00077651 0.00040206
atom 37 type 1 force = -0.00003868 0.00014334 0.00014334
atom 38 type 1 force = -0.00007435 -0.00011455 -0.00011455
atom 39 type 1 force = -0.00020401 -0.00018004 0.00013025
atom 40 type 1 force = -0.00020401 0.00013025 -0.00018004
atom 41 type 1 force = 0.00001222 0.00000000 0.00000000
atom 42 type 1 force = -0.00000867 0.00003268 -0.00003268
atom 43 type 1 force = 0.00077170 -0.00040206 0.00077651
atom 44 type 1 force = 0.00013700 0.00025726 0.00003202
atom 45 type 1 force = 0.00007733 0.00009512 0.00007489
atom 46 type 1 force = 0.00007733 -0.00007489 -0.00009512
atom 47 type 1 force = 0.01245138 -0.00758881 0.00758881
atom 48 type 1 force = 0.00086051 0.00010448 -0.00010448
atom 49 type 1 force = 0.00001222 0.00000000 0.00000000
atom 50 type 1 force = -0.00000867 -0.00003268 0.00003268
atom 51 type 1 force = 0.00013700 0.00003202 0.00025726
atom 52 type 1 force = 0.00077170 0.00077651 -0.00040206
atom 53 type 1 force = 0.00007733 0.00007489 0.00009512
atom 54 type 1 force = 0.00007733 -0.00009512 -0.00007489
atom 55 type 1 force = 0.00086051 -0.00010448 0.00010448
atom 56 type 1 force = 0.01245138 0.00758881 -0.00758881
atom 57 type 1 force = 0.00009220 0.00000000 0.00000000
atom 58 type 1 force = -0.00002208 0.00003071 0.00003071
atom 59 type 1 force = 0.00013700 -0.00003202 -0.00025726
atom 60 type 1 force = 0.00013700 -0.00025726 -0.00003202
atom 61 type 1 force = -0.00007435 0.00011455 0.00011455
atom 62 type 1 force = -0.00003868 -0.00014334 -0.00014334
atom 63 type 1 force = -0.00020401 -0.00013025 0.00018004
atom 64 type 1 force = -0.00020401 0.00018004 -0.00013025
Total force = 0.065212 Total SCF correction = 0.000031
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -16.57
-0.00011381 0.00000000 0.00000000 -16.74 0.00 0.00
0.00000000 -0.00011209 0.00000821 0.00 -16.49 1.21
0.00000000 0.00000821 -0.00011209 0.00 1.21 -16.49
Writing all to output data dir ./tmp/si64_nc.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.68s CPU 0.67s WALL ( 1 calls)
electrons : 14.95s CPU 14.70s WALL ( 1 calls)
forces : 0.12s CPU 0.13s WALL ( 1 calls)
stress : 0.20s CPU 0.20s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.60s CPU 0.59s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 13.65s CPU 13.37s WALL ( 15 calls)
sum_band : 1.21s CPU 1.23s WALL ( 15 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 15 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.28s CPU 0.29s WALL ( 99 calls)
cegterg : 13.11s CPU 12.81s WALL ( 45 calls)
Called by *egterg:
cdiaghg : 2.86s CPU 1.94s WALL ( 173 calls)
h_psi : 7.15s CPU 7.38s WALL ( 179 calls)
g_psi : 0.06s CPU 0.07s WALL ( 131 calls)
Called by h_psi:
h_psi:calbec : 1.13s CPU 1.19s WALL ( 179 calls)
vloc_psi : 4.83s CPU 4.90s WALL ( 179 calls)
add_vuspsi : 1.07s CPU 1.09s WALL ( 179 calls)
General routines
calbec : 1.20s CPU 1.26s WALL ( 185 calls)
fft : 0.02s CPU 0.02s WALL ( 50 calls)
ffts : 0.01s CPU 0.01s WALL ( 15 calls)
Parallel routines
PWSCF : 16.06s CPU 15.90s WALL
This run was terminated on: 5: 9:56 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Si USPP 64 (Gamma) — 벤치마크 6종
입력 파일 si64_us_gamma.in
&control calculation='scf', prefix='si64_us_gamma', outdir='./tmp', pseudo_dir='../pseudo' tprnfor=.true., tstress=.true. / &system ibrav=0, nat=64, ntyp=1 ecutwfc=30, ecutrho=240 / &electrons conv_thr=1d-9 / ATOMIC_SPECIES Si 28.086 Si.pbe-n-rrkjus_psl.1.0.0.UPF CELL_PARAMETERS angstrom 10.86000000 0.00000000 0.00000000 0.00000000 10.86000000 0.00000000 0.00000000 0.00000000 10.86000000 ATOMIC_POSITIONS crystal Si 0.01000000 0.00000000 0.00000000 Si 0.00000000 0.25000000 0.25000000 Si 0.25000000 0.00000000 0.25000000 Si 0.25000000 0.25000000 0.00000000 Si 0.12500000 0.12500000 0.12500000 Si 0.12500000 0.37500000 0.37500000 Si 0.37500000 0.12500000 0.37500000 Si 0.37500000 0.37500000 0.12500000 Si 0.00000000 0.00000000 0.50000000 Si 0.00000000 0.25000000 0.75000000 Si 0.25000000 0.00000000 0.75000000 Si 0.25000000 0.25000000 0.50000000 Si 0.12500000 0.12500000 0.62500000 Si 0.12500000 0.37500000 0.87500000 Si 0.37500000 0.12500000 0.87500000 Si 0.37500000 0.37500000 0.62500000 Si 0.00000000 0.50000000 0.00000000 Si 0.00000000 0.75000000 0.25000000 Si 0.25000000 0.50000000 0.25000000 Si 0.25000000 0.75000000 0.00000000 Si 0.12500000 0.62500000 0.12500000 Si 0.12500000 0.87500000 0.37500000 Si 0.37500000 0.62500000 0.37500000 Si 0.37500000 0.87500000 0.12500000 Si 0.00000000 0.50000000 0.50000000 Si 0.00000000 0.75000000 0.75000000 Si 0.25000000 0.50000000 0.75000000 Si 0.25000000 0.75000000 0.50000000 Si 0.12500000 0.62500000 0.62500000 Si 0.12500000 0.87500000 0.87500000 Si 0.37500000 0.62500000 0.87500000 Si 0.37500000 0.87500000 0.62500000 Si 0.50000000 0.00000000 0.00000000 Si 0.50000000 0.25000000 0.25000000 Si 0.75000000 0.00000000 0.25000000 Si 0.75000000 0.25000000 0.00000000 Si 0.62500000 0.12500000 0.12500000 Si 0.62500000 0.37500000 0.37500000 Si 0.87500000 0.12500000 0.37500000 Si 0.87500000 0.37500000 0.12500000 Si 0.50000000 0.00000000 0.50000000 Si 0.50000000 0.25000000 0.75000000 Si 0.75000000 0.00000000 0.75000000 Si 0.75000000 0.25000000 0.50000000 Si 0.62500000 0.12500000 0.62500000 Si 0.62500000 0.37500000 0.87500000 Si 0.87500000 0.12500000 0.87500000 Si 0.87500000 0.37500000 0.62500000 Si 0.50000000 0.50000000 0.00000000 Si 0.50000000 0.75000000 0.25000000 Si 0.75000000 0.50000000 0.25000000 Si 0.75000000 0.75000000 0.00000000 Si 0.62500000 0.62500000 0.12500000 Si 0.62500000 0.87500000 0.37500000 Si 0.87500000 0.62500000 0.37500000 Si 0.87500000 0.87500000 0.12500000 Si 0.50000000 0.50000000 0.50000000 Si 0.50000000 0.75000000 0.75000000 Si 0.75000000 0.50000000 0.75000000 Si 0.75000000 0.75000000 0.50000000 Si 0.62500000 0.62500000 0.62500000 Si 0.62500000 0.87500000 0.87500000 Si 0.87500000 0.62500000 0.87500000 Si 0.87500000 0.87500000 0.62500000 K_POINTS gamma
원본 QE 7.6 출력 — E = -730.35861216 Ry · SCF 13회 · 8.9 s · |F|max 0.057537
Program PWSCF v.7.6 starts on 20Oct2026 at 4:30:30
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
160757 MiB available memory on the printing compute node when the environment starts
Reading input from si64_us_gamma.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
gamma-point specific algorithms are used
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
R & G space division: proc/nbgrp/npool/nimage = 40
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 200 99 24 13556 4792 592
Max 202 102 26 13566 4798 602
Sum 8045 4017 1005 542393 191735 23871
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 20.5224 a.u.
unit-cell volume = 8643.4292 (a.u.)^3
number of atoms/cell = 64
number of atomic types = 1
number of electrons = 256.00
number of Kohn-Sham states= 128
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 20.522426 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file:
/home/mino/fq/pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: fa25574f73a70a4139f2adfbefec430c
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0100000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.0000000 0.2500000 0.2500000 )
3 Si tau( 3) = ( 0.2500000 0.0000000 0.2500000 )
4 Si tau( 4) = ( 0.2500000 0.2500000 0.0000000 )
5 Si tau( 5) = ( 0.1250000 0.1250000 0.1250000 )
6 Si tau( 6) = ( 0.1250000 0.3750000 0.3750000 )
7 Si tau( 7) = ( 0.3750000 0.1250000 0.3750000 )
8 Si tau( 8) = ( 0.3750000 0.3750000 0.1250000 )
9 Si tau( 9) = ( 0.0000000 0.0000000 0.5000000 )
10 Si tau( 10) = ( 0.0000000 0.2500000 0.7500000 )
11 Si tau( 11) = ( 0.2500000 0.0000000 0.7500000 )
12 Si tau( 12) = ( 0.2500000 0.2500000 0.5000000 )
13 Si tau( 13) = ( 0.1250000 0.1250000 0.6250000 )
14 Si tau( 14) = ( 0.1250000 0.3750000 0.8750000 )
15 Si tau( 15) = ( 0.3750000 0.1250000 0.8750000 )
16 Si tau( 16) = ( 0.3750000 0.3750000 0.6250000 )
17 Si tau( 17) = ( 0.0000000 0.5000000 0.0000000 )
18 Si tau( 18) = ( 0.0000000 0.7500000 0.2500000 )
19 Si tau( 19) = ( 0.2500000 0.5000000 0.2500000 )
20 Si tau( 20) = ( 0.2500000 0.7500000 0.0000000 )
21 Si tau( 21) = ( 0.1250000 0.6250000 0.1250000 )
22 Si tau( 22) = ( 0.1250000 0.8750000 0.3750000 )
23 Si tau( 23) = ( 0.3750000 0.6250000 0.3750000 )
24 Si tau( 24) = ( 0.3750000 0.8750000 0.1250000 )
25 Si tau( 25) = ( 0.0000000 0.5000000 0.5000000 )
26 Si tau( 26) = ( 0.0000000 0.7500000 0.7500000 )
27 Si tau( 27) = ( 0.2500000 0.5000000 0.7500000 )
28 Si tau( 28) = ( 0.2500000 0.7500000 0.5000000 )
29 Si tau( 29) = ( 0.1250000 0.6250000 0.6250000 )
30 Si tau( 30) = ( 0.1250000 0.8750000 0.8750000 )
31 Si tau( 31) = ( 0.3750000 0.6250000 0.8750000 )
32 Si tau( 32) = ( 0.3750000 0.8750000 0.6250000 )
33 Si tau( 33) = ( 0.5000000 0.0000000 0.0000000 )
34 Si tau( 34) = ( 0.5000000 0.2500000 0.2500000 )
35 Si tau( 35) = ( 0.7500000 0.0000000 0.2500000 )
36 Si tau( 36) = ( 0.7500000 0.2500000 0.0000000 )
37 Si tau( 37) = ( 0.6250000 0.1250000 0.1250000 )
38 Si tau( 38) = ( 0.6250000 0.3750000 0.3750000 )
39 Si tau( 39) = ( 0.8750000 0.1250000 0.3750000 )
40 Si tau( 40) = ( 0.8750000 0.3750000 0.1250000 )
41 Si tau( 41) = ( 0.5000000 0.0000000 0.5000000 )
42 Si tau( 42) = ( 0.5000000 0.2500000 0.7500000 )
43 Si tau( 43) = ( 0.7500000 0.0000000 0.7500000 )
44 Si tau( 44) = ( 0.7500000 0.2500000 0.5000000 )
45 Si tau( 45) = ( 0.6250000 0.1250000 0.6250000 )
46 Si tau( 46) = ( 0.6250000 0.3750000 0.8750000 )
47 Si tau( 47) = ( 0.8750000 0.1250000 0.8750000 )
48 Si tau( 48) = ( 0.8750000 0.3750000 0.6250000 )
49 Si tau( 49) = ( 0.5000000 0.5000000 0.0000000 )
50 Si tau( 50) = ( 0.5000000 0.7500000 0.2500000 )
51 Si tau( 51) = ( 0.7500000 0.5000000 0.2500000 )
52 Si tau( 52) = ( 0.7500000 0.7500000 0.0000000 )
53 Si tau( 53) = ( 0.6250000 0.6250000 0.1250000 )
54 Si tau( 54) = ( 0.6250000 0.8750000 0.3750000 )
55 Si tau( 55) = ( 0.8750000 0.6250000 0.3750000 )
56 Si tau( 56) = ( 0.8750000 0.8750000 0.1250000 )
57 Si tau( 57) = ( 0.5000000 0.5000000 0.5000000 )
58 Si tau( 58) = ( 0.5000000 0.7500000 0.7500000 )
59 Si tau( 59) = ( 0.7500000 0.5000000 0.7500000 )
60 Si tau( 60) = ( 0.7500000 0.7500000 0.5000000 )
61 Si tau( 61) = ( 0.6250000 0.6250000 0.6250000 )
62 Si tau( 62) = ( 0.6250000 0.8750000 0.8750000 )
63 Si tau( 63) = ( 0.8750000 0.6250000 0.8750000 )
64 Si tau( 64) = ( 0.8750000 0.8750000 0.6250000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 271197 G-vectors FFT dimensions: ( 108, 108, 108)
Smooth grid: 95868 G-vectors FFT dimensions: ( 72, 72, 72)
Estimated max dynamical RAM per process > 51.47 MB
Estimated total dynamical RAM > 2.01 GB
Initial potential from superposition of free atoms
starting charge 255.9642, renormalised to 256.0000
Starting wfcs are 256 randomized atomic wfcs
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.96E-04, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -730.27210981 Ry
estimated scf accuracy < 1.94001692 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.58E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -730.33433310 Ry
estimated scf accuracy < 0.10235857 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.00E-05, avg # of iterations = 3.0
total cpu time spent up to now is 1.8 secs
total energy = -730.35654673 Ry
estimated scf accuracy < 0.00365986 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-06, avg # of iterations = 5.0
total cpu time spent up to now is 2.3 secs
total energy = -730.35835988 Ry
estimated scf accuracy < 0.00093645 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.66E-07, avg # of iterations = 5.0
total cpu time spent up to now is 2.8 secs
total energy = -730.35857147 Ry
estimated scf accuracy < 0.00012488 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.88E-08, avg # of iterations = 5.0
total cpu time spent up to now is 3.3 secs
total energy = -730.35860685 Ry
estimated scf accuracy < 0.00001242 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.85E-09, avg # of iterations = 9.0
total cpu time spent up to now is 3.8 secs
total energy = -730.35861134 Ry
estimated scf accuracy < 0.00000416 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.62E-09, avg # of iterations = 4.0
total cpu time spent up to now is 4.2 secs
total energy = -730.35861198 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 10.0
total cpu time spent up to now is 4.9 secs
total energy = -730.35861211 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 3.0
total cpu time spent up to now is 5.3 secs
total energy = -730.35861216 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.59E-11, avg # of iterations = 5.0
total cpu time spent up to now is 5.7 secs
total energy = -730.35861216 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.04E-12, avg # of iterations = 4.0
total cpu time spent up to now is 6.1 secs
total energy = -730.35861216 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.11E-13, avg # of iterations = 10.0
total cpu time spent up to now is 6.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 11936 PWs) bands (ev):
-5.7183 -4.6571 -4.6405 -4.6348 -4.6346 -4.6293 -4.6172 -3.7182
-3.6868 -3.6742 -3.6724 -3.6718 -3.6714 -3.6712 -3.6710 -3.6705
-3.6687 -3.6574 -3.6314 -3.3938 -3.3873 -3.3771 -3.3679 -1.5962
-1.5819 -1.5687 -1.5686 -1.5596 -1.5516 -1.4396 -1.4271 -1.4076
-1.4051 -1.4040 -1.4034 -1.4033 -1.4026 -1.4017 -1.3992 -1.3797
-1.3572 -0.7412 -0.7306 -0.7256 -0.7128 0.7377 0.7381 0.7661
0.7675 0.7678 0.7689 0.7695 0.7703 0.7705 0.7723 0.7978
0.8032 2.3544 2.3748 2.3793 2.3820 2.3843 2.3859 2.3860
2.3874 2.3897 2.3898 2.3919 2.4045 2.4701 2.4728 2.4745
2.4857 2.4870 2.4873 2.4875 2.4878 2.4892 2.5018 2.5052
2.5103 2.7180 2.7303 2.7374 2.7376 2.7522 2.7598 3.3817
3.3897 3.3911 3.3922 3.3929 3.4015 4.3179 4.3466 4.3539
4.3547 4.3556 4.3559 4.3562 4.3576 4.3582 4.3587 4.3652
4.3895 4.8813 4.9056 4.9165 4.9183 4.9202 4.9213 4.9222
4.9232 4.9253 4.9261 4.9397 4.9534 5.0319 5.0462 5.0492
5.0506 5.0537 5.0551 5.0632 5.0917 6.2424 6.2583 6.2756
highest occupied level (ev): 6.2756
! total energy = -730.35861216 Ry
estimated scf accuracy < 5.8E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 165.41220683 Ry
hartree contribution = 36.11461283 Ry
xc contribution = -394.33975308 Ry
ewald contribution = -537.54567874 Ry
convergence has been achieved in 13 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.05753668 0.00000000 0.00000000
atom 2 type 1 force = -0.00204019 -0.00050911 -0.00050911
atom 3 type 1 force = 0.00066622 0.00049985 0.00095829
atom 4 type 1 force = 0.00066622 0.00095829 0.00049985
atom 5 type 1 force = 0.01515813 0.01096296 0.01096296
atom 6 type 1 force = 0.00086334 -0.00015341 -0.00015341
atom 7 type 1 force = 0.00016124 -0.00013862 0.00016001
atom 8 type 1 force = 0.00016124 0.00016001 -0.00013862
atom 9 type 1 force = 0.00027581 0.00000000 0.00000000
atom 10 type 1 force = -0.00204526 0.00042012 -0.00042012
atom 11 type 1 force = 0.00066622 -0.00049985 -0.00095829
atom 12 type 1 force = 0.00000032 -0.00024214 0.00002326
atom 13 type 1 force = -0.00018294 0.00021090 0.00020147
atom 14 type 1 force = -0.00018294 -0.00020147 -0.00021090
atom 15 type 1 force = 0.00001433 -0.00017935 0.00017935
atom 16 type 1 force = -0.00011064 0.00020750 -0.00020750
atom 17 type 1 force = 0.00027581 0.00000000 0.00000000
atom 18 type 1 force = -0.00204526 -0.00042012 0.00042012
atom 19 type 1 force = 0.00000032 0.00002326 -0.00024214
atom 20 type 1 force = 0.00066622 -0.00095829 -0.00049985
atom 21 type 1 force = -0.00018294 0.00020147 0.00021090
atom 22 type 1 force = -0.00018294 -0.00021090 -0.00020147
atom 23 type 1 force = -0.00011064 -0.00020750 0.00020750
atom 24 type 1 force = 0.00001433 0.00017935 -0.00017935
atom 25 type 1 force = -0.00114994 0.00000000 0.00000000
atom 26 type 1 force = -0.00204019 0.00050911 0.00050911
atom 27 type 1 force = 0.00000032 -0.00002326 0.00024214
atom 28 type 1 force = 0.00000032 0.00024214 -0.00002326
atom 29 type 1 force = 0.00086334 0.00015341 0.00015341
atom 30 type 1 force = 0.01515813 -0.01096296 -0.01096296
atom 31 type 1 force = 0.00016124 -0.00016001 0.00013862
atom 32 type 1 force = 0.00016124 0.00013862 -0.00016001
atom 33 type 1 force = 0.00013636 0.00000000 0.00000000
atom 34 type 1 force = -0.00005808 -0.00002412 -0.00002412
atom 35 type 1 force = 0.00061770 0.00044624 -0.00088583
atom 36 type 1 force = 0.00061770 -0.00088583 0.00044624
atom 37 type 1 force = 0.00002011 0.00020525 0.00020525
atom 38 type 1 force = -0.00011360 -0.00022353 -0.00022353
atom 39 type 1 force = -0.00018420 -0.00022716 0.00018252
atom 40 type 1 force = -0.00018420 0.00018252 -0.00022716
atom 41 type 1 force = 0.00026894 0.00000000 0.00000000
atom 42 type 1 force = -0.00004592 0.00002297 -0.00002297
atom 43 type 1 force = 0.00061770 -0.00044624 0.00088583
atom 44 type 1 force = 0.00000852 0.00024695 0.00002499
atom 45 type 1 force = 0.00013778 0.00014557 0.00017051
atom 46 type 1 force = 0.00013778 -0.00017051 -0.00014557
atom 47 type 1 force = 0.01377501 -0.00813704 0.00813704
atom 48 type 1 force = 0.00076609 0.00013106 -0.00013106
atom 49 type 1 force = 0.00026894 0.00000000 0.00000000
atom 50 type 1 force = -0.00004592 -0.00002297 0.00002297
atom 51 type 1 force = 0.00000852 0.00002499 0.00024695
atom 52 type 1 force = 0.00061770 0.00088583 -0.00044624
atom 53 type 1 force = 0.00013778 0.00017051 0.00014557
atom 54 type 1 force = 0.00013778 -0.00014557 -0.00017051
atom 55 type 1 force = 0.00076609 -0.00013106 0.00013106
atom 56 type 1 force = 0.01377501 0.00813704 -0.00813704
atom 57 type 1 force = 0.00019557 0.00000000 0.00000000
atom 58 type 1 force = -0.00005808 0.00002412 0.00002412
atom 59 type 1 force = 0.00000852 -0.00002499 -0.00024695
atom 60 type 1 force = 0.00000852 -0.00024695 -0.00002499
atom 61 type 1 force = -0.00011360 0.00022353 0.00022353
atom 62 type 1 force = 0.00002011 -0.00020525 -0.00020525
atom 63 type 1 force = -0.00018420 -0.00018252 0.00022716
atom 64 type 1 force = -0.00018420 0.00022716 -0.00018252
Total force = 0.070233 Total SCF correction = 0.000046
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 28.87
0.00019499 0.00000000 0.00000000 28.68 0.00 0.00
0.00000000 0.00019686 0.00000921 0.00 28.96 1.35
0.00000000 0.00000921 0.00019686 0.00 1.35 28.96
Writing all to output data dir ./tmp/si64_us_gamma.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.28s CPU 0.33s WALL ( 1 calls)
electrons : 6.09s CPU 6.31s WALL ( 1 calls)
forces : 0.22s CPU 0.24s WALL ( 1 calls)
stress : 1.82s CPU 1.85s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.14s CPU 0.15s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 4.08s CPU 4.20s WALL ( 14 calls)
sum_band : 1.10s CPU 1.16s WALL ( 14 calls)
v_of_rho : 0.31s CPU 0.34s WALL ( 14 calls)
newd : 0.56s CPU 0.58s WALL ( 14 calls)
mix_rho : 0.03s CPU 0.04s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.25s CPU 0.26s WALL ( 30 calls)
regterg : 3.81s CPU 3.92s WALL ( 14 calls)
Called by *egterg:
rdiaghg : 1.26s CPU 1.27s WALL ( 81 calls)
h_psi : 1.72s CPU 1.81s WALL ( 83 calls)
s_psi : 0.46s CPU 0.47s WALL ( 83 calls)
g_psi : 0.01s CPU 0.01s WALL ( 68 calls)
Called by h_psi:
h_psi:calbec : 0.43s CPU 0.49s WALL ( 83 calls)
vloc_psi : 0.87s CPU 0.89s WALL ( 83 calls)
add_vuspsi : 0.41s CPU 0.41s WALL ( 83 calls)
General routines
calbec : 0.66s CPU 0.75s WALL ( 114 calls)
fft : 0.17s CPU 0.21s WALL ( 173 calls)
ffts : 0.01s CPU 0.01s WALL ( 28 calls)
fftw : 0.86s CPU 0.89s WALL ( 6532 calls)
interpolate : 0.02s CPU 0.03s WALL ( 14 calls)
Parallel routines
PWSCF : 8.59s CPU 8.95s WALL
This run was terminated on: 4:30:39 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
최종 개선본 출력 — E = -730.35861216 Ry · SCF 13회 · 5.9 s · |F|max 0.057537
Program PWSCF v.7.6 starts on 20Oct2026 at 5:48:26
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161273 MiB available memory on the printing compute node when the environment starts
Reading input from si64_us_gamma.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
gamma-point specific algorithms are used
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
R & G space division: proc/nbgrp/npool/nimage = 40
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 200 99 24 13556 4792 592
Max 202 102 26 13566 4798 602
Sum 8045 4017 1005 542393 191735 23871
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 20.5224 a.u.
unit-cell volume = 8643.4292 (a.u.)^3
number of atoms/cell = 64
number of atomic types = 1
number of electrons = 256.00
number of Kohn-Sham states= 128
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 20.522426 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file:
/home/mino/fq/pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: fa25574f73a70a4139f2adfbefec430c
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0100000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.0000000 0.2500000 0.2500000 )
3 Si tau( 3) = ( 0.2500000 0.0000000 0.2500000 )
4 Si tau( 4) = ( 0.2500000 0.2500000 0.0000000 )
5 Si tau( 5) = ( 0.1250000 0.1250000 0.1250000 )
6 Si tau( 6) = ( 0.1250000 0.3750000 0.3750000 )
7 Si tau( 7) = ( 0.3750000 0.1250000 0.3750000 )
8 Si tau( 8) = ( 0.3750000 0.3750000 0.1250000 )
9 Si tau( 9) = ( 0.0000000 0.0000000 0.5000000 )
10 Si tau( 10) = ( 0.0000000 0.2500000 0.7500000 )
11 Si tau( 11) = ( 0.2500000 0.0000000 0.7500000 )
12 Si tau( 12) = ( 0.2500000 0.2500000 0.5000000 )
13 Si tau( 13) = ( 0.1250000 0.1250000 0.6250000 )
14 Si tau( 14) = ( 0.1250000 0.3750000 0.8750000 )
15 Si tau( 15) = ( 0.3750000 0.1250000 0.8750000 )
16 Si tau( 16) = ( 0.3750000 0.3750000 0.6250000 )
17 Si tau( 17) = ( 0.0000000 0.5000000 0.0000000 )
18 Si tau( 18) = ( 0.0000000 0.7500000 0.2500000 )
19 Si tau( 19) = ( 0.2500000 0.5000000 0.2500000 )
20 Si tau( 20) = ( 0.2500000 0.7500000 0.0000000 )
21 Si tau( 21) = ( 0.1250000 0.6250000 0.1250000 )
22 Si tau( 22) = ( 0.1250000 0.8750000 0.3750000 )
23 Si tau( 23) = ( 0.3750000 0.6250000 0.3750000 )
24 Si tau( 24) = ( 0.3750000 0.8750000 0.1250000 )
25 Si tau( 25) = ( 0.0000000 0.5000000 0.5000000 )
26 Si tau( 26) = ( 0.0000000 0.7500000 0.7500000 )
27 Si tau( 27) = ( 0.2500000 0.5000000 0.7500000 )
28 Si tau( 28) = ( 0.2500000 0.7500000 0.5000000 )
29 Si tau( 29) = ( 0.1250000 0.6250000 0.6250000 )
30 Si tau( 30) = ( 0.1250000 0.8750000 0.8750000 )
31 Si tau( 31) = ( 0.3750000 0.6250000 0.8750000 )
32 Si tau( 32) = ( 0.3750000 0.8750000 0.6250000 )
33 Si tau( 33) = ( 0.5000000 0.0000000 0.0000000 )
34 Si tau( 34) = ( 0.5000000 0.2500000 0.2500000 )
35 Si tau( 35) = ( 0.7500000 0.0000000 0.2500000 )
36 Si tau( 36) = ( 0.7500000 0.2500000 0.0000000 )
37 Si tau( 37) = ( 0.6250000 0.1250000 0.1250000 )
38 Si tau( 38) = ( 0.6250000 0.3750000 0.3750000 )
39 Si tau( 39) = ( 0.8750000 0.1250000 0.3750000 )
40 Si tau( 40) = ( 0.8750000 0.3750000 0.1250000 )
41 Si tau( 41) = ( 0.5000000 0.0000000 0.5000000 )
42 Si tau( 42) = ( 0.5000000 0.2500000 0.7500000 )
43 Si tau( 43) = ( 0.7500000 0.0000000 0.7500000 )
44 Si tau( 44) = ( 0.7500000 0.2500000 0.5000000 )
45 Si tau( 45) = ( 0.6250000 0.1250000 0.6250000 )
46 Si tau( 46) = ( 0.6250000 0.3750000 0.8750000 )
47 Si tau( 47) = ( 0.8750000 0.1250000 0.8750000 )
48 Si tau( 48) = ( 0.8750000 0.3750000 0.6250000 )
49 Si tau( 49) = ( 0.5000000 0.5000000 0.0000000 )
50 Si tau( 50) = ( 0.5000000 0.7500000 0.2500000 )
51 Si tau( 51) = ( 0.7500000 0.5000000 0.2500000 )
52 Si tau( 52) = ( 0.7500000 0.7500000 0.0000000 )
53 Si tau( 53) = ( 0.6250000 0.6250000 0.1250000 )
54 Si tau( 54) = ( 0.6250000 0.8750000 0.3750000 )
55 Si tau( 55) = ( 0.8750000 0.6250000 0.3750000 )
56 Si tau( 56) = ( 0.8750000 0.8750000 0.1250000 )
57 Si tau( 57) = ( 0.5000000 0.5000000 0.5000000 )
58 Si tau( 58) = ( 0.5000000 0.7500000 0.7500000 )
59 Si tau( 59) = ( 0.7500000 0.5000000 0.7500000 )
60 Si tau( 60) = ( 0.7500000 0.7500000 0.5000000 )
61 Si tau( 61) = ( 0.6250000 0.6250000 0.6250000 )
62 Si tau( 62) = ( 0.6250000 0.8750000 0.8750000 )
63 Si tau( 63) = ( 0.8750000 0.6250000 0.8750000 )
64 Si tau( 64) = ( 0.8750000 0.8750000 0.6250000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 271197 G-vectors FFT dimensions: ( 108, 108, 108)
Smooth grid: 95868 G-vectors FFT dimensions: ( 72, 72, 72)
Estimated max dynamical RAM per process > 51.47 MB
Estimated total dynamical RAM > 2.01 GB
Initial potential from superposition of free atoms
starting charge 255.9642, renormalised to 256.0000
Starting wfcs are 256 randomized atomic wfcs
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.96E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -730.27210981 Ry
estimated scf accuracy < 1.94001692 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.58E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -730.33433310 Ry
estimated scf accuracy < 0.10235857 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.00E-05, avg # of iterations = 3.0
total cpu time spent up to now is 1.5 secs
total energy = -730.35654673 Ry
estimated scf accuracy < 0.00365986 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.9 secs
total energy = -730.35835988 Ry
estimated scf accuracy < 0.00093645 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.66E-07, avg # of iterations = 5.0
total cpu time spent up to now is 2.2 secs
total energy = -730.35857147 Ry
estimated scf accuracy < 0.00012488 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.88E-08, avg # of iterations = 5.0
total cpu time spent up to now is 2.5 secs
total energy = -730.35860685 Ry
estimated scf accuracy < 0.00001242 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.85E-09, avg # of iterations = 9.0
total cpu time spent up to now is 3.0 secs
total energy = -730.35861134 Ry
estimated scf accuracy < 0.00000416 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.62E-09, avg # of iterations = 4.0
total cpu time spent up to now is 3.3 secs
total energy = -730.35861198 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 10.0
total cpu time spent up to now is 3.7 secs
total energy = -730.35861211 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 3.0
total cpu time spent up to now is 4.0 secs
total energy = -730.35861216 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.59E-11, avg # of iterations = 5.0
total cpu time spent up to now is 4.4 secs
total energy = -730.35861216 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.04E-12, avg # of iterations = 4.0
total cpu time spent up to now is 4.7 secs
total energy = -730.35861216 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.11E-13, avg # of iterations = 10.0
total cpu time spent up to now is 5.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 11936 PWs) bands (ev):
-5.7183 -4.6571 -4.6405 -4.6348 -4.6346 -4.6293 -4.6172 -3.7182
-3.6868 -3.6742 -3.6724 -3.6718 -3.6714 -3.6712 -3.6710 -3.6705
-3.6687 -3.6574 -3.6314 -3.3938 -3.3873 -3.3771 -3.3679 -1.5962
-1.5819 -1.5687 -1.5686 -1.5596 -1.5516 -1.4396 -1.4271 -1.4076
-1.4051 -1.4040 -1.4034 -1.4033 -1.4026 -1.4017 -1.3992 -1.3797
-1.3572 -0.7412 -0.7306 -0.7256 -0.7128 0.7377 0.7381 0.7661
0.7675 0.7678 0.7689 0.7695 0.7703 0.7705 0.7723 0.7978
0.8032 2.3544 2.3748 2.3793 2.3820 2.3843 2.3859 2.3860
2.3874 2.3897 2.3898 2.3919 2.4045 2.4701 2.4728 2.4745
2.4857 2.4870 2.4873 2.4875 2.4878 2.4892 2.5018 2.5052
2.5103 2.7180 2.7303 2.7374 2.7376 2.7522 2.7598 3.3817
3.3897 3.3911 3.3922 3.3929 3.4015 4.3179 4.3466 4.3539
4.3547 4.3556 4.3559 4.3562 4.3576 4.3582 4.3587 4.3652
4.3895 4.8813 4.9056 4.9165 4.9183 4.9202 4.9213 4.9222
4.9232 4.9253 4.9261 4.9397 4.9534 5.0319 5.0462 5.0492
5.0506 5.0537 5.0551 5.0632 5.0917 6.2424 6.2583 6.2756
highest occupied level (ev): 6.2756
! total energy = -730.35861216 Ry
estimated scf accuracy < 5.8E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 165.41220683 Ry
hartree contribution = 36.11461283 Ry
xc contribution = -394.33975308 Ry
ewald contribution = -537.54567874 Ry
convergence has been achieved in 13 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.05753668 0.00000000 0.00000000
atom 2 type 1 force = -0.00204019 -0.00050911 -0.00050911
atom 3 type 1 force = 0.00066622 0.00049985 0.00095829
atom 4 type 1 force = 0.00066622 0.00095829 0.00049985
atom 5 type 1 force = 0.01515813 0.01096296 0.01096296
atom 6 type 1 force = 0.00086334 -0.00015341 -0.00015341
atom 7 type 1 force = 0.00016124 -0.00013862 0.00016001
atom 8 type 1 force = 0.00016124 0.00016001 -0.00013862
atom 9 type 1 force = 0.00027581 0.00000000 0.00000000
atom 10 type 1 force = -0.00204526 0.00042012 -0.00042012
atom 11 type 1 force = 0.00066622 -0.00049985 -0.00095829
atom 12 type 1 force = 0.00000032 -0.00024214 0.00002326
atom 13 type 1 force = -0.00018294 0.00021090 0.00020147
atom 14 type 1 force = -0.00018294 -0.00020147 -0.00021090
atom 15 type 1 force = 0.00001433 -0.00017935 0.00017935
atom 16 type 1 force = -0.00011064 0.00020750 -0.00020750
atom 17 type 1 force = 0.00027581 0.00000000 0.00000000
atom 18 type 1 force = -0.00204526 -0.00042012 0.00042012
atom 19 type 1 force = 0.00000032 0.00002326 -0.00024214
atom 20 type 1 force = 0.00066622 -0.00095829 -0.00049985
atom 21 type 1 force = -0.00018294 0.00020147 0.00021090
atom 22 type 1 force = -0.00018294 -0.00021090 -0.00020147
atom 23 type 1 force = -0.00011064 -0.00020750 0.00020750
atom 24 type 1 force = 0.00001433 0.00017935 -0.00017935
atom 25 type 1 force = -0.00114994 0.00000000 0.00000000
atom 26 type 1 force = -0.00204019 0.00050911 0.00050911
atom 27 type 1 force = 0.00000032 -0.00002326 0.00024214
atom 28 type 1 force = 0.00000032 0.00024214 -0.00002326
atom 29 type 1 force = 0.00086334 0.00015341 0.00015341
atom 30 type 1 force = 0.01515813 -0.01096296 -0.01096296
atom 31 type 1 force = 0.00016124 -0.00016001 0.00013862
atom 32 type 1 force = 0.00016124 0.00013862 -0.00016001
atom 33 type 1 force = 0.00013636 0.00000000 0.00000000
atom 34 type 1 force = -0.00005808 -0.00002412 -0.00002412
atom 35 type 1 force = 0.00061770 0.00044624 -0.00088583
atom 36 type 1 force = 0.00061770 -0.00088583 0.00044624
atom 37 type 1 force = 0.00002011 0.00020525 0.00020525
atom 38 type 1 force = -0.00011360 -0.00022353 -0.00022353
atom 39 type 1 force = -0.00018420 -0.00022716 0.00018252
atom 40 type 1 force = -0.00018420 0.00018252 -0.00022716
atom 41 type 1 force = 0.00026894 0.00000000 0.00000000
atom 42 type 1 force = -0.00004592 0.00002297 -0.00002297
atom 43 type 1 force = 0.00061770 -0.00044624 0.00088583
atom 44 type 1 force = 0.00000852 0.00024695 0.00002499
atom 45 type 1 force = 0.00013778 0.00014557 0.00017051
atom 46 type 1 force = 0.00013778 -0.00017051 -0.00014557
atom 47 type 1 force = 0.01377501 -0.00813704 0.00813704
atom 48 type 1 force = 0.00076609 0.00013106 -0.00013106
atom 49 type 1 force = 0.00026894 0.00000000 0.00000000
atom 50 type 1 force = -0.00004592 -0.00002297 0.00002297
atom 51 type 1 force = 0.00000852 0.00002499 0.00024695
atom 52 type 1 force = 0.00061770 0.00088583 -0.00044624
atom 53 type 1 force = 0.00013778 0.00017051 0.00014557
atom 54 type 1 force = 0.00013778 -0.00014557 -0.00017051
atom 55 type 1 force = 0.00076609 -0.00013106 0.00013106
atom 56 type 1 force = 0.01377501 0.00813704 -0.00813704
atom 57 type 1 force = 0.00019557 0.00000000 0.00000000
atom 58 type 1 force = -0.00005808 0.00002412 0.00002412
atom 59 type 1 force = 0.00000852 -0.00002499 -0.00024695
atom 60 type 1 force = 0.00000852 -0.00024695 -0.00002499
atom 61 type 1 force = -0.00011360 0.00022353 0.00022353
atom 62 type 1 force = 0.00002011 -0.00020525 -0.00020525
atom 63 type 1 force = -0.00018420 -0.00018252 0.00022716
atom 64 type 1 force = -0.00018420 0.00022716 -0.00018252
Total force = 0.070233 Total SCF correction = 0.000046
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 28.87
0.00019499 0.00000000 0.00000000 28.68 0.00 0.00
0.00000000 0.00019686 0.00000921 0.00 28.96 1.35
0.00000000 0.00000921 0.00019686 0.00 1.35 28.96
Writing all to output data dir ./tmp/si64_us_gamma.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.26s CPU 0.29s WALL ( 1 calls)
electrons : 4.73s CPU 4.76s WALL ( 1 calls)
forces : 0.17s CPU 0.18s WALL ( 1 calls)
stress : 0.42s CPU 0.43s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.13s CPU 0.14s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 3.30s CPU 3.24s WALL ( 14 calls)
sum_band : 0.72s CPU 0.74s WALL ( 14 calls)
v_of_rho : 0.32s CPU 0.35s WALL ( 14 calls)
newd : 0.35s CPU 0.36s WALL ( 14 calls)
mix_rho : 0.04s CPU 0.05s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.14s CPU 0.15s WALL ( 30 calls)
regterg : 3.14s CPU 3.08s WALL ( 14 calls)
Called by *egterg:
rdiaghg : 0.63s CPU 0.45s WALL ( 81 calls)
h_psi : 1.72s CPU 1.79s WALL ( 83 calls)
s_psi : 0.46s CPU 0.47s WALL ( 83 calls)
g_psi : 0.01s CPU 0.01s WALL ( 68 calls)
Called by h_psi:
h_psi:calbec : 0.45s CPU 0.50s WALL ( 83 calls)
vloc_psi : 0.86s CPU 0.87s WALL ( 83 calls)
add_vuspsi : 0.40s CPU 0.42s WALL ( 83 calls)
General routines
calbec : 0.57s CPU 0.63s WALL ( 99 calls)
fft : 0.19s CPU 0.24s WALL ( 173 calls)
ffts : 0.01s CPU 0.01s WALL ( 28 calls)
interpolate : 0.02s CPU 0.03s WALL ( 14 calls)
Parallel routines
PWSCF : 5.76s CPU 5.89s WALL
This run was terminated on: 5:48:32 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Al PAW 32 (k 4³) — 벤치마크 6종
입력 파일 al32_paw.in
&control calculation='scf', prefix='al32_paw', outdir='./tmp', pseudo_dir='../pseudo' tprnfor=.true., tstress=.true. / &system ibrav=0, nat=32, ntyp=1 ecutwfc=30, ecutrho=240, occupations='smearing', smearing='mv', degauss=0.02 / &electrons conv_thr=1d-9 / ATOMIC_SPECIES Al 26.98 Al.pbe-n-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS angstrom 8.10000000 0.00000000 0.00000000 0.00000000 8.10000000 0.00000000 0.00000000 0.00000000 8.10000000 ATOMIC_POSITIONS crystal Al 0.00000000 0.00000000 0.00000000 Al 0.00000000 0.26000000 0.25000000 Al 0.25000000 0.00000000 0.25000000 Al 0.25000000 0.25000000 0.00000000 Al 0.00000000 0.00000000 0.50000000 Al 0.00000000 0.25000000 0.75000000 Al 0.25000000 0.00000000 0.75000000 Al 0.25000000 0.25000000 0.50000000 Al 0.00000000 0.50000000 0.00000000 Al 0.00000000 0.75000000 0.25000000 Al 0.25000000 0.50000000 0.25000000 Al 0.25000000 0.75000000 0.00000000 Al 0.00000000 0.50000000 0.50000000 Al 0.00000000 0.75000000 0.75000000 Al 0.25000000 0.50000000 0.75000000 Al 0.25000000 0.75000000 0.50000000 Al 0.50000000 0.00000000 0.00000000 Al 0.50000000 0.25000000 0.25000000 Al 0.75000000 0.00000000 0.25000000 Al 0.75000000 0.25000000 0.00000000 Al 0.50000000 0.00000000 0.50000000 Al 0.50000000 0.25000000 0.75000000 Al 0.75000000 0.00000000 0.75000000 Al 0.75000000 0.25000000 0.50000000 Al 0.50000000 0.50000000 0.00000000 Al 0.50000000 0.75000000 0.25000000 Al 0.75000000 0.50000000 0.25000000 Al 0.75000000 0.75000000 0.00000000 Al 0.50000000 0.50000000 0.50000000 Al 0.50000000 0.75000000 0.75000000 Al 0.75000000 0.50000000 0.75000000 Al 0.75000000 0.75000000 0.50000000 K_POINTS automatic 4 4 4 0 0 0
원본 QE 7.6 출력 — E = -1264.09820104 Ry · SCF 14회 · 35.5 s · |F|max 0.014411
Program PWSCF v.7.6 starts on 20Oct2026 at 5:11:44
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161160 MiB available memory on the printing compute node when the environment starts
Reading input from al32_paw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 224 112 31 11259 3978 598
Max 226 113 32 11260 3982 600
Sum 4485 2241 633 225199 79597 11981
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 15.3068 a.u.
unit-cell volume = 3586.3416 (a.u.)^3
number of atoms/cell = 32
number of atomic types = 1
number of electrons = 96.00
number of Kohn-Sham states= 58
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 15.306782 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Al read from file:
/home/mino/fq/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 502b6b27b9c6270cab5dd1084b96fa6d
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1135 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
8 Sym. Ops. (no inversion) found ( 6 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.0000000 0.2600000 0.2500000 )
3 Al tau( 3) = ( 0.2500000 0.0000000 0.2500000 )
4 Al tau( 4) = ( 0.2500000 0.2500000 0.0000000 )
5 Al tau( 5) = ( 0.0000000 0.0000000 0.5000000 )
6 Al tau( 6) = ( 0.0000000 0.2500000 0.7500000 )
7 Al tau( 7) = ( 0.2500000 0.0000000 0.7500000 )
8 Al tau( 8) = ( 0.2500000 0.2500000 0.5000000 )
9 Al tau( 9) = ( 0.0000000 0.5000000 0.0000000 )
10 Al tau( 10) = ( 0.0000000 0.7500000 0.2500000 )
11 Al tau( 11) = ( 0.2500000 0.5000000 0.2500000 )
12 Al tau( 12) = ( 0.2500000 0.7500000 0.0000000 )
13 Al tau( 13) = ( 0.0000000 0.5000000 0.5000000 )
14 Al tau( 14) = ( 0.0000000 0.7500000 0.7500000 )
15 Al tau( 15) = ( 0.2500000 0.5000000 0.7500000 )
16 Al tau( 16) = ( 0.2500000 0.7500000 0.5000000 )
17 Al tau( 17) = ( 0.5000000 0.0000000 0.0000000 )
18 Al tau( 18) = ( 0.5000000 0.2500000 0.2500000 )
19 Al tau( 19) = ( 0.7500000 0.0000000 0.2500000 )
20 Al tau( 20) = ( 0.7500000 0.2500000 0.0000000 )
21 Al tau( 21) = ( 0.5000000 0.0000000 0.5000000 )
22 Al tau( 22) = ( 0.5000000 0.2500000 0.7500000 )
23 Al tau( 23) = ( 0.7500000 0.0000000 0.7500000 )
24 Al tau( 24) = ( 0.7500000 0.2500000 0.5000000 )
25 Al tau( 25) = ( 0.5000000 0.5000000 0.0000000 )
26 Al tau( 26) = ( 0.5000000 0.7500000 0.2500000 )
27 Al tau( 27) = ( 0.7500000 0.5000000 0.2500000 )
28 Al tau( 28) = ( 0.7500000 0.7500000 0.0000000 )
29 Al tau( 29) = ( 0.5000000 0.5000000 0.5000000 )
30 Al tau( 30) = ( 0.5000000 0.7500000 0.7500000 )
31 Al tau( 31) = ( 0.7500000 0.5000000 0.7500000 )
32 Al tau( 32) = ( 0.7500000 0.7500000 0.5000000 )
number of k points= 18 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.2500000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1250000
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.2500000
k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1250000
k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000
k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 13) = ( 0.2500000 0.0000000 0.2500000), wk = 0.1250000
k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.1250000
k( 15) = ( -0.5000000 0.0000000 0.2500000), wk = 0.1250000
k( 16) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0312500
k( 17) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.1250000
k( 18) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000
Dense grid: 225199 G-vectors FFT dimensions: ( 80, 75, 80)
Smooth grid: 79597 G-vectors FFT dimensions: ( 60, 54, 60)
Estimated max dynamical RAM per process > 40.55 MB
Estimated total dynamical RAM > 1.53 GB
Initial potential from superposition of free atoms
starting charge 95.9267, renormalised to 96.0000
Starting wfcs are 128 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.6 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.69E-04, avg # of iterations = 5.3
total cpu time spent up to now is 5.2 secs
total energy = -1264.09480100 Ry
estimated scf accuracy < 0.17082629 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.78E-04, avg # of iterations = 1.0
total cpu time spent up to now is 6.6 secs
total energy = -1264.09470118 Ry
estimated scf accuracy < 0.01444798 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-05, avg # of iterations = 6.8
total cpu time spent up to now is 9.0 secs
total energy = -1264.09493888 Ry
estimated scf accuracy < 0.01755710 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-05, avg # of iterations = 3.1
total cpu time spent up to now is 10.8 secs
total energy = -1264.09794843 Ry
estimated scf accuracy < 0.00051342 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.35E-07, avg # of iterations = 6.9
total cpu time spent up to now is 13.3 secs
total energy = -1264.09815111 Ry
estimated scf accuracy < 0.00025659 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.67E-07, avg # of iterations = 3.6
total cpu time spent up to now is 15.2 secs
total energy = -1264.09819274 Ry
estimated scf accuracy < 0.00000560 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.84E-09, avg # of iterations = 9.1
total cpu time spent up to now is 18.2 secs
total energy = -1264.09820051 Ry
estimated scf accuracy < 0.00001597 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.84E-09, avg # of iterations = 3.2
total cpu time spent up to now is 20.0 secs
total energy = -1264.09820017 Ry
estimated scf accuracy < 0.00000551 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.74E-09, avg # of iterations = 3.1
total cpu time spent up to now is 21.7 secs
total energy = -1264.09820095 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 5.90E-11, avg # of iterations = 10.7
total cpu time spent up to now is 25.0 secs
total energy = -1264.09820104 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.90E-11, avg # of iterations = 2.8
total cpu time spent up to now is 26.7 secs
total energy = -1264.09820103 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.90E-11, avg # of iterations = 3.6
total cpu time spent up to now is 28.6 secs
total energy = -1264.09820104 Ry
estimated scf accuracy < 7.7E-09 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.97E-12, avg # of iterations = 6.1
total cpu time spent up to now is 30.9 secs
total energy = -1264.09820104 Ry
estimated scf accuracy < 6.1E-09 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.35E-12, avg # of iterations = 2.4
total cpu time spent up to now is 32.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9939 PWs) bands (ev):
-3.2543 -1.0449 -1.0143 -1.0143 -1.0143 -1.0142 -0.9856 1.1403
1.1760 1.1760 1.1895 1.1908 1.1908 1.1908 1.1908 1.1920
1.2051 1.2051 1.2411 3.2670 3.2695 3.2695 3.2695 3.4682
3.4682 3.4686 3.4717 4.9300 4.9300 4.9313 6.2372 6.2391
6.2398 6.9646 6.9646 7.0002 7.0002 7.0009 7.0009 7.0010
7.0017 7.0017 7.0039 7.0361 7.0361 7.9846 8.0194 8.0198
8.0201 8.0201 8.0510 8.9051 8.9111 8.9111 8.9125 8.9147
8.9213 9.0478
k = 0.0000 0.0000 0.2500 ( 9939 PWs) bands (ev):
-3.1133 -1.9902 -0.8992 -0.8755 -0.8754 -0.8532 0.2059 0.2291
0.2302 0.2303 0.2538 1.3101 1.3182 1.3366 1.3451 2.3874
2.4022 2.4055 2.4150 2.4151 2.4261 2.4287 2.4437 3.4587
4.5657 4.5739 4.5927 4.6012 5.0593 5.0607 5.5575 5.5825
5.5827 5.6063 6.0932 6.0952 6.3746 6.3760 7.1086 7.1305
7.1316 7.1522 7.4254 7.4274 7.6953 7.7050 7.7237 7.7341
7.9542 8.1441 8.1681 8.1694 8.1699 8.1709 8.1948 8.5143
8.5338 8.5340
k = 0.0000 0.0000-0.5000 ( 9930 PWs) bands (ev):
-2.6915 -2.6906 -0.5027 -0.4639 -0.4600 -0.4598 -0.4598 -0.4598
-0.4557 -0.4188 1.6971 1.7200 1.7238 1.7327 1.7353 1.7357
1.7386 1.7441 1.7537 1.7746 3.8648 3.8692 3.8908 3.8910
3.8910 3.8910 3.9126 3.9161 5.4455 5.4471 5.4472 5.4486
6.0173 6.0291 6.0309 6.0333 6.0499 6.0521 6.0540 6.0657
6.7779 6.7801 6.7805 6.7807 7.4798 7.5163 7.5195 7.5198
7.5199 7.5233 7.5235 7.5605 8.9472 8.9773 8.9804 8.9809
8.9810 8.9833
k = 0.0000 0.2500 0.2500 ( 9949 PWs) bands (ev):
-2.9725 -1.8597 -1.8409 -0.7485 -0.7369 -0.7261 0.3399 0.3623
0.3669 0.3675 0.3735 0.3939 1.4485 1.4629 1.4644 1.4791
2.5371 2.5446 2.5561 2.5636 3.5285 3.5309 3.5888 3.5963
3.6287 3.7433 3.7460 4.6494 4.6684 5.1878 5.6012 5.6018
5.7823 5.7826 5.8486 5.8493 6.2129 6.2339 6.5098 6.7184
6.7336 6.7810 6.7868 6.7982 6.8082 7.2603 7.6740 7.6851
8.0809 8.0898 8.2879 8.3095 8.7279 8.8833 8.8932 8.8946
8.9017 9.0056
k = 0.0000 0.2500-0.5000 ( 9954 PWs) bands (ev):
-2.5512 -2.5502 -1.4321 -1.4314 -0.3232 -0.3218 -0.3215 -0.3215
0.7535 0.7762 0.7801 0.7802 0.7827 0.8059 1.8658 1.8660
2.9371 2.9442 2.9549 2.9550 2.9605 2.9682 3.9868 3.9912
4.0231 4.0232 4.0247 4.0306 5.0767 5.0826 5.1107 5.1114
5.1163 5.1216 5.5749 5.5765 6.1336 6.1336 6.1338 6.1345
6.6121 6.6124 6.8962 6.8964 7.2320 7.2321 7.2322 7.2325
8.0589 8.0592 8.2751 8.2755 8.4690 8.4694 8.6886 8.6886
9.7283 9.7287
k = 0.0000-0.5000-0.5000 ( 9972 PWs) bands (ev):
-2.1524 -2.1330 -2.1262 -2.1081 0.0608 0.0789 0.0881 0.0902
0.0950 0.0970 0.1061 0.1224 2.2415 2.2558 2.2706 2.2731
2.2742 2.2767 2.2908 2.3066 4.2869 4.3015 4.3074 4.3108
4.3127 4.3170 4.3221 4.3335 4.5412 4.5456 4.5494 4.5573
4.5584 4.5656 4.5743 4.5757 5.9405 5.9615 5.9677 5.9887
6.4779 6.4853 6.4929 6.5009 7.4168 7.4263 7.4364 7.4471
8.6550 8.6628 8.6638 8.6670 8.6734 8.6765 8.6777 8.6851
10.0739 10.1067
k = 0.2500 0.2500 0.2500 ( 9948 PWs) bands (ev):
-2.8317 -1.7241 -1.7103 -1.6976 -0.6117 -0.5981 -0.5852 0.4876
0.5042 0.5052 0.5206 1.5771 1.5902 1.5994 1.5994 1.6082
1.6219 2.6794 2.6851 2.6909 3.7192 3.7255 3.7302 3.7492
3.7612 3.7756 4.7664 4.7783 4.7895 4.7897 4.7981 4.8116
4.8451 4.8530 4.8572 5.8564 5.8697 5.8837 6.8996 6.9034
6.9146 6.9147 6.9255 6.9287 6.9759 7.9595 7.9648 7.9747
7.9748 7.9844 7.9898 8.2041 8.2105 8.2172 9.2767 9.2798
9.2903 9.2907
k = 0.2500 0.2500-0.5000 ( 9966 PWs) bands (ev):
-2.4109 -2.4099 -1.3101 -1.2936 -1.2907 -1.2756 -0.1835 -0.1831
0.8982 0.9144 0.9174 0.9329 1.9872 1.9981 2.0071 2.0077
2.0118 2.0237 3.0745 3.0753 3.0938 3.0945 4.0512 4.0518
4.1197 4.1254 4.1281 4.1327 4.2881 4.2901 5.0750 5.0803
5.0936 5.0994 5.3280 5.3374 5.3475 5.3580 6.2971 6.3042
6.3060 6.3130 7.3060 7.3144 7.3158 7.3244 8.2521 8.2527
8.2661 8.2664 8.4154 8.4167 8.7326 8.7353 8.7365 8.7379
9.3953 9.3961
k = 0.2500-0.5000-0.5000 ( 9912 PWs) bands (ev):
-2.0126 -1.9931 -1.9863 -1.9683 -0.8978 -0.8787 -0.8719 -0.8535
1.3031 1.3230 1.3298 1.3478 2.3770 2.3913 2.4061 2.4086
2.4098 2.4123 2.4263 2.4422 3.4543 3.4695 3.4839 3.4865
3.4877 3.4902 3.5044 3.5200 4.5012 4.5208 4.5272 4.5475
5.6093 5.6232 5.6396 5.6417 5.6428 5.6450 5.6604 5.6755
6.6736 6.6836 6.6853 6.6953 7.7376 7.7473 7.7502 7.7597
8.7066 8.7264 8.7418 8.7438 8.7448 8.7469 8.7625 8.7818
9.0323 9.0522
k =-0.5000-0.5000-0.5000 ( 9952 PWs) bands (ev):
-1.6112 -1.5757 -1.5757 -1.5727 -1.5688 -1.5660 -1.5660 -1.5324
2.7317 2.7807 2.7807 2.8083 2.8095 2.8100 2.8131 2.8131
2.8136 2.8139 2.8139 2.8147 2.8152 2.8158 2.8158 2.8161
2.8167 2.8167 2.8199 2.8204 2.8215 2.8480 2.8480 2.8989
7.0374 7.0374 7.0546 7.0685 7.0808 7.0844 7.0844 7.0846
7.0862 7.0864 7.0864 7.0866 7.0872 7.0876 7.0876 7.0878
7.0896 7.0896 7.0897 7.0930 7.1054 7.1204 7.1359 7.1359
11.2534 11.2577
k = 0.0000 0.2500 0.0000 ( 9939 PWs) bands (ev):
-3.1133 -1.9901 -0.8773 -0.8755 -0.8755 -0.8755 0.2088 0.2302
0.2302 0.2303 0.2504 1.3267 1.3272 1.3272 1.3275 2.3896
2.4045 2.4045 2.4149 2.4159 2.4263 2.4263 2.4426 3.4596
4.5829 4.5829 4.5836 4.5840 5.0591 5.0591 5.5826 5.5827
5.5827 5.5830 6.0939 6.0939 6.3756 6.3758 7.1293 7.1293
7.1304 7.1307 7.4262 7.4271 7.7144 7.7144 7.7146 7.7149
7.9559 8.1503 8.1503 8.1688 8.1689 8.1880 8.1880 8.5339
8.5341 8.5342
k = 0.0000-0.5000 0.0000 ( 9930 PWs) bands (ev):
-2.7038 -2.6782 -0.4943 -0.4679 -0.4679 -0.4616 -0.4580 -0.4519
-0.4519 -0.4274 1.6937 1.7254 1.7254 1.7289 1.7323 1.7360
1.7417 1.7481 1.7481 1.7754 3.8840 3.8840 3.8849 3.8894
3.8924 3.8978 3.8978 3.8992 5.4329 5.4329 5.4601 5.4601
6.0330 6.0330 6.0370 6.0394 6.0432 6.0461 6.0504 6.0504
6.7639 6.7720 6.7883 6.7978 7.4992 7.4992 7.5072 7.5181
7.5215 7.5325 7.5399 7.5399 8.9626 8.9695 8.9706 8.9715
8.9912 8.9977
k = 0.2500 0.0000 0.2500 ( 9949 PWs) bands (ev):
-2.9724 -1.8509 -1.8499 -0.7547 -0.7367 -0.7200 0.3396 0.3608
0.3672 0.3673 0.3744 0.3955 1.4479 1.4627 1.4632 1.4808
2.5289 2.5451 2.5556 2.5719 3.5274 3.5305 3.5914 3.5937
3.6289 3.7447 3.7452 4.6578 4.6587 5.1896 5.6003 5.6013
5.7686 5.7961 5.8489 5.8503 6.2233 6.2249 6.5094 6.7264
6.7272 6.7707 6.7871 6.7987 6.8156 7.2618 7.6783 7.6790
8.0837 8.0848 8.2989 8.3018 8.7271 8.8746 8.8828 8.9046
8.9110 9.0142
k = 0.0000-0.5000 0.2500 ( 9954 PWs) bands (ev):
-2.5633 -2.5378 -1.4445 -1.4190 -0.3397 -0.3296 -0.3136 -0.3045
0.7579 0.7698 0.7721 0.7882 0.7884 0.8002 1.8611 1.8724
2.9338 2.9451 2.9470 2.9561 2.9627 2.9746 3.9792 4.0043
4.0161 4.0212 4.0294 4.0302 5.0812 5.0923 5.1044 5.1064
5.1171 5.1172 5.5629 5.5901 6.1159 6.1250 6.1420 6.1514
6.5984 6.6258 6.8838 6.9085 7.2253 7.2267 7.2376 7.2389
8.0467 8.0710 8.2690 8.2825 8.4559 8.4820 8.6745 8.7022
9.7201 9.7387
k =-0.5000 0.0000 0.2500 ( 9954 PWs) bands (ev):
-2.5510 -2.5502 -1.4326 -1.4314 -0.3456 -0.3244 -0.3186 -0.2983
0.7536 0.7767 0.7788 0.7791 0.7833 0.8068 1.8659 1.8661
2.9296 2.9480 2.9503 2.9531 2.9584 2.9800 3.9904 3.9930
4.0076 4.0134 4.0353 4.0388 5.0821 5.0857 5.0987 5.1005
5.1228 5.1285 5.5767 5.5789 6.1079 6.1308 6.1364 6.1584
6.6121 6.6140 6.8957 6.8967 7.2156 7.2204 7.2439 7.2484
8.0575 8.0590 8.2750 8.2751 8.4657 8.4689 8.6887 8.6933
9.7285 9.7297
k =-0.5000 0.0000-0.5000 ( 9972 PWs) bands (ev):
-2.1314 -2.1297 -2.1297 -2.1296 0.0502 0.0874 0.0874 0.0920
0.0933 0.0977 0.0977 0.1346 2.2728 2.2728 2.2728 2.2736
2.2736 2.2736 2.2737 2.2737 4.2991 4.2991 4.3072 4.3122
4.3124 4.3126 4.3236 4.3236 4.5446 4.5446 4.5574 4.5574
4.5579 4.5633 4.5721 4.5721 5.9644 5.9644 5.9646 5.9676
6.4890 6.4895 6.4895 6.4896 7.4294 7.4311 7.4311 7.4317
8.6515 8.6515 8.6558 8.6643 8.6768 8.6848 8.6884 8.6884
10.1186 10.1197
k =-0.2500-0.5000 0.2500 ( 9966 PWs) bands (ev):
-2.4231 -2.3975 -1.3134 -1.2971 -1.2874 -1.2720 -0.1961 -0.1705
0.8943 0.9109 0.9208 0.9359 1.9782 1.9964 2.0012 2.0076
2.0190 2.0335 3.0781 3.0806 3.0889 3.0922 4.0454 4.0545
4.1131 4.1147 4.1381 4.1414 4.2866 4.2920 5.0784 5.0835
5.0900 5.0954 5.3380 5.3401 5.3452 5.3493 6.2960 6.3018
6.3084 6.3134 7.2985 7.3049 7.3255 7.3313 8.2568 8.2580
8.2595 8.2623 8.4103 8.4229 8.7247 8.7321 8.7393 8.7471
9.3971 9.4026
k =-0.5000 0.2500-0.5000 ( 9912 PWs) bands (ev):
-1.9920 -1.9898 -1.9898 -1.9897 -0.8754 -0.8753 -0.8753 -0.8753
1.3259 1.3263 1.3263 1.3265 2.4080 2.4081 2.4081 2.4091
2.4092 2.4092 2.4092 2.4092 3.4861 3.4861 3.4870 3.4871
3.4871 3.4872 3.4879 3.4879 4.5240 4.5240 4.5240 4.5267
5.6397 5.6397 5.6422 5.6423 5.6423 5.6430 5.6447 5.6447
6.6838 6.6838 6.6841 6.6846 7.7486 7.7486 7.7489 7.7489
8.7414 8.7414 8.7415 8.7441 8.7442 8.7444 8.7474 8.7474
9.0523 9.0528
the Fermi energy is 7.9397 ev
! total energy = -1264.09820104 Ry
total all-electron energy = -15540.667167 Ry
estimated scf accuracy < 7.7E-10 Ry
smearing contrib. (-TS) = -0.00374654 Ry
internal energy E=F+TS = -1264.09445450 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 100.76586005 Ry
hartree contribution = 0.19174189 Ry
xc contribution = -82.79664315 Ry
ewald contribution = -172.52246741 Ry
one-center paw contrib. = -1109.73294587 Ry
convergence has been achieved in 14 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00179296 0.00177725
atom 2 type 1 force = 0.00000000 -0.01441105 0.00000000
atom 3 type 1 force = -0.00177725 0.00179296 0.00000000
atom 4 type 1 force = -0.00004715 -0.00063447 0.00004715
atom 5 type 1 force = 0.00000000 0.00179296 -0.00177725
atom 6 type 1 force = 0.00000000 -0.00023709 0.00000000
atom 7 type 1 force = 0.00018818 0.00000415 0.00000000
atom 8 type 1 force = -0.00004715 -0.00063447 -0.00004715
atom 9 type 1 force = 0.00000000 0.00216685 -0.00229829
atom 10 type 1 force = 0.00000000 0.00073593 0.00000000
atom 11 type 1 force = 0.00229829 0.00216685 0.00000000
atom 12 type 1 force = 0.00000078 0.00007393 -0.00000078
atom 13 type 1 force = 0.00000000 0.00216685 0.00229829
atom 14 type 1 force = 0.00000000 0.00030693 0.00000000
atom 15 type 1 force = -0.00016670 0.00000300 0.00000000
atom 16 type 1 force = 0.00000078 0.00007393 0.00000078
atom 17 type 1 force = 0.00000000 0.00000415 -0.00018818
atom 18 type 1 force = 0.00000000 -0.00023709 0.00000000
atom 19 type 1 force = 0.00177725 0.00179296 0.00000000
atom 20 type 1 force = 0.00004715 -0.00063447 0.00004715
atom 21 type 1 force = 0.00000000 0.00000415 0.00018818
atom 22 type 1 force = 0.00000000 -0.00034339 0.00000000
atom 23 type 1 force = -0.00018818 0.00000415 0.00000000
atom 24 type 1 force = 0.00004715 -0.00063447 -0.00004715
atom 25 type 1 force = 0.00000000 0.00000300 0.00016670
atom 26 type 1 force = 0.00000000 0.00030693 0.00000000
atom 27 type 1 force = -0.00229829 0.00216685 0.00000000
atom 28 type 1 force = -0.00000078 0.00007393 -0.00000078
atom 29 type 1 force = 0.00000000 0.00000300 -0.00016670
atom 30 type 1 force = 0.00000000 0.00025312 0.00000000
atom 31 type 1 force = 0.00016670 0.00000300 0.00000000
atom 32 type 1 force = -0.00000078 0.00007393 0.00000078
Total force = 0.016613 Total SCF correction = 0.000040
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.24
-0.00002225 0.00000000 0.00000000 -3.27 0.00 0.00
0.00000000 -0.00002168 0.00000000 0.00 -3.19 0.00
0.00000000 0.00000000 -0.00002225 0.00 0.00 -3.27
Writing all to output data dir ./tmp/al32_paw.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 1.34s CPU 1.44s WALL ( 1 calls)
electrons : 30.18s CPU 30.88s WALL ( 1 calls)
forces : 0.48s CPU 0.51s WALL ( 1 calls)
stress : 2.20s CPU 2.29s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.78s CPU 0.83s WALL ( 1 calls)
potinit : 0.36s CPU 0.38s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 21.58s CPU 22.08s WALL ( 15 calls)
sum_band : 3.11s CPU 3.24s WALL ( 15 calls)
v_of_rho : 0.22s CPU 0.24s WALL ( 15 calls)
newd : 0.43s CPU 0.44s WALL ( 15 calls)
PAW_pot : 5.12s CPU 5.18s WALL ( 15 calls)
mix_rho : 0.05s CPU 0.06s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 2.09s CPU 2.13s WALL ( 297 calls)
cegterg : 17.96s CPU 18.42s WALL ( 135 calls)
Called by *egterg:
cdiaghg : 3.53s CPU 3.55s WALL ( 803 calls)
h_psi : 9.82s CPU 10.19s WALL ( 821 calls)
s_psi : 2.77s CPU 2.80s WALL ( 821 calls)
g_psi : 0.05s CPU 0.05s WALL ( 677 calls)
Called by h_psi:
h_psi:calbec : 2.61s CPU 2.82s WALL ( 821 calls)
vloc_psi : 4.65s CPU 4.78s WALL ( 821 calls)
add_vuspsi : 2.48s CPU 2.51s WALL ( 821 calls)
General routines
calbec : 3.78s CPU 4.11s WALL ( 1109 calls)
fft : 0.09s CPU 0.11s WALL ( 219 calls)
ffts : 0.01s CPU 0.01s WALL ( 30 calls)
fftw : 4.57s CPU 4.70s WALL ( 56916 calls)
interpolate : 0.01s CPU 0.02s WALL ( 15 calls)
Parallel routines
PWSCF : 34.44s CPU 35.47s WALL
This run was terminated on: 5:12:19 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
최종 개선본 출력 — E = -1264.09820104 Ry · SCF 14회 · 26.8 s · |F|max 0.014411
Program PWSCF v.7.6 starts on 20Oct2026 at 5:50:44
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161489 MiB available memory on the printing compute node when the environment starts
Reading input from al32_paw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 224 112 31 11259 3978 598
Max 226 113 32 11260 3982 600
Sum 4485 2241 633 225199 79597 11981
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 15.3068 a.u.
unit-cell volume = 3586.3416 (a.u.)^3
number of atoms/cell = 32
number of atomic types = 1
number of electrons = 96.00
number of Kohn-Sham states= 58
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 15.306782 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Al read from file:
/home/mino/fq/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 502b6b27b9c6270cab5dd1084b96fa6d
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1135 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
8 Sym. Ops. (no inversion) found ( 6 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.0000000 0.2600000 0.2500000 )
3 Al tau( 3) = ( 0.2500000 0.0000000 0.2500000 )
4 Al tau( 4) = ( 0.2500000 0.2500000 0.0000000 )
5 Al tau( 5) = ( 0.0000000 0.0000000 0.5000000 )
6 Al tau( 6) = ( 0.0000000 0.2500000 0.7500000 )
7 Al tau( 7) = ( 0.2500000 0.0000000 0.7500000 )
8 Al tau( 8) = ( 0.2500000 0.2500000 0.5000000 )
9 Al tau( 9) = ( 0.0000000 0.5000000 0.0000000 )
10 Al tau( 10) = ( 0.0000000 0.7500000 0.2500000 )
11 Al tau( 11) = ( 0.2500000 0.5000000 0.2500000 )
12 Al tau( 12) = ( 0.2500000 0.7500000 0.0000000 )
13 Al tau( 13) = ( 0.0000000 0.5000000 0.5000000 )
14 Al tau( 14) = ( 0.0000000 0.7500000 0.7500000 )
15 Al tau( 15) = ( 0.2500000 0.5000000 0.7500000 )
16 Al tau( 16) = ( 0.2500000 0.7500000 0.5000000 )
17 Al tau( 17) = ( 0.5000000 0.0000000 0.0000000 )
18 Al tau( 18) = ( 0.5000000 0.2500000 0.2500000 )
19 Al tau( 19) = ( 0.7500000 0.0000000 0.2500000 )
20 Al tau( 20) = ( 0.7500000 0.2500000 0.0000000 )
21 Al tau( 21) = ( 0.5000000 0.0000000 0.5000000 )
22 Al tau( 22) = ( 0.5000000 0.2500000 0.7500000 )
23 Al tau( 23) = ( 0.7500000 0.0000000 0.7500000 )
24 Al tau( 24) = ( 0.7500000 0.2500000 0.5000000 )
25 Al tau( 25) = ( 0.5000000 0.5000000 0.0000000 )
26 Al tau( 26) = ( 0.5000000 0.7500000 0.2500000 )
27 Al tau( 27) = ( 0.7500000 0.5000000 0.2500000 )
28 Al tau( 28) = ( 0.7500000 0.7500000 0.0000000 )
29 Al tau( 29) = ( 0.5000000 0.5000000 0.5000000 )
30 Al tau( 30) = ( 0.5000000 0.7500000 0.7500000 )
31 Al tau( 31) = ( 0.7500000 0.5000000 0.7500000 )
32 Al tau( 32) = ( 0.7500000 0.7500000 0.5000000 )
number of k points= 18 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.2500000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1250000
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.2500000
k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1250000
k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000
k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 13) = ( 0.2500000 0.0000000 0.2500000), wk = 0.1250000
k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.1250000
k( 15) = ( -0.5000000 0.0000000 0.2500000), wk = 0.1250000
k( 16) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0312500
k( 17) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.1250000
k( 18) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000
Dense grid: 225199 G-vectors FFT dimensions: ( 80, 75, 80)
Smooth grid: 79597 G-vectors FFT dimensions: ( 60, 54, 60)
Estimated max dynamical RAM per process > 40.55 MB
Estimated total dynamical RAM > 1.53 GB
Initial potential from superposition of free atoms
starting charge 95.9267, renormalised to 96.0000
Starting wfcs are 128 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.3 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.69E-04, avg # of iterations = 5.3
total cpu time spent up to now is 4.3 secs
total energy = -1264.09480100 Ry
estimated scf accuracy < 0.17082629 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.78E-04, avg # of iterations = 1.0
total cpu time spent up to now is 5.3 secs
total energy = -1264.09470118 Ry
estimated scf accuracy < 0.01444798 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-05, avg # of iterations = 6.8
total cpu time spent up to now is 7.1 secs
total energy = -1264.09493888 Ry
estimated scf accuracy < 0.01755710 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-05, avg # of iterations = 3.1
total cpu time spent up to now is 8.5 secs
total energy = -1264.09794843 Ry
estimated scf accuracy < 0.00051342 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.35E-07, avg # of iterations = 6.9
total cpu time spent up to now is 10.5 secs
total energy = -1264.09815111 Ry
estimated scf accuracy < 0.00025659 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.67E-07, avg # of iterations = 3.6
total cpu time spent up to now is 11.9 secs
total energy = -1264.09819274 Ry
estimated scf accuracy < 0.00000560 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.84E-09, avg # of iterations = 9.1
total cpu time spent up to now is 14.4 secs
total energy = -1264.09820051 Ry
estimated scf accuracy < 0.00001597 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.84E-09, avg # of iterations = 3.2
total cpu time spent up to now is 15.7 secs
total energy = -1264.09820017 Ry
estimated scf accuracy < 0.00000551 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.74E-09, avg # of iterations = 3.1
total cpu time spent up to now is 17.0 secs
total energy = -1264.09820095 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 5.90E-11, avg # of iterations = 10.7
total cpu time spent up to now is 19.7 secs
total energy = -1264.09820104 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.90E-11, avg # of iterations = 2.8
total cpu time spent up to now is 21.0 secs
total energy = -1264.09820103 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.90E-11, avg # of iterations = 3.6
total cpu time spent up to now is 22.4 secs
total energy = -1264.09820104 Ry
estimated scf accuracy < 7.7E-09 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.97E-12, avg # of iterations = 6.1
total cpu time spent up to now is 24.2 secs
total energy = -1264.09820104 Ry
estimated scf accuracy < 6.1E-09 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.35E-12, avg # of iterations = 2.4
total cpu time spent up to now is 25.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9939 PWs) bands (ev):
-3.2543 -1.0449 -1.0143 -1.0143 -1.0143 -1.0142 -0.9856 1.1403
1.1760 1.1760 1.1895 1.1908 1.1908 1.1908 1.1908 1.1920
1.2051 1.2051 1.2411 3.2670 3.2695 3.2695 3.2695 3.4682
3.4682 3.4686 3.4717 4.9300 4.9300 4.9313 6.2372 6.2391
6.2398 6.9646 6.9646 7.0002 7.0002 7.0009 7.0009 7.0010
7.0017 7.0017 7.0039 7.0361 7.0361 7.9846 8.0194 8.0198
8.0201 8.0201 8.0510 8.9051 8.9111 8.9111 8.9125 8.9147
8.9213 9.0478
k = 0.0000 0.0000 0.2500 ( 9939 PWs) bands (ev):
-3.1133 -1.9902 -0.8992 -0.8755 -0.8754 -0.8532 0.2059 0.2291
0.2302 0.2303 0.2538 1.3101 1.3182 1.3366 1.3451 2.3874
2.4022 2.4055 2.4150 2.4151 2.4261 2.4287 2.4437 3.4587
4.5657 4.5739 4.5927 4.6012 5.0593 5.0607 5.5575 5.5825
5.5827 5.6063 6.0932 6.0952 6.3746 6.3760 7.1086 7.1305
7.1316 7.1522 7.4254 7.4274 7.6953 7.7050 7.7237 7.7341
7.9542 8.1441 8.1681 8.1694 8.1699 8.1709 8.1948 8.5143
8.5338 8.5340
k = 0.0000 0.0000-0.5000 ( 9930 PWs) bands (ev):
-2.6915 -2.6906 -0.5027 -0.4639 -0.4600 -0.4598 -0.4598 -0.4598
-0.4557 -0.4188 1.6971 1.7200 1.7238 1.7327 1.7353 1.7357
1.7386 1.7441 1.7537 1.7746 3.8648 3.8692 3.8908 3.8910
3.8910 3.8910 3.9126 3.9161 5.4455 5.4471 5.4472 5.4486
6.0173 6.0291 6.0309 6.0333 6.0499 6.0521 6.0540 6.0657
6.7779 6.7801 6.7805 6.7807 7.4798 7.5163 7.5195 7.5198
7.5199 7.5233 7.5235 7.5605 8.9472 8.9773 8.9804 8.9809
8.9810 8.9833
k = 0.0000 0.2500 0.2500 ( 9949 PWs) bands (ev):
-2.9725 -1.8597 -1.8409 -0.7485 -0.7369 -0.7261 0.3399 0.3623
0.3669 0.3675 0.3735 0.3939 1.4485 1.4629 1.4644 1.4791
2.5371 2.5446 2.5561 2.5636 3.5285 3.5309 3.5888 3.5963
3.6287 3.7433 3.7460 4.6494 4.6684 5.1878 5.6012 5.6018
5.7823 5.7826 5.8486 5.8493 6.2129 6.2339 6.5098 6.7184
6.7336 6.7810 6.7868 6.7982 6.8082 7.2603 7.6740 7.6851
8.0809 8.0898 8.2879 8.3095 8.7279 8.8833 8.8932 8.8946
8.9017 9.0056
k = 0.0000 0.2500-0.5000 ( 9954 PWs) bands (ev):
-2.5512 -2.5502 -1.4321 -1.4314 -0.3232 -0.3218 -0.3215 -0.3215
0.7535 0.7762 0.7801 0.7802 0.7827 0.8059 1.8658 1.8660
2.9371 2.9442 2.9549 2.9550 2.9605 2.9682 3.9868 3.9912
4.0231 4.0232 4.0247 4.0306 5.0767 5.0826 5.1107 5.1114
5.1163 5.1216 5.5749 5.5765 6.1336 6.1336 6.1338 6.1345
6.6121 6.6124 6.8962 6.8964 7.2320 7.2321 7.2322 7.2325
8.0589 8.0592 8.2751 8.2755 8.4690 8.4694 8.6886 8.6886
9.7283 9.7287
k = 0.0000-0.5000-0.5000 ( 9972 PWs) bands (ev):
-2.1524 -2.1330 -2.1262 -2.1081 0.0608 0.0789 0.0881 0.0902
0.0950 0.0970 0.1061 0.1224 2.2415 2.2558 2.2706 2.2731
2.2742 2.2767 2.2908 2.3066 4.2869 4.3015 4.3074 4.3108
4.3127 4.3170 4.3221 4.3335 4.5412 4.5456 4.5494 4.5573
4.5584 4.5656 4.5743 4.5757 5.9405 5.9615 5.9677 5.9887
6.4779 6.4853 6.4929 6.5009 7.4168 7.4263 7.4364 7.4471
8.6550 8.6628 8.6638 8.6670 8.6734 8.6765 8.6777 8.6851
10.0739 10.1067
k = 0.2500 0.2500 0.2500 ( 9948 PWs) bands (ev):
-2.8317 -1.7241 -1.7103 -1.6976 -0.6117 -0.5981 -0.5852 0.4876
0.5042 0.5052 0.5206 1.5771 1.5902 1.5994 1.5994 1.6082
1.6219 2.6794 2.6851 2.6909 3.7192 3.7255 3.7302 3.7492
3.7612 3.7756 4.7664 4.7783 4.7895 4.7897 4.7981 4.8116
4.8451 4.8530 4.8572 5.8564 5.8697 5.8837 6.8996 6.9034
6.9146 6.9147 6.9255 6.9287 6.9759 7.9595 7.9648 7.9747
7.9748 7.9844 7.9898 8.2041 8.2105 8.2172 9.2767 9.2798
9.2903 9.2907
k = 0.2500 0.2500-0.5000 ( 9966 PWs) bands (ev):
-2.4109 -2.4099 -1.3101 -1.2936 -1.2907 -1.2756 -0.1835 -0.1831
0.8982 0.9144 0.9174 0.9329 1.9872 1.9981 2.0071 2.0077
2.0118 2.0237 3.0745 3.0753 3.0938 3.0945 4.0512 4.0518
4.1197 4.1254 4.1281 4.1327 4.2881 4.2901 5.0750 5.0803
5.0936 5.0994 5.3280 5.3374 5.3475 5.3580 6.2971 6.3042
6.3060 6.3130 7.3060 7.3144 7.3158 7.3244 8.2521 8.2527
8.2661 8.2664 8.4154 8.4167 8.7326 8.7353 8.7365 8.7379
9.3953 9.3961
k = 0.2500-0.5000-0.5000 ( 9912 PWs) bands (ev):
-2.0126 -1.9931 -1.9863 -1.9683 -0.8978 -0.8787 -0.8719 -0.8535
1.3031 1.3230 1.3298 1.3478 2.3770 2.3913 2.4061 2.4086
2.4098 2.4123 2.4263 2.4422 3.4543 3.4695 3.4839 3.4865
3.4877 3.4902 3.5044 3.5200 4.5012 4.5208 4.5272 4.5475
5.6093 5.6232 5.6396 5.6417 5.6428 5.6450 5.6604 5.6755
6.6736 6.6836 6.6853 6.6953 7.7376 7.7473 7.7502 7.7597
8.7066 8.7264 8.7418 8.7438 8.7448 8.7469 8.7625 8.7818
9.0323 9.0522
k =-0.5000-0.5000-0.5000 ( 9952 PWs) bands (ev):
-1.6112 -1.5757 -1.5757 -1.5727 -1.5688 -1.5660 -1.5660 -1.5324
2.7317 2.7807 2.7807 2.8083 2.8095 2.8100 2.8131 2.8131
2.8136 2.8139 2.8139 2.8147 2.8152 2.8158 2.8158 2.8161
2.8167 2.8167 2.8199 2.8204 2.8215 2.8480 2.8480 2.8989
7.0374 7.0374 7.0546 7.0685 7.0808 7.0844 7.0844 7.0846
7.0862 7.0864 7.0864 7.0866 7.0872 7.0876 7.0876 7.0878
7.0896 7.0896 7.0897 7.0930 7.1054 7.1204 7.1359 7.1359
11.2534 11.2577
k = 0.0000 0.2500 0.0000 ( 9939 PWs) bands (ev):
-3.1133 -1.9901 -0.8773 -0.8755 -0.8755 -0.8755 0.2088 0.2302
0.2302 0.2303 0.2504 1.3267 1.3272 1.3272 1.3275 2.3896
2.4045 2.4045 2.4149 2.4159 2.4263 2.4263 2.4426 3.4596
4.5829 4.5829 4.5836 4.5840 5.0591 5.0591 5.5826 5.5827
5.5827 5.5830 6.0939 6.0939 6.3756 6.3758 7.1293 7.1293
7.1304 7.1307 7.4262 7.4271 7.7144 7.7144 7.7146 7.7149
7.9559 8.1503 8.1503 8.1688 8.1689 8.1880 8.1880 8.5339
8.5341 8.5342
k = 0.0000-0.5000 0.0000 ( 9930 PWs) bands (ev):
-2.7038 -2.6782 -0.4943 -0.4679 -0.4679 -0.4616 -0.4580 -0.4519
-0.4519 -0.4274 1.6937 1.7254 1.7254 1.7289 1.7323 1.7360
1.7417 1.7481 1.7481 1.7754 3.8840 3.8840 3.8849 3.8894
3.8924 3.8978 3.8978 3.8992 5.4329 5.4329 5.4601 5.4601
6.0330 6.0330 6.0370 6.0394 6.0432 6.0461 6.0504 6.0504
6.7639 6.7720 6.7883 6.7978 7.4992 7.4992 7.5072 7.5181
7.5215 7.5325 7.5399 7.5399 8.9626 8.9695 8.9706 8.9715
8.9912 8.9977
k = 0.2500 0.0000 0.2500 ( 9949 PWs) bands (ev):
-2.9724 -1.8509 -1.8499 -0.7547 -0.7367 -0.7200 0.3396 0.3608
0.3672 0.3673 0.3744 0.3955 1.4479 1.4627 1.4632 1.4808
2.5289 2.5451 2.5556 2.5719 3.5274 3.5305 3.5914 3.5937
3.6289 3.7447 3.7452 4.6578 4.6587 5.1896 5.6003 5.6013
5.7686 5.7961 5.8489 5.8503 6.2233 6.2249 6.5094 6.7264
6.7272 6.7707 6.7871 6.7987 6.8156 7.2618 7.6783 7.6790
8.0837 8.0848 8.2989 8.3018 8.7271 8.8746 8.8828 8.9046
8.9110 9.0142
k = 0.0000-0.5000 0.2500 ( 9954 PWs) bands (ev):
-2.5633 -2.5378 -1.4445 -1.4190 -0.3397 -0.3296 -0.3136 -0.3045
0.7579 0.7698 0.7721 0.7882 0.7884 0.8002 1.8611 1.8724
2.9338 2.9451 2.9470 2.9561 2.9627 2.9746 3.9792 4.0043
4.0161 4.0212 4.0294 4.0302 5.0812 5.0923 5.1044 5.1064
5.1171 5.1172 5.5629 5.5901 6.1159 6.1250 6.1420 6.1514
6.5984 6.6258 6.8838 6.9085 7.2253 7.2267 7.2376 7.2389
8.0467 8.0710 8.2690 8.2825 8.4559 8.4820 8.6745 8.7022
9.7201 9.7387
k =-0.5000 0.0000 0.2500 ( 9954 PWs) bands (ev):
-2.5510 -2.5502 -1.4326 -1.4314 -0.3456 -0.3244 -0.3186 -0.2983
0.7536 0.7767 0.7788 0.7791 0.7833 0.8068 1.8659 1.8661
2.9296 2.9480 2.9503 2.9531 2.9584 2.9800 3.9904 3.9930
4.0076 4.0134 4.0353 4.0388 5.0821 5.0857 5.0987 5.1005
5.1228 5.1285 5.5767 5.5789 6.1079 6.1308 6.1364 6.1584
6.6121 6.6140 6.8957 6.8967 7.2156 7.2204 7.2439 7.2484
8.0575 8.0590 8.2750 8.2751 8.4657 8.4689 8.6887 8.6933
9.7285 9.7297
k =-0.5000 0.0000-0.5000 ( 9972 PWs) bands (ev):
-2.1314 -2.1297 -2.1297 -2.1296 0.0502 0.0874 0.0874 0.0920
0.0933 0.0977 0.0977 0.1346 2.2728 2.2728 2.2728 2.2736
2.2736 2.2736 2.2737 2.2737 4.2991 4.2991 4.3072 4.3122
4.3124 4.3126 4.3236 4.3236 4.5446 4.5446 4.5574 4.5574
4.5579 4.5633 4.5721 4.5721 5.9644 5.9644 5.9646 5.9676
6.4890 6.4895 6.4895 6.4896 7.4294 7.4311 7.4311 7.4317
8.6515 8.6515 8.6558 8.6643 8.6768 8.6848 8.6884 8.6884
10.1186 10.1197
k =-0.2500-0.5000 0.2500 ( 9966 PWs) bands (ev):
-2.4231 -2.3975 -1.3134 -1.2971 -1.2874 -1.2720 -0.1961 -0.1705
0.8943 0.9109 0.9208 0.9359 1.9782 1.9964 2.0012 2.0076
2.0190 2.0335 3.0781 3.0806 3.0889 3.0922 4.0454 4.0545
4.1131 4.1147 4.1381 4.1414 4.2866 4.2920 5.0784 5.0835
5.0900 5.0954 5.3380 5.3401 5.3452 5.3493 6.2960 6.3018
6.3084 6.3134 7.2985 7.3049 7.3255 7.3313 8.2568 8.2580
8.2595 8.2623 8.4103 8.4229 8.7247 8.7321 8.7393 8.7471
9.3971 9.4026
k =-0.5000 0.2500-0.5000 ( 9912 PWs) bands (ev):
-1.9920 -1.9898 -1.9898 -1.9897 -0.8754 -0.8753 -0.8753 -0.8753
1.3259 1.3263 1.3263 1.3265 2.4080 2.4081 2.4081 2.4091
2.4092 2.4092 2.4092 2.4092 3.4861 3.4861 3.4870 3.4871
3.4871 3.4872 3.4879 3.4879 4.5240 4.5240 4.5240 4.5267
5.6397 5.6397 5.6422 5.6423 5.6423 5.6430 5.6447 5.6447
6.6838 6.6838 6.6841 6.6846 7.7486 7.7486 7.7489 7.7489
8.7414 8.7414 8.7415 8.7441 8.7442 8.7444 8.7474 8.7474
9.0523 9.0528
the Fermi energy is 7.9397 ev
! total energy = -1264.09820104 Ry
total all-electron energy = -15540.667167 Ry
estimated scf accuracy < 7.7E-10 Ry
smearing contrib. (-TS) = -0.00374654 Ry
internal energy E=F+TS = -1264.09445450 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 100.76586005 Ry
hartree contribution = 0.19174189 Ry
xc contribution = -82.79664315 Ry
ewald contribution = -172.52246741 Ry
one-center paw contrib. = -1109.73294587 Ry
convergence has been achieved in 14 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00179296 0.00177725
atom 2 type 1 force = 0.00000000 -0.01441105 0.00000000
atom 3 type 1 force = -0.00177725 0.00179296 0.00000000
atom 4 type 1 force = -0.00004715 -0.00063447 0.00004715
atom 5 type 1 force = 0.00000000 0.00179296 -0.00177725
atom 6 type 1 force = 0.00000000 -0.00023709 0.00000000
atom 7 type 1 force = 0.00018818 0.00000415 0.00000000
atom 8 type 1 force = -0.00004715 -0.00063447 -0.00004715
atom 9 type 1 force = 0.00000000 0.00216685 -0.00229829
atom 10 type 1 force = 0.00000000 0.00073593 0.00000000
atom 11 type 1 force = 0.00229829 0.00216685 0.00000000
atom 12 type 1 force = 0.00000078 0.00007393 -0.00000078
atom 13 type 1 force = 0.00000000 0.00216685 0.00229829
atom 14 type 1 force = 0.00000000 0.00030693 0.00000000
atom 15 type 1 force = -0.00016670 0.00000300 0.00000000
atom 16 type 1 force = 0.00000078 0.00007393 0.00000078
atom 17 type 1 force = 0.00000000 0.00000415 -0.00018818
atom 18 type 1 force = 0.00000000 -0.00023709 0.00000000
atom 19 type 1 force = 0.00177725 0.00179296 0.00000000
atom 20 type 1 force = 0.00004715 -0.00063447 0.00004715
atom 21 type 1 force = 0.00000000 0.00000415 0.00018818
atom 22 type 1 force = 0.00000000 -0.00034339 0.00000000
atom 23 type 1 force = -0.00018818 0.00000415 0.00000000
atom 24 type 1 force = 0.00004715 -0.00063447 -0.00004715
atom 25 type 1 force = 0.00000000 0.00000300 0.00016670
atom 26 type 1 force = 0.00000000 0.00030693 0.00000000
atom 27 type 1 force = -0.00229829 0.00216685 0.00000000
atom 28 type 1 force = -0.00000078 0.00007393 -0.00000078
atom 29 type 1 force = 0.00000000 0.00000300 -0.00016670
atom 30 type 1 force = 0.00000000 0.00025312 0.00000000
atom 31 type 1 force = 0.00016670 0.00000300 0.00000000
atom 32 type 1 force = -0.00000078 0.00007393 0.00000078
Total force = 0.016613 Total SCF correction = 0.000040
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.24
-0.00002225 0.00000000 0.00000000 -3.27 0.00 0.00
0.00000000 -0.00002168 0.00000000 0.00 -3.19 0.00
0.00000000 0.00000000 -0.00002225 0.00 0.00 -3.27
Writing all to output data dir ./tmp/al32_paw.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 1.04s CPU 1.15s WALL ( 1 calls)
electrons : 23.14s CPU 24.14s WALL ( 1 calls)
forces : 0.26s CPU 0.27s WALL ( 1 calls)
stress : 0.81s CPU 0.86s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.70s CPU 0.76s WALL ( 1 calls)
potinit : 0.14s CPU 0.18s WALL ( 1 calls)
hinit0 : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 18.35s CPU 18.82s WALL ( 15 calls)
sum_band : 2.45s CPU 2.55s WALL ( 15 calls)
v_of_rho : 0.22s CPU 0.24s WALL ( 15 calls)
newd : 0.24s CPU 0.25s WALL ( 15 calls)
PAW_pot : 1.93s CPU 2.34s WALL ( 15 calls)
mix_rho : 0.05s CPU 0.06s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 1.14s CPU 1.17s WALL ( 297 calls)
cegterg : 15.68s CPU 16.13s WALL ( 135 calls)
Called by *egterg:
cdiaghg : 2.00s CPU 2.02s WALL ( 803 calls)
h_psi : 9.23s CPU 9.55s WALL ( 821 calls)
s_psi : 2.73s CPU 2.79s WALL ( 821 calls)
g_psi : 0.05s CPU 0.05s WALL ( 677 calls)
Called by h_psi:
h_psi:calbec : 2.64s CPU 2.84s WALL ( 821 calls)
vloc_psi : 4.00s CPU 4.07s WALL ( 821 calls)
add_vuspsi : 2.51s CPU 2.54s WALL ( 821 calls)
General routines
calbec : 3.26s CPU 3.53s WALL ( 974 calls)
fft : 0.09s CPU 0.11s WALL ( 219 calls)
ffts : 0.01s CPU 0.01s WALL ( 30 calls)
interpolate : 0.02s CPU 0.02s WALL ( 15 calls)
Parallel routines
PWSCF : 25.49s CPU 26.76s WALL
This run was terminated on: 5:51:11 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Fe PAW 16 (spin) — 벤치마크 6종
입력 파일 fe16_mag_paw.in
&control calculation='scf', prefix='fe16_mag_paw', outdir='./tmp', pseudo_dir='../pseudo' tprnfor=.true., tstress=.true. / &system ibrav=0, nat=16, ntyp=1 ecutwfc=35, ecutrho=350, occupations='smearing', smearing='mv', degauss=0.02, nspin=2, starting_magnetization(1)=0.4 / &electrons conv_thr=1d-9 mixing_beta=0.3 / ATOMIC_SPECIES Fe 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS angstrom 5.66000000 0.00000000 0.00000000 0.00000000 5.66000000 0.00000000 0.00000000 0.00000000 5.66000000 ATOMIC_POSITIONS crystal Fe 0.00000000 0.00000000 0.00000000 Fe 0.25000000 0.25000000 0.25000000 Fe 0.00000000 0.00000000 0.50000000 Fe 0.25000000 0.25000000 0.75000000 Fe 0.00000000 0.50000000 0.00000000 Fe 0.25000000 0.75000000 0.25000000 Fe 0.00000000 0.50000000 0.50000000 Fe 0.25000000 0.75000000 0.75000000 Fe 0.50000000 0.00000000 0.00000000 Fe 0.75000000 0.25000000 0.25000000 Fe 0.50000000 0.00000000 0.50000000 Fe 0.75000000 0.25000000 0.75000000 Fe 0.50000000 0.50000000 0.00000000 Fe 0.75000000 0.75000000 0.25000000 Fe 0.50000000 0.50000000 0.50000000 Fe 0.75000000 0.75000000 0.75000000 K_POINTS automatic 4 4 4 0 0 0
원본 QE 7.6 출력 — E = -5257.07709919 Ry · SCF 28회 · 53.5 s · 자화 34.12 · |F|max 0.000001
Program PWSCF v.7.6 starts on 20Oct2026 at 4:33:25
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
160775 MiB available memory on the printing compute node when the environment starts
Reading input from fe16_mag_paw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized
Found identity + ( 0.2500 0.2500 0.2500) symmetry
This is a supercell, fractional translations are disabled
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 10
R & G space division: proc/nbgrp/npool/nimage = 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 795 320 93 33849 8566 1361
Max 796 321 94 33852 8567 1364
Sum 3181 1281 373 135403 34265 5449
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 10.6958 a.u.
unit-cell volume = 1223.6181 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 1
number of electrons = 256.00
number of Kohn-Sham states= 154
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 350.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 10.695850 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Fe read from file:
/home/mino/fq/pseudo/Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: fc81f059e5c5069939230b1155715ae8
Pseudo is Projector augmented-wave + core cor, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1191 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Fe 16.00 55.84500 Fe( 1.00)
Starting magnetic structure
atomic species magnetization
Fe 0.400
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Fe tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
3 Fe tau( 3) = ( 0.0000000 0.0000000 0.5000000 )
4 Fe tau( 4) = ( 0.2500000 0.2500000 0.7500000 )
5 Fe tau( 5) = ( 0.0000000 0.5000000 0.0000000 )
6 Fe tau( 6) = ( 0.2500000 0.7500000 0.2500000 )
7 Fe tau( 7) = ( 0.0000000 0.5000000 0.5000000 )
8 Fe tau( 8) = ( 0.2500000 0.7500000 0.7500000 )
9 Fe tau( 9) = ( 0.5000000 0.0000000 0.0000000 )
10 Fe tau( 10) = ( 0.7500000 0.2500000 0.2500000 )
11 Fe tau( 11) = ( 0.5000000 0.0000000 0.5000000 )
12 Fe tau( 12) = ( 0.7500000 0.2500000 0.7500000 )
13 Fe tau( 13) = ( 0.5000000 0.5000000 0.0000000 )
14 Fe tau( 14) = ( 0.7500000 0.7500000 0.2500000 )
15 Fe tau( 15) = ( 0.5000000 0.5000000 0.5000000 )
16 Fe tau( 16) = ( 0.7500000 0.7500000 0.7500000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000
k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500
k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
Dense grid: 135403 G-vectors FFT dimensions: ( 64, 64, 64)
Smooth grid: 34265 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 61.78 MB
Estimated total dynamical RAM > 1.83 GB
Check: negative core charge= -0.000004
Generating pointlists ...
new r_m : 0.1786 (alat units) 1.9105 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 255.9930, renormalised to 256.0000
Starting wfcs are 160 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.3 secs
Self-consistent Calculation
iteration # 1 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.5
negative rho (up, down): 0.000E+00 2.154E-04
total cpu time spent up to now is 3.2 secs
total energy = -5254.65314007 Ry
estimated scf accuracy < 6.84011791 Ry
total magnetization = 49.21 Bohr mag/cell
absolute magnetization = 50.47 Bohr mag/cell
iteration # 2 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.67E-03, avg # of iterations = 1.9
negative rho (up, down): 0.000E+00 1.115E-02
total cpu time spent up to now is 4.8 secs
total energy = -5256.32368097 Ry
estimated scf accuracy < 2.70880387 Ry
total magnetization = 47.04 Bohr mag/cell
absolute magnetization = 48.63 Bohr mag/cell
iteration # 3 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.06E-03, avg # of iterations = 2.2
negative rho (up, down): 0.000E+00 1.767E-02
total cpu time spent up to now is 6.5 secs
total energy = -5256.77854288 Ry
estimated scf accuracy < 0.77808383 Ry
total magnetization = 44.66 Bohr mag/cell
absolute magnetization = 46.43 Bohr mag/cell
iteration # 4 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.04E-04, avg # of iterations = 4.7
negative rho (up, down): 0.000E+00 1.929E-02
total cpu time spent up to now is 8.7 secs
total energy = -5256.85225588 Ry
estimated scf accuracy < 4.51641758 Ry
total magnetization = 36.83 Bohr mag/cell
absolute magnetization = 39.27 Bohr mag/cell
iteration # 5 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.04E-04, avg # of iterations = 2.4
negative rho (up, down): 0.000E+00 1.954E-02
total cpu time spent up to now is 10.4 secs
total energy = -5257.02614480 Ry
estimated scf accuracy < 0.59265685 Ry
total magnetization = 35.76 Bohr mag/cell
absolute magnetization = 38.36 Bohr mag/cell
iteration # 6 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.32E-04, avg # of iterations = 1.1
negative rho (up, down): 0.000E+00 1.944E-02
total cpu time spent up to now is 11.9 secs
total energy = -5257.03471565 Ry
estimated scf accuracy < 0.19093721 Ry
total magnetization = 35.54 Bohr mag/cell
absolute magnetization = 38.21 Bohr mag/cell
iteration # 7 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 7.46E-05, avg # of iterations = 2.2
negative rho (up, down): 0.000E+00 1.846E-02
total cpu time spent up to now is 13.6 secs
total energy = -5257.05271833 Ry
estimated scf accuracy < 0.07219801 Ry
total magnetization = 35.42 Bohr mag/cell
absolute magnetization = 38.11 Bohr mag/cell
iteration # 8 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.82E-05, avg # of iterations = 2.1
negative rho (up, down): 0.000E+00 1.426E-02
total cpu time spent up to now is 15.3 secs
total energy = -5257.03817799 Ry
estimated scf accuracy < 0.06478375 Ry
total magnetization = 35.11 Bohr mag/cell
absolute magnetization = 37.71 Bohr mag/cell
iteration # 9 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.53E-05, avg # of iterations = 3.2
negative rho (up, down): 0.000E+00 1.366E-02
total cpu time spent up to now is 17.2 secs
total energy = -5257.06675131 Ry
estimated scf accuracy < 0.06053755 Ry
total magnetization = 33.42 Bohr mag/cell
absolute magnetization = 35.66 Bohr mag/cell
iteration # 10 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.36E-05, avg # of iterations = 1.1
negative rho (up, down): 0.000E+00 1.356E-02
total cpu time spent up to now is 18.7 secs
total energy = -5257.07468659 Ry
estimated scf accuracy < 0.00937526 Ry
total magnetization = 34.46 Bohr mag/cell
absolute magnetization = 36.64 Bohr mag/cell
iteration # 11 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.66E-06, avg # of iterations = 2.4
negative rho (up, down): 0.000E+00 1.312E-02
total cpu time spent up to now is 20.4 secs
total energy = -5257.07532836 Ry
estimated scf accuracy < 0.00472025 Ry
total magnetization = 34.45 Bohr mag/cell
absolute magnetization = 36.63 Bohr mag/cell
iteration # 12 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.84E-06, avg # of iterations = 2.2
negative rho (up, down): 0.000E+00 1.298E-02
total cpu time spent up to now is 22.0 secs
total energy = -5257.07656411 Ry
estimated scf accuracy < 0.00081067 Ry
total magnetization = 34.16 Bohr mag/cell
absolute magnetization = 36.27 Bohr mag/cell
iteration # 13 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.17E-07, avg # of iterations = 5.0
negative rho (up, down): 0.000E+00 1.297E-02
total cpu time spent up to now is 24.3 secs
total energy = -5257.07690774 Ry
estimated scf accuracy < 0.00019302 Ry
total magnetization = 34.17 Bohr mag/cell
absolute magnetization = 36.19 Bohr mag/cell
iteration # 14 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 7.54E-08, avg # of iterations = 3.2
negative rho (up, down): 0.000E+00 1.297E-02
total cpu time spent up to now is 26.1 secs
total energy = -5257.07701671 Ry
estimated scf accuracy < 0.00010979 Ry
total magnetization = 34.13 Bohr mag/cell
absolute magnetization = 36.12 Bohr mag/cell
iteration # 15 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.29E-08, avg # of iterations = 1.4
negative rho (up, down): 0.000E+00 1.298E-02
total cpu time spent up to now is 27.7 secs
total energy = -5257.07705737 Ry
estimated scf accuracy < 0.00000360 Ry
total magnetization = 34.13 Bohr mag/cell
absolute magnetization = 36.12 Bohr mag/cell
iteration # 16 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 5.2
negative rho (up, down): 0.000E+00 1.297E-02
total cpu time spent up to now is 29.9 secs
total energy = -5257.07707739 Ry
estimated scf accuracy < 0.00000487 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.10 Bohr mag/cell
iteration # 17 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 2.8
negative rho (up, down): 0.000E+00 1.297E-02
total cpu time spent up to now is 31.7 secs
total energy = -5257.07708866 Ry
estimated scf accuracy < 0.00000197 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.09 Bohr mag/cell
iteration # 18 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 7.71E-10, avg # of iterations = 2.3
negative rho (up, down): 0.000E+00 1.297E-02
total cpu time spent up to now is 33.4 secs
total energy = -5257.07709410 Ry
estimated scf accuracy < 0.00000057 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 19 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.22E-10, avg # of iterations = 2.0
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 35.1 secs
total energy = -5257.07709655 Ry
estimated scf accuracy < 0.00000014 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.09 Bohr mag/cell
iteration # 20 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.57E-11, avg # of iterations = 4.5
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 37.0 secs
total energy = -5257.07709775 Ry
estimated scf accuracy < 0.00000014 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 21 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.57E-11, avg # of iterations = 4.2
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 38.9 secs
total energy = -5257.07709853 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 22 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.60E-11, avg # of iterations = 2.5
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 40.7 secs
total energy = -5257.07709886 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 23 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.26E-12, avg # of iterations = 3.8
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 42.7 secs
total energy = -5257.07709903 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 24 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.32E-12, avg # of iterations = 2.0
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 44.4 secs
total energy = -5257.07709911 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 25 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.32E-12, avg # of iterations = 3.4
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 46.2 secs
total energy = -5257.07709916 Ry
estimated scf accuracy < 1.7E-09 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 26 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.48E-13, avg # of iterations = 5.5
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 48.6 secs
total energy = -5257.07709917 Ry
estimated scf accuracy < 1.0E-09 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 27 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.08E-13, avg # of iterations = 2.2
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 50.3 secs
total energy = -5257.07709918 Ry
estimated scf accuracy < 1.6E-09 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 28 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.08E-13, avg # of iterations = 2.2
negative rho (up, down): 0.000E+00 1.296E-02
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.179) charge= 14.3399 magn= 2.1796
atom 2 (R=0.179) charge= 14.3399 magn= 2.1794
atom 3 (R=0.179) charge= 14.3399 magn= 2.1794
atom 4 (R=0.179) charge= 14.3399 magn= 2.1794
atom 5 (R=0.179) charge= 14.3399 magn= 2.1794
atom 6 (R=0.179) charge= 14.3399 magn= 2.1794
atom 7 (R=0.179) charge= 14.3399 magn= 2.1794
atom 8 (R=0.179) charge= 14.3399 magn= 2.1794
atom 9 (R=0.179) charge= 14.3399 magn= 2.1794
atom 10 (R=0.179) charge= 14.3399 magn= 2.1794
atom 11 (R=0.179) charge= 14.3399 magn= 2.1794
atom 12 (R=0.179) charge= 14.3399 magn= 2.1794
atom 13 (R=0.179) charge= 14.3399 magn= 2.1794
atom 14 (R=0.179) charge= 14.3399 magn= 2.1794
atom 15 (R=0.179) charge= 14.3399 magn= 2.1795
atom 16 (R=0.179) charge= 14.3399 magn= 2.1794
total cpu time spent up to now is 51.9 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 4337 PWs) bands (ev):
-70.8159 -70.7849 -70.7849 -70.7849 -70.7849 -70.7849 -70.7849 -70.7753
-70.7753 -70.7735 -70.7735 -70.7735 -70.7735 -70.7735 -70.7735 -70.7210
-36.6080 -36.6080 -36.6080 -36.6080 -36.6080 -36.6080 -36.5405 -36.5405
-36.5405 -36.5405 -36.5405 -36.5405 -36.4609 -36.4609 -36.4609 -36.4136
-36.4136 -36.4136 -36.4136 -36.4136 -36.4136 -36.3088 -36.3088 -36.3088
-36.3088 -36.3088 -36.3088 -36.3088 -36.3088 -36.3088 -36.3088 -36.3088
-36.3088 -36.2616 -36.2616 -36.2616 -36.2616 -36.2616 -36.2616 -36.1490
-36.1490 -36.1490 -36.1490 -36.1490 -36.1490 -35.8900 -35.8900 -35.8900
9.9430 13.6756 13.6756 13.6756 13.6756 13.6756 13.6756 13.7049
13.7049 13.7049 13.7049 13.7049 13.7049 13.7538 13.7538 14.9864
14.9864 14.9864 14.9865 14.9865 14.9865 15.2778 15.2778 15.2778
15.2778 15.2778 15.2778 15.7535 15.7535 15.7535 15.7535 15.7535
15.7535 16.5594 16.5594 16.5594 16.5594 16.5594 16.5594 16.5594
16.5594 16.5594 16.5594 16.5594 16.5594 16.6753 16.6753 16.6753
17.3599 17.3599 17.3599 17.3599 17.3599 17.3599 17.4114 17.4114
17.4114 17.4114 17.4114 17.4114 17.4960 17.4960 17.4960 17.4960
18.0868 18.0868 18.0868 18.0868 18.0868 18.0868 18.3885 18.3885
18.3885 18.3885 18.3885 18.3885 18.4282 18.4282 18.6954 18.6954
18.6954 18.7167 18.7167 18.7167 18.7167 18.7167 18.7167 19.0347
19.0347 19.0347
k = 0.0000 0.0000 0.2500 ( 4252 PWs) bands (ev):
-70.8324 -70.7854 -70.7755 -70.7755 -70.7755 -70.7755 -70.7724 -70.7724
-70.7718 -70.7718 -70.7718 -70.7718 -70.7614 -70.7614 -70.7508 -70.7144
-36.5798 -36.5798 -36.5219 -36.5219 -36.5219 -36.5219 -36.4433 -36.4433
-36.4433 -36.4433 -36.3946 -36.3908 -36.3908 -36.3622 -36.3622 -36.3209
-36.3209 -36.3084 -36.3044 -36.2742 -36.2742 -36.2662 -36.2555 -36.2555
-36.2555 -36.2555 -36.2496 -36.2496 -36.2484 -36.2484 -36.2484 -36.2484
-36.2277 -36.2277 -36.2277 -36.2277 -36.2274 -36.2274 -36.1931 -36.1931
-36.1931 -36.1931 -36.1808 -36.1808 -36.0362 -36.0362 -36.0286 -36.0286
10.2393 12.5444 13.7892 13.7892 13.7892 13.7892 13.8409 13.8409
13.8409 13.8409 13.8973 13.8973 14.0133 14.0324 14.2378 15.0248
15.1341 15.1341 15.1341 15.1342 15.1422 15.1422 15.1613 15.1613
15.3554 15.3554 15.6587 15.6587 15.6587 15.6587 16.0804 16.0804
16.0884 16.0884 16.3244 16.3244 16.3244 16.3244 16.4690 16.4690
16.6588 16.8695 16.8695 16.8695 16.8695 16.9064 16.9728 16.9728
16.9728 16.9728 17.3833 17.3833 17.4347 17.4347 17.5741 17.5797
17.5797 17.5886 17.5886 17.6580 17.6580 17.8087 17.8087 17.8087
17.8087 17.8108 17.8108 17.8285 17.8935 17.9087 18.0573 18.0573
18.0573 18.0573 18.3307 18.6176 18.6790 18.6790 18.6790 18.6790
18.7461 18.7461 18.9249 18.9249 18.9249 18.9249 18.9811 18.9811
18.9811 18.9811
k = 0.0000 0.0000-0.5000 ( 4292 PWs) bands (ev):
-70.8158 -70.8158 -70.7780 -70.7779 -70.7779 -70.7779 -70.7779 -70.7779
-70.7779 -70.7779 -70.7691 -70.7691 -70.7691 -70.7691 -70.7309 -70.7309
-36.4912 -36.4912 -36.4912 -36.4912 -36.4912 -36.4911 -36.4911 -36.4911
-36.4643 -36.4643 -36.4643 -36.4643 -36.4098 -36.4098 -36.3517 -36.3517
-36.3516 -36.3516 -36.3440 -36.3440 -36.3440 -36.3440 -36.2880 -36.2880
-36.2880 -36.2880 -36.2880 -36.2880 -36.2880 -36.2880 -36.2794 -36.2794
-36.2716 -36.2716 -36.2716 -36.2716 -36.2716 -36.2716 -36.2716 -36.2716
-36.1872 -36.1872 -36.1872 -36.1872 -36.0654 -36.0654 -36.0654 -36.0654
11.1652 11.1652 13.8256 13.8256 13.8256 13.8256 13.8256 13.8256
13.8256 13.8256 14.0957 14.0957 14.4060 14.4060 14.4138 14.4138
14.4138 14.4138 15.1402 15.1402 15.1402 15.1402 15.5557 15.5557
15.5557 15.5557 15.5557 15.5557 15.5557 15.5558 15.9150 15.9150
15.9150 15.9150 15.9150 15.9150 15.9150 15.9150 16.1734 16.1734
16.1734 16.1734 16.6139 16.6139 16.6139 16.6139 16.9342 16.9342
17.3351 17.3351 17.3351 17.3351 17.3351 17.3351 17.3351 17.3351
17.4372 17.4372 17.6204 17.6204 17.6204 17.6204 17.6726 17.6726
17.6726 17.6726 18.0680 18.0680 18.1013 18.1013 18.1013 18.1013
18.3963 18.3963 18.6588 18.6588 18.6588 18.6588 18.6588 18.6588
18.6588 18.6588 18.7922 18.7922 18.7922 18.7922 18.7922 18.7922
18.7922 18.7922
k = 0.0000 0.2500 0.2500 ( 4258 PWs) bands (ev):
-70.8293 -70.7977 -70.7977 -70.7791 -70.7749 -70.7749 -70.7739 -70.7739
-70.7739 -70.7739 -70.7648 -70.7648 -70.7644 -70.7477 -70.7477 -70.7143
-36.5433 -36.5206 -36.5206 -36.5206 -36.5206 -36.4992 -36.4500 -36.4500
-36.4232 -36.4232 -36.4050 -36.4050 -36.3884 -36.3681 -36.3681 -36.3213
-36.3213 -36.3210 -36.2845 -36.2845 -36.2845 -36.2845 -36.2651 -36.2576
-36.2522 -36.2522 -36.2497 -36.2497 -36.2417 -36.2417 -36.2381 -36.2336
-36.2336 -36.2298 -36.2227 -36.2227 -36.2227 -36.2227 -36.2175 -36.2175
-36.2054 -36.2015 -36.2015 -36.1584 -36.1584 -36.1084 -36.1010 -36.0696
10.5521 12.7026 12.7026 13.5152 13.9440 13.9440 13.9692 13.9693
13.9693 13.9693 14.0204 14.1331 14.2946 14.3803 14.3803 15.0449
15.0449 15.0903 15.0903 15.1621 15.1621 15.1621 15.1621 15.1972
15.3739 15.3739 15.4929 15.4929 15.5508 15.7346 15.7346 15.9898
15.9898 16.0864 16.0864 16.0898 16.1308 16.2207 16.2207 16.3622
16.5677 16.6500 16.6500 16.6500 16.6500 16.9935 16.9935 16.9950
16.9950 17.0224 17.0665 17.0665 17.3095 17.3095 17.4031 17.4789
17.4789 17.5367 17.5536 17.6581 17.6581 17.6852 17.6852 17.7012
17.7012 17.7012 17.7012 17.8590 17.9739 17.9739 17.9739 17.9739
18.1108 18.1109 18.1278 18.1304 18.1304 18.3622 18.3658 18.6287
18.6287 18.7547 19.0301 19.0397 19.0397 19.0990 20.2794 20.2794
20.2794 20.2794
k = 0.0000 0.2500-0.5000 ( 4276 PWs) bands (ev):
-70.8157 -70.8157 -70.7877 -70.7877 -70.7773 -70.7772 -70.7772 -70.7772
-70.7697 -70.7696 -70.7696 -70.7696 -70.7581 -70.7581 -70.7321 -70.7321
-36.5130 -36.5130 -36.5130 -36.5130 -36.4804 -36.4804 -36.4644 -36.4644
-36.4644 -36.4644 -36.4312 -36.4312 -36.3730 -36.3730 -36.3382 -36.3382
-36.3167 -36.3167 -36.3127 -36.3127 -36.3103 -36.3103 -36.3103 -36.3103
-36.2980 -36.2980 -36.2748 -36.2748 -36.2748 -36.2748 -36.2733 -36.2733
-36.2700 -36.2700 -36.2700 -36.2700 -36.2096 -36.2096 -36.2096 -36.2096
-36.1845 -36.1845 -36.1636 -36.1636 -36.1296 -36.1296 -36.0901 -36.0901
11.4396 11.4396 13.1716 13.1716 14.0097 14.0097 14.0097 14.0097
14.2926 14.2926 14.3555 14.3555 14.4832 14.4832 14.5451 14.5451
14.5451 14.5451 15.2619 15.2619 15.2619 15.2620 15.3548 15.3548
15.4123 15.4123 15.4123 15.4123 15.5040 15.5040 15.9441 15.9441
15.9441 15.9441 16.0057 16.0057 16.0966 16.0966 16.1744 16.1744
16.1744 16.1744 16.2269 16.2269 16.2721 16.2721 16.9703 16.9703
17.0791 17.0791 17.3493 17.3493 17.3493 17.3493 17.3827 17.3827
17.5393 17.5393 17.5772 17.5772 17.5772 17.5772 17.5776 17.5776
17.7091 17.7091 17.7091 17.7091 17.8059 17.8059 17.8642 17.8642
17.9328 17.9328 18.0618 18.0618 18.0618 18.0618 18.2007 18.2007
18.8965 18.8965 18.9815 18.9815 19.6773 19.6773 19.6773 19.6773
21.1213 21.1213
k = 0.0000-0.5000-0.5000 ( 4260 PWs) bands (ev):
-70.8105 -70.8105 -70.8105 -70.8105 -70.7687 -70.7687 -70.7687 -70.7687
-70.7687 -70.7687 -70.7687 -70.7687 -70.7409 -70.7409 -70.7409 -70.7409
-36.4914 -36.4914 -36.4914 -36.4914 -36.4362 -36.4362 -36.4362 -36.4362
-36.4362 -36.4362 -36.4362 -36.4362 -36.3976 -36.3976 -36.3976 -36.3976
-36.2868 -36.2868 -36.2868 -36.2868 -36.2816 -36.2816 -36.2816 -36.2816
-36.2816 -36.2816 -36.2816 -36.2816 -36.2557 -36.2557 -36.2557 -36.2557
-36.1950 -36.1949 -36.1949 -36.1949 -36.1878 -36.1878 -36.1878 -36.1878
-36.1878 -36.1878 -36.1878 -36.1878 -36.1688 -36.1688 -36.1688 -36.1688
12.1847 12.1847 12.1847 12.1847 14.4298 14.4298 14.4298 14.4298
14.4950 14.4950 14.4950 14.4950 14.4950 14.4950 14.4950 14.4950
14.7836 14.7836 14.7836 14.7836 15.3590 15.3590 15.3590 15.3590
15.3590 15.3590 15.3590 15.3590 15.4697 15.4697 15.4697 15.4697
15.9144 15.9144 15.9144 15.9144 15.9144 15.9144 15.9144 15.9144
16.1219 16.1219 16.1219 16.1219 16.9031 16.9031 16.9031 16.9031
17.4626 17.4626 17.4626 17.4626 17.4665 17.4665 17.4665 17.4665
17.4841 17.4841 17.4841 17.4841 17.4841 17.4841 17.4841 17.4841
17.4954 17.4954 17.4954 17.4954 17.7701 17.7701 17.7701 17.7701
17.9369 17.9369 17.9369 17.9369 17.9369 17.9369 17.9369 17.9369
19.0385 19.0385 19.0385 19.0385 20.8498 20.8498 20.8499 20.8499
20.8499 20.8499
k = 0.2500 0.2500 0.2500 ( 4302 PWs) bands (ev):
-70.8278 -70.7991 -70.7991 -70.7991 -70.7870 -70.7870 -70.7870 -70.7747
-70.7707 -70.7649 -70.7649 -70.7649 -70.7513 -70.7513 -70.7513 -70.7254
-36.5639 -36.5639 -36.5639 -36.5395 -36.5395 -36.5395 -36.4945 -36.4738
-36.4738 -36.4738 -36.4406 -36.4406 -36.4177 -36.4177 -36.3530 -36.3530
-36.3530 -36.3087 -36.2968 -36.2913 -36.2913 -36.2913 -36.2755 -36.2677
-36.2677 -36.2677 -36.2673 -36.2673 -36.2629 -36.2629 -36.2629 -36.2579
-36.2579 -36.2579 -36.2576 -36.2576 -36.2576 -36.2427 -36.2427 -36.2427
-36.2248 -36.2248 -36.2248 -36.2235 -36.2235 -36.2235 -36.1032 -36.1032
10.8543 12.8841 12.8841 12.8841 13.7040 13.7040 13.7040 14.1615
14.1615 14.1615 14.2269 14.2269 14.5235 14.5235 14.5235 14.8215
15.0925 15.0925 15.0925 15.1590 15.1590 15.1590 15.2553 15.2553
15.2626 15.4639 15.4639 15.4639 15.5132 15.5132 15.7820 15.7820
15.7820 15.8470 15.8470 15.8470 16.0276 16.0276 16.0505 16.0505
16.0505 16.3587 16.3587 16.3587 16.4571 16.4571 16.4571 16.9642
16.9642 16.9642 17.0452 17.3895 17.3895 17.3895 17.4962 17.4962
17.4962 17.5224 17.5490 17.5490 17.5538 17.5538 17.5538 17.5855
17.5855 17.5906 17.5906 17.6836 17.6836 17.6836 17.7679 17.7679
17.7679 18.1692 18.1692 18.1692 18.4735 18.4735 18.4735 18.4894
18.4894 18.4894 18.6363 18.6363 19.3145 19.3145 19.3145 21.0885
21.0885 21.0885
k = 0.2500 0.2500-0.5000 ( 4296 PWs) bands (ev):
-70.8210 -70.8210 -70.7876 -70.7876 -70.7876 -70.7876 -70.7797 -70.7797
-70.7690 -70.7690 -70.7610 -70.7610 -70.7610 -70.7610 -70.7334 -70.7334
-36.5076 -36.5076 -36.4937 -36.4937 -36.4937 -36.4937 -36.4895 -36.4895
-36.4214 -36.4214 -36.4084 -36.4084 -36.4084 -36.4084 -36.3939 -36.3939
-36.3557 -36.3557 -36.3556 -36.3556 -36.3500 -36.3500 -36.3443 -36.3443
-36.2954 -36.2954 -36.2953 -36.2953 -36.2723 -36.2723 -36.2654 -36.2654
-36.2585 -36.2585 -36.2234 -36.2234 -36.2156 -36.2156 -36.1927 -36.1927
-36.1915 -36.1915 -36.1915 -36.1915 -36.1743 -36.1743 -36.1743 -36.1743
11.6957 11.6957 13.3973 13.3973 13.3973 13.3973 14.4129 14.4129
14.4257 14.4258 14.4557 14.4557 14.4557 14.4557 14.6189 14.6189
14.6385 14.6386 15.2408 15.2408 15.2451 15.2451 15.2451 15.2451
15.2966 15.2967 15.5208 15.5209 15.5209 15.5209 15.7822 15.7822
15.7839 15.7839 15.7839 15.7839 15.8206 15.8206 15.8399 15.8399
15.9508 15.9508 15.9508 15.9508 15.9554 15.9554 16.9762 16.9762
17.1826 17.1826 17.2779 17.2779 17.3540 17.3540 17.3540 17.3540
17.4302 17.4303 17.4752 17.4752 17.4752 17.4752 17.5520 17.5520
17.5661 17.5661 17.6254 17.6254 17.7962 17.7962 17.7962 17.7962
17.8614 17.8614 18.1739 18.1739 18.5316 18.5316 18.5316 18.5316
18.7122 18.7122 18.7760 18.7760 18.7760 18.7760 20.5082 20.5082
21.7119 21.7119
k = 0.2500-0.5000-0.5000 ( 4272 PWs) bands (ev):
-70.8007 -70.8007 -70.8007 -70.8007 -70.7859 -70.7859 -70.7859 -70.7859
-70.7647 -70.7647 -70.7647 -70.7647 -70.7408 -70.7408 -70.7408 -70.7408
-36.4722 -36.4722 -36.4722 -36.4722 -36.4685 -36.4685 -36.4685 -36.4685
-36.4254 -36.4254 -36.4254 -36.4254 -36.3779 -36.3779 -36.3779 -36.3779
-36.3379 -36.3379 -36.3379 -36.3379 -36.3239 -36.3239 -36.3239 -36.3239
-36.3191 -36.3191 -36.3191 -36.3191 -36.2570 -36.2570 -36.2570 -36.2570
-36.2496 -36.2496 -36.2496 -36.2496 -36.1948 -36.1948 -36.1948 -36.1948
-36.1771 -36.1771 -36.1771 -36.1771 -36.0905 -36.0905 -36.0905 -36.0905
12.4760 12.4761 12.4761 12.4761 14.0038 14.0038 14.0038 14.0038
14.6616 14.6616 14.6616 14.6616 14.7107 14.7107 14.7107 14.7107
14.9157 14.9157 14.9157 14.9157 15.1239 15.1239 15.1239 15.1239
15.3494 15.3494 15.3494 15.3494 15.5286 15.5287 15.5287 15.5287
15.6256 15.6256 15.6256 15.6256 15.6680 15.6680 15.6680 15.6680
15.8462 15.8462 15.8462 15.8462 16.2612 16.2612 16.2612 16.2612
17.5368 17.5368 17.5368 17.5368 17.5616 17.5616 17.5616 17.5616
17.6159 17.6160 17.6160 17.6160 17.6246 17.6246 17.6246 17.6246
17.6736 17.6736 17.6736 17.6736 17.8124 17.8124 17.8124 17.8124
18.0782 18.0782 18.0782 18.0782 18.2144 18.2144 18.2144 18.2144
18.7671 18.7671 18.7671 18.7671 19.5700 19.5700 19.5700 19.5700
22.8189 22.8189
k =-0.5000-0.5000-0.5000 ( 4272 PWs) bands (ev):
-70.7961 -70.7960 -70.7960 -70.7960 -70.7960 -70.7960 -70.7960 -70.7960
-70.7501 -70.7501 -70.7501 -70.7501 -70.7501 -70.7501 -70.7501 -70.7501
-36.3785 -36.3785 -36.3785 -36.3784 -36.3784 -36.3784 -36.3784 -36.3784
-36.3780 -36.3780 -36.3780 -36.3780 -36.3780 -36.3780 -36.3780 -36.3780
-36.3780 -36.3780 -36.3780 -36.3780 -36.3780 -36.3780 -36.3780 -36.3780
-36.3360 -36.3360 -36.3360 -36.3360 -36.3360 -36.3360 -36.3360 -36.3360
-36.1936 -36.1936 -36.1936 -36.1936 -36.1936 -36.1936 -36.1936 -36.1936
-36.1936 -36.1936 -36.1936 -36.1936 -36.1936 -36.1936 -36.1936 -36.1936
13.1998 13.1998 13.1998 13.1998 13.1998 13.1998 13.1998 13.1998
15.0387 15.0387 15.0387 15.0387 15.0387 15.0387 15.0387 15.0387
15.0387 15.0387 15.0387 15.0387 15.0387 15.0387 15.0387 15.0387
15.3366 15.3366 15.3366 15.3366 15.3366 15.3366 15.3366 15.3366
15.5287 15.5287 15.5287 15.5288 15.5288 15.5288 15.5288 15.5288
15.5288 15.5288 15.5288 15.5288 15.5288 15.5288 15.5288 15.5288
17.5683 17.5683 17.5683 17.5683 17.5683 17.5683 17.5683 17.5683
17.5683 17.5683 17.5683 17.5683 17.5683 17.5683 17.5683 17.5683
18.1676 18.1676 18.1676 18.1676 18.1676 18.1676 18.1676 18.1676
18.1676 18.1676 18.1676 18.1676 18.1676 18.1676 18.1676 18.1676
18.8349 18.8349 18.8349 18.8349 18.8349 18.8349 18.8349 18.8349
25.4048 25.4048
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 4337 PWs) bands (ev):
-68.2386 -68.1966 -68.1966 -68.1966 -68.1966 -68.1966 -68.1965 -68.1850
-68.1850 -68.1849 -68.1849 -68.1849 -68.1849 -68.1847 -68.1847 -68.1284
-34.0990 -34.0990 -34.0990 -34.0990 -34.0990 -34.0990 -34.0155 -34.0155
-34.0155 -34.0155 -34.0155 -34.0154 -33.9389 -33.9389 -33.9389 -33.8845
-33.8845 -33.8845 -33.8845 -33.8845 -33.8845 -33.7713 -33.7713 -33.7713
-33.7712 -33.7712 -33.7712 -33.7712 -33.7712 -33.7712 -33.7712 -33.7712
-33.7712 -33.7249 -33.7249 -33.7249 -33.7249 -33.7249 -33.7248 -33.6009
-33.6009 -33.6009 -33.6008 -33.6008 -33.6008 -33.3422 -33.3422 -33.3422
10.0238 14.2236 14.2236 14.2236 14.2236 14.2236 14.2237 14.8838
14.8838 14.8838 14.8838 14.8838 14.8838 15.5767 15.5767 16.5802
16.5802 16.5802 16.5802 16.5802 16.5802 16.6321 16.6321 16.6321
16.6321 16.6321 16.6321 17.9810 17.9810 17.9810 17.9810 17.9810
17.9810 18.3370 18.3370 18.3370 18.3371 18.3371 18.3371 18.3371
18.3371 18.3371 18.3371 18.3371 18.3371 18.5013 18.5013 18.5013
18.7586 18.7586 18.7586 18.7586 18.7586 18.7586 19.3224 19.3224
19.3224 19.3224 19.3224 19.3225 20.2871 20.2871 20.2871 20.2871
20.2871 20.2871 20.3797 20.3797 20.3797 20.3797 20.6202 20.6202
20.6202 20.6202 20.6202 20.6202 20.8001 20.8001 20.8001 20.8001
20.8001 20.8001 20.8012 20.8012 20.8012 21.1743 21.1743 21.1743
21.1744 21.1744
k = 0.0000 0.0000 0.2500 ( 4252 PWs) bands (ev):
-68.2525 -68.2025 -68.1875 -68.1875 -68.1875 -68.1875 -68.1838 -68.1838
-68.1838 -68.1837 -68.1832 -68.1832 -68.1714 -68.1714 -68.1612 -68.1232
-34.0693 -34.0693 -34.0111 -34.0111 -34.0111 -34.0111 -33.9201 -33.9201
-33.9201 -33.9201 -33.8717 -33.8682 -33.8682 -33.8418 -33.8418 -33.7905
-33.7905 -33.7873 -33.7716 -33.7388 -33.7388 -33.7198 -33.7175 -33.7175
-33.7175 -33.7174 -33.7126 -33.7126 -33.7125 -33.7125 -33.7125 -33.7125
-33.6970 -33.6970 -33.6910 -33.6910 -33.6910 -33.6910 -33.6455 -33.6455
-33.6455 -33.6455 -33.6357 -33.6357 -33.4882 -33.4882 -33.4881 -33.4881
10.3253 12.7004 14.3998 14.3998 14.3998 14.3998 14.8876 14.8876
14.8876 14.8876 15.1151 15.1151 15.3768 15.7906 15.8446 16.4164
16.4164 16.7517 16.7517 16.7673 16.7673 16.7926 16.7927 16.7927
16.7927 17.0721 17.1938 17.1938 17.6487 17.6488 17.6488 17.6488
17.9104 17.9104 18.0652 18.0652 18.0652 18.0652 18.1735 18.1735
18.1735 18.1735 18.2386 18.2386 18.2893 18.2893 18.4988 18.9629
18.9629 18.9629 18.9629 19.1820 19.1820 19.3039 19.4734 19.9063
20.0512 20.0512 20.0512 20.0513 20.3077 20.3077 20.3077 20.3078
20.3113 20.3114 20.3870 20.3870 20.4644 20.4644 20.4668 20.4668
20.6317 20.6422 20.7114 20.7641 20.7641 20.7681 20.7681 20.7681
20.7681 21.0567 21.0567 21.0567 21.0567 21.0996 21.0997 21.0997
21.0997 21.1249
k = 0.0000 0.0000-0.5000 ( 4292 PWs) bands (ev):
-68.2346 -68.2346 -68.1893 -68.1893 -68.1892 -68.1892 -68.1892 -68.1892
-68.1892 -68.1892 -68.1794 -68.1794 -68.1794 -68.1794 -68.1394 -68.1394
-33.9755 -33.9755 -33.9755 -33.9755 -33.9755 -33.9755 -33.9755 -33.9755
-33.9485 -33.9485 -33.9485 -33.9485 -33.8890 -33.8889 -33.8255 -33.8255
-33.8255 -33.8255 -33.8123 -33.8123 -33.8123 -33.8122 -33.7438 -33.7438
-33.7438 -33.7438 -33.7438 -33.7438 -33.7438 -33.7437 -33.7375 -33.7375
-33.7347 -33.7347 -33.7347 -33.7347 -33.7347 -33.7347 -33.7347 -33.7347
-33.6450 -33.6450 -33.6449 -33.6449 -33.5211 -33.5211 -33.5211 -33.5211
11.2629 11.2629 14.6682 14.6682 14.6682 14.6682 14.6682 14.6682
14.6682 14.6682 15.6839 15.6839 15.6839 15.6839 15.7143 15.7143
16.3202 16.3202 16.6634 16.6634 16.6634 16.6634 17.2524 17.2524
17.2525 17.2525 17.2525 17.2525 17.2525 17.2525 17.5662 17.5662
17.5662 17.5662 17.5662 17.5662 17.5662 17.5662 17.5875 17.5875
17.5875 17.5875 17.9744 17.9744 17.9744 17.9744 18.7989 18.7990
19.5538 19.5538 19.5538 19.5538 19.5538 19.5538 19.5538 19.5538
19.9857 19.9857 19.9857 19.9857 20.0359 20.0359 20.2809 20.2809
20.2809 20.2809 20.4566 20.4566 20.5479 20.5479 20.5479 20.5480
20.7218 20.7218 20.7219 20.7219 20.7219 20.7219 20.7219 20.7219
20.8980 20.8980 20.9654 20.9654 20.9654 20.9654 20.9654 20.9654
20.9654 20.9654
k = 0.0000 0.2500 0.2500 ( 4258 PWs) bands (ev):
-68.2478 -68.2131 -68.2131 -68.1921 -68.1865 -68.1865 -68.1848 -68.1848
-68.1848 -68.1847 -68.1752 -68.1752 -68.1750 -68.1579 -68.1579 -68.1238
-34.0336 -34.0089 -34.0088 -34.0088 -34.0088 -33.9842 -33.9289 -33.9289
-33.9045 -33.9045 -33.8851 -33.8851 -33.8684 -33.8394 -33.8394 -33.7978
-33.7916 -33.7916 -33.7481 -33.7481 -33.7481 -33.7481 -33.7332 -33.7297
-33.7176 -33.7176 -33.7156 -33.7155 -33.7109 -33.7109 -33.6943 -33.6921
-33.6921 -33.6870 -33.6773 -33.6773 -33.6773 -33.6773 -33.6733 -33.6733
-33.6685 -33.6635 -33.6635 -33.6179 -33.6179 -33.5596 -33.5524 -33.5225
10.6420 12.9062 12.9062 14.2781 14.5607 14.5607 15.0982 15.0982
15.0982 15.0982 15.3213 15.5449 15.5449 15.9445 16.0323 16.4028
16.4028 16.7439 16.7439 16.7843 16.7844 16.7844 16.7844 16.8642
16.8761 16.8761 17.0005 17.0005 17.2203 17.3856 17.3856 17.6270
17.7366 17.7366 17.8747 17.8747 17.8763 17.8763 17.8766 17.8766
17.8766 17.8766 17.9318 17.9396 18.1749 18.4349 18.7546 18.7546
19.1953 19.1953 19.2214 19.2214 19.3678 19.3679 19.4232 19.4232
19.7730 20.1889 20.1889 20.1889 20.1889 20.2985 20.3219 20.3380
20.3778 20.3778 20.4050 20.4442 20.4443 20.4486 20.4486 20.4486
20.4486 20.4767 20.4767 20.5778 20.5842 20.6755 20.6755 20.8252
20.8934 20.8934 21.1396 21.1590 21.1590 21.2315 21.8928 21.8928
21.8928 21.8929
k = 0.0000 0.2500-0.5000 ( 4276 PWs) bands (ev):
-68.2328 -68.2328 -68.2022 -68.2022 -68.1885 -68.1885 -68.1885 -68.1884
-68.1800 -68.1800 -68.1800 -68.1800 -68.1682 -68.1682 -68.1411 -68.1411
-33.9972 -33.9972 -33.9972 -33.9972 -33.9670 -33.9670 -33.9488 -33.9488
-33.9488 -33.9488 -33.9130 -33.9130 -33.8532 -33.8532 -33.7989 -33.7988
-33.7878 -33.7878 -33.7859 -33.7859 -33.7780 -33.7780 -33.7780 -33.7779
-33.7621 -33.7621 -33.7400 -33.7400 -33.7389 -33.7389 -33.7389 -33.7388
-33.7261 -33.7261 -33.7261 -33.7261 -33.6671 -33.6671 -33.6670 -33.6670
-33.6362 -33.6362 -33.6243 -33.6242 -33.5819 -33.5819 -33.5460 -33.5459
11.5499 11.5499 13.5357 13.5357 14.8817 14.8817 14.8817 14.8817
15.6499 15.6499 15.7218 15.7218 15.7218 15.7218 15.9194 15.9194
16.3491 16.3492 16.7939 16.7939 16.7939 16.7939 17.0384 17.0384
17.0932 17.0932 17.0932 17.0932 17.2052 17.2052 17.3165 17.3165
17.3165 17.3165 17.4476 17.4476 17.4476 17.4476 17.7745 17.7745
17.8068 17.8068 17.8082 17.8082 18.0122 18.0122 18.9786 18.9786
19.1469 19.1469 19.3740 19.3740 19.6742 19.6742 19.6771 19.6771
19.6771 19.6771 20.0042 20.0043 20.0113 20.0113 20.1927 20.1927
20.1927 20.1927 20.2056 20.2056 20.4538 20.4538 20.4538 20.4538
20.5011 20.5011 20.5011 20.5011 20.6601 20.6601 20.7020 20.7020
20.9895 20.9895 21.0882 21.0882 21.5119 21.5119 21.5119 21.5119
22.5445 22.5445
k = 0.0000-0.5000-0.5000 ( 4260 PWs) bands (ev):
-68.2262 -68.2262 -68.2262 -68.2262 -68.1800 -68.1800 -68.1800 -68.1800
-68.1800 -68.1800 -68.1800 -68.1799 -68.1501 -68.1501 -68.1500 -68.1500
-33.9764 -33.9764 -33.9764 -33.9764 -33.9211 -33.9211 -33.9211 -33.9211
-33.9210 -33.9210 -33.9210 -33.9210 -33.8705 -33.8705 -33.8705 -33.8705
-33.7575 -33.7575 -33.7575 -33.7575 -33.7488 -33.7487 -33.7487 -33.7487
-33.7487 -33.7487 -33.7487 -33.7487 -33.7220 -33.7220 -33.7219 -33.7219
-33.6523 -33.6523 -33.6523 -33.6522 -33.6436 -33.6436 -33.6436 -33.6436
-33.6436 -33.6435 -33.6435 -33.6435 -33.6186 -33.6186 -33.6186 -33.6186
12.3551 12.3551 12.3551 12.3551 15.4254 15.4254 15.4254 15.4254
15.4254 15.4254 15.4254 15.4254 16.0993 16.0993 16.0993 16.0993
16.4739 16.4739 16.4739 16.4739 16.9451 16.9451 16.9451 16.9451
16.9451 16.9451 16.9451 16.9451 17.2065 17.2065 17.2065 17.2065
17.2993 17.2993 17.2993 17.2993 17.2993 17.2993 17.2993 17.2994
17.8072 17.8072 17.8072 17.8072 18.6566 18.6566 18.6566 18.6566
19.4101 19.4101 19.4101 19.4101 19.4159 19.4159 19.4159 19.4159
19.9679 19.9679 19.9679 19.9679 19.9679 19.9679 19.9679 19.9680
20.3154 20.3154 20.3155 20.3155 20.3494 20.3494 20.3494 20.3494
20.5632 20.5632 20.5632 20.5632 20.5632 20.5632 20.5633 20.5633
21.1611 21.1611 21.1611 21.1611 22.4871 22.4872 22.4872 22.4872
22.4872 22.4872
k = 0.2500 0.2500 0.2500 ( 4302 PWs) bands (ev):
-68.2447 -68.2132 -68.2132 -68.2132 -68.1986 -68.1986 -68.1985 -68.1850
-68.1798 -68.1753 -68.1753 -68.1752 -68.1618 -68.1618 -68.1617 -68.1343
-34.0483 -34.0483 -34.0483 -34.0274 -34.0274 -34.0274 -33.9746 -33.9557
-33.9557 -33.9557 -33.9180 -33.9180 -33.8972 -33.8972 -33.8275 -33.8275
-33.8275 -33.7793 -33.7582 -33.7568 -33.7568 -33.7568 -33.7345 -33.7344
-33.7344 -33.7333 -33.7313 -33.7313 -33.7295 -33.7295 -33.7295 -33.7198
-33.7198 -33.7198 -33.7117 -33.7117 -33.7117 -33.7027 -33.7027 -33.7027
-33.6828 -33.6828 -33.6828 -33.6770 -33.6770 -33.6770 -33.5550 -33.5550
10.9484 13.1279 13.1279 13.1279 14.4952 14.4952 14.4952 15.4916
15.4916 15.4916 15.7014 15.7014 15.7014 16.0122 16.0122 16.0243
16.2344 16.7281 16.7281 16.8031 16.8031 16.8031 16.8645 16.8645
16.9709 16.9709 16.9709 17.0948 17.0948 17.0949 17.5265 17.5265
17.5265 17.5273 17.5273 17.5273 17.5356 17.5356 17.5357 17.5705
17.5705 17.5705 17.8436 17.8436 18.1165 18.1165 18.1165 18.9240
19.3405 19.3990 19.3990 19.3990 19.4745 19.4746 19.4746 19.8555
19.8555 19.8555 19.9483 19.9483 19.9483 20.2397 20.2397 20.2397
20.2436 20.2436 20.2471 20.2471 20.2471 20.3216 20.3216 20.3551
20.3551 20.5623 20.5623 20.5623 20.6841 20.6841 20.6894 20.6894
20.6894 20.7905 20.7906 20.7906 21.1601 21.1601 21.1601 22.6467
22.6467 22.6467
k = 0.2500 0.2500-0.5000 ( 4296 PWs) bands (ev):
-68.2363 -68.2363 -68.2011 -68.2011 -68.2010 -68.2010 -68.1908 -68.1908
-68.1782 -68.1781 -68.1708 -68.1708 -68.1707 -68.1707 -68.1427 -68.1426
-33.9905 -33.9905 -33.9799 -33.9799 -33.9799 -33.9799 -33.9728 -33.9728
-33.9034 -33.9034 -33.8885 -33.8885 -33.8885 -33.8885 -33.8660 -33.8660
-33.8204 -33.8204 -33.8175 -33.8175 -33.8126 -33.8126 -33.8126 -33.8126
-33.7660 -33.7659 -33.7659 -33.7659 -33.7354 -33.7353 -33.7253 -33.7253
-33.7219 -33.7219 -33.6750 -33.6750 -33.6734 -33.6734 -33.6497 -33.6497
-33.6496 -33.6496 -33.6478 -33.6478 -33.6302 -33.6302 -33.6302 -33.6302
11.8204 11.8204 13.7820 13.7820 13.7820 13.7820 15.2155 15.2155
15.7710 15.7710 15.7710 15.7710 15.9992 15.9992 16.0567 16.0567
16.4473 16.4473 16.8150 16.8150 16.8377 16.8377 16.9395 16.9395
16.9395 16.9395 17.0374 17.0374 17.1938 17.1938 17.1939 17.1939
17.2142 17.2142 17.4622 17.4622 17.4622 17.4622 17.4878 17.4878
17.4878 17.4878 17.5692 17.5692 17.7296 17.7296 18.6994 18.6994
19.1882 19.1882 19.5375 19.5375 19.5375 19.5375 19.8266 19.8266
19.9303 19.9303 19.9947 19.9947 19.9947 19.9948 20.1294 20.1294
20.2363 20.2363 20.3248 20.3248 20.3935 20.3935 20.4279 20.4279
20.5180 20.5180 20.5180 20.5180 20.6631 20.6631 20.6631 20.6631
20.7606 20.7606 20.7606 20.7606 20.7881 20.7881 22.1632 22.1632
23.1320 23.1320
k = 0.2500-0.5000-0.5000 ( 4272 PWs) bands (ev):
-68.2157 -68.2157 -68.2157 -68.2157 -68.1983 -68.1983 -68.1983 -68.1982
-68.1739 -68.1739 -68.1739 -68.1739 -68.1506 -68.1506 -68.1506 -68.1506
-33.9557 -33.9557 -33.9557 -33.9557 -33.9503 -33.9503 -33.9503 -33.9503
-33.9100 -33.9099 -33.9099 -33.9099 -33.8529 -33.8529 -33.8529 -33.8529
-33.8116 -33.8116 -33.8115 -33.8115 -33.7936 -33.7936 -33.7936 -33.7936
-33.7787 -33.7787 -33.7787 -33.7787 -33.7194 -33.7194 -33.7194 -33.7194
-33.7102 -33.7102 -33.7101 -33.7101 -33.6507 -33.6506 -33.6506 -33.6506
-33.6349 -33.6349 -33.6349 -33.6349 -33.5425 -33.5425 -33.5424 -33.5424
12.6449 12.6449 12.6449 12.6449 14.4513 14.4513 14.4513 14.4513
16.0628 16.0628 16.0628 16.0628 16.3235 16.3235 16.3235 16.3235
16.5837 16.5837 16.5837 16.5837 16.7679 16.7679 16.7679 16.7679
16.9700 16.9700 16.9700 16.9700 17.0476 17.0476 17.0476 17.0476
17.1744 17.1744 17.1745 17.1745 17.3813 17.3813 17.3814 17.3814
17.5633 17.5633 17.5633 17.5633 17.9294 17.9294 17.9294 17.9294
19.8190 19.8190 19.8190 19.8190 19.8394 19.8394 19.8394 19.8394
20.0989 20.0989 20.0989 20.0989 20.1932 20.1932 20.1932 20.1933
20.3229 20.3229 20.3229 20.3229 20.3860 20.3860 20.3860 20.3860
20.4169 20.4169 20.4169 20.4169 20.4173 20.4173 20.4173 20.4173
20.8598 20.8598 20.8599 20.8599 21.3902 21.3902 21.3902 21.3902
24.1278 24.1278
k =-0.5000-0.5000-0.5000 ( 4272 PWs) bands (ev):
-68.2098 -68.2098 -68.2098 -68.2098 -68.2098 -68.2098 -68.2097 -68.2097
-68.1597 -68.1597 -68.1597 -68.1597 -68.1597 -68.1597 -68.1597 -68.1596
-33.8590 -33.8590 -33.8590 -33.8590 -33.8589 -33.8589 -33.8589 -33.8589
-33.8589 -33.8589 -33.8589 -33.8589 -33.8589 -33.8589 -33.8589 -33.8589
-33.8571 -33.8571 -33.8571 -33.8571 -33.8571 -33.8570 -33.8570 -33.8570
-33.7928 -33.7928 -33.7928 -33.7928 -33.7928 -33.7928 -33.7928 -33.7928
-33.6493 -33.6493 -33.6493 -33.6493 -33.6492 -33.6492 -33.6492 -33.6492
-33.6492 -33.6492 -33.6492 -33.6492 -33.6492 -33.6492 -33.6492 -33.6492
13.4090 13.4090 13.4090 13.4090 13.4090 13.4090 13.4090 13.4090
16.6985 16.6985 16.6985 16.6985 16.6985 16.6985 16.6985 16.6985
16.6985 16.6985 16.6985 16.6985 16.6985 16.6985 16.6985 16.6985
16.8805 16.8805 16.8805 16.8805 16.8805 16.8805 16.8805 16.8805
17.1973 17.1973 17.1973 17.1973 17.1973 17.1973 17.1973 17.1973
17.1973 17.1973 17.1973 17.1973 17.1973 17.1974 17.1974 17.1974
20.3024 20.3024 20.3024 20.3024 20.3024 20.3024 20.3024 20.3024
20.3024 20.3024 20.3024 20.3024 20.3024 20.3024 20.3024 20.3024
20.3032 20.3032 20.3032 20.3032 20.3032 20.3032 20.3032 20.3032
20.3032 20.3032 20.3032 20.3032 20.3032 20.3032 20.3032 20.3032
20.7293 20.7293 20.7293 20.7293 20.7293 20.7293 20.7293 20.7293
26.4816 26.4816
the Fermi energy is 18.7165 ev
! total energy = -5257.07709919 Ry
total all-electron energy = -40717.821628 Ry
estimated scf accuracy < 3.8E-10 Ry
smearing contrib. (-TS) = -0.00438070 Ry
internal energy E=F+TS = -5257.07271849 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -1725.93173161 Ry
hartree contribution = 1021.50312775 Ry
xc contribution = -442.58287441 Ry
ewald contribution = -2787.30543095 Ry
one-center paw contrib. = -1322.75580927 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
convergence has been achieved in 28 iterations
negative rho (up, down): 0.000E+00 1.296E-02
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00000069 -0.00000069 -0.00000069
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = -0.00000069 -0.00000069 0.00000069
atom 5 type 1 force = 0.00000000 0.00000000 0.00000000
atom 6 type 1 force = -0.00000069 0.00000069 -0.00000069
atom 7 type 1 force = 0.00000000 0.00000000 0.00000000
atom 8 type 1 force = -0.00000069 0.00000069 0.00000069
atom 9 type 1 force = 0.00000000 0.00000000 0.00000000
atom 10 type 1 force = 0.00000069 -0.00000069 -0.00000069
atom 11 type 1 force = 0.00000000 0.00000000 0.00000000
atom 12 type 1 force = 0.00000069 -0.00000069 0.00000069
atom 13 type 1 force = 0.00000000 0.00000000 0.00000000
atom 14 type 1 force = 0.00000069 0.00000069 -0.00000069
atom 15 type 1 force = 0.00000000 0.00000000 0.00000000
atom 16 type 1 force = 0.00000069 0.00000069 0.00000069
Total force = 0.000003 Total SCF correction = 0.000018
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
negative rho (up, down): 0.000E+00 1.296E-02
total stress (Ry/bohr**3) (kbar) P= -7197.17
-0.04892534 0.00000000 0.00000000 -7197.17 0.00 0.00
0.00000000 -0.04892534 0.00000000 0.00 -7197.17 0.00
0.00000000 0.00000000 -0.04892534 0.00 0.00 -7197.17
Writing all to output data dir ./tmp/fe16_mag_paw.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 1.03s CPU 1.12s WALL ( 1 calls)
electrons : 48.79s CPU 50.68s WALL ( 1 calls)
forces : 0.38s CPU 0.40s WALL ( 1 calls)
stress : 1.01s CPU 1.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.32s CPU 0.35s WALL ( 1 calls)
potinit : 0.49s CPU 0.53s WALL ( 1 calls)
hinit0 : 0.13s CPU 0.14s WALL ( 1 calls)
Called by electrons:
c_bands : 29.31s CPU 30.49s WALL ( 28 calls)
sum_band : 4.90s CPU 5.23s WALL ( 28 calls)
v_of_rho : 3.50s CPU 3.66s WALL ( 29 calls)
newd : 0.72s CPU 0.74s WALL ( 29 calls)
PAW_pot : 10.11s CPU 10.30s WALL ( 29 calls)
mix_rho : 0.25s CPU 0.27s WALL ( 28 calls)
Called by c_bands:
init_us_2 : 0.86s CPU 0.88s WALL ( 118 calls)
cegterg : 25.28s CPU 26.43s WALL ( 56 calls)
Called by *egterg:
cdiaghg : 5.15s CPU 5.32s WALL ( 270 calls)
h_psi : 11.92s CPU 12.72s WALL ( 272 calls)
s_psi : 1.66s CPU 1.68s WALL ( 272 calls)
g_psi : 0.08s CPU 0.08s WALL ( 214 calls)
Called by h_psi:
h_psi:calbec : 1.46s CPU 1.54s WALL ( 272 calls)
vloc_psi : 8.64s CPU 9.33s WALL ( 272 calls)
add_vuspsi : 1.60s CPU 1.62s WALL ( 272 calls)
General routines
calbec : 2.49s CPU 2.62s WALL ( 362 calls)
fft : 1.08s CPU 1.23s WALL ( 763 calls)
ffts : 0.05s CPU 0.06s WALL ( 114 calls)
fftw : 9.19s CPU 9.91s WALL ( 47924 calls)
interpolate : 0.13s CPU 0.15s WALL ( 58 calls)
Parallel routines
PWSCF : 51.39s CPU 53.46s WALL
This run was terminated on: 4:34:19 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
최종 개선본 출력 — E = -5257.07709919 Ry · SCF 28회 · 42.9 s · 자화 34.12 · |F|max 0.000001
Program PWSCF v.7.6 starts on 20Oct2026 at 5:52: 5
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161062 MiB available memory on the printing compute node when the environment starts
Reading input from fe16_mag_paw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized
Found identity + ( 0.2500 0.2500 0.2500) symmetry
This is a supercell, fractional translations are disabled
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 10
R & G space division: proc/nbgrp/npool/nimage = 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 795 320 93 33849 8566 1361
Max 796 321 94 33852 8567 1364
Sum 3181 1281 373 135403 34265 5449
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 10.6958 a.u.
unit-cell volume = 1223.6181 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 1
number of electrons = 256.00
number of Kohn-Sham states= 154
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 350.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 10.695850 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Fe read from file:
/home/mino/fq/pseudo/Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: fc81f059e5c5069939230b1155715ae8
Pseudo is Projector augmented-wave + core cor, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1191 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Fe 16.00 55.84500 Fe( 1.00)
Starting magnetic structure
atomic species magnetization
Fe 0.400
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Fe tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
3 Fe tau( 3) = ( 0.0000000 0.0000000 0.5000000 )
4 Fe tau( 4) = ( 0.2500000 0.2500000 0.7500000 )
5 Fe tau( 5) = ( 0.0000000 0.5000000 0.0000000 )
6 Fe tau( 6) = ( 0.2500000 0.7500000 0.2500000 )
7 Fe tau( 7) = ( 0.0000000 0.5000000 0.5000000 )
8 Fe tau( 8) = ( 0.2500000 0.7500000 0.7500000 )
9 Fe tau( 9) = ( 0.5000000 0.0000000 0.0000000 )
10 Fe tau( 10) = ( 0.7500000 0.2500000 0.2500000 )
11 Fe tau( 11) = ( 0.5000000 0.0000000 0.5000000 )
12 Fe tau( 12) = ( 0.7500000 0.2500000 0.7500000 )
13 Fe tau( 13) = ( 0.5000000 0.5000000 0.0000000 )
14 Fe tau( 14) = ( 0.7500000 0.7500000 0.2500000 )
15 Fe tau( 15) = ( 0.5000000 0.5000000 0.5000000 )
16 Fe tau( 16) = ( 0.7500000 0.7500000 0.7500000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000
k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500
k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
Dense grid: 135403 G-vectors FFT dimensions: ( 64, 64, 64)
Smooth grid: 34265 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 65.04 MB
Estimated total dynamical RAM > 1.96 GB
Check: negative core charge= -0.000004
Generating pointlists ...
new r_m : 0.1786 (alat units) 1.9105 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 255.9930, renormalised to 256.0000
Starting wfcs are 160 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.1 secs
Self-consistent Calculation
iteration # 1 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.5
negative rho (up, down): 0.000E+00 2.154E-04
total cpu time spent up to now is 2.6 secs
total energy = -5254.65314007 Ry
estimated scf accuracy < 6.84011791 Ry
total magnetization = 49.21 Bohr mag/cell
absolute magnetization = 50.47 Bohr mag/cell
iteration # 2 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.67E-03, avg # of iterations = 1.9
negative rho (up, down): 0.000E+00 1.115E-02
total cpu time spent up to now is 3.9 secs
total energy = -5256.32368097 Ry
estimated scf accuracy < 2.70880387 Ry
total magnetization = 47.04 Bohr mag/cell
absolute magnetization = 48.63 Bohr mag/cell
iteration # 3 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.06E-03, avg # of iterations = 2.2
negative rho (up, down): 0.000E+00 1.767E-02
total cpu time spent up to now is 5.3 secs
total energy = -5256.77854288 Ry
estimated scf accuracy < 0.77808383 Ry
total magnetization = 44.66 Bohr mag/cell
absolute magnetization = 46.43 Bohr mag/cell
iteration # 4 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.04E-04, avg # of iterations = 4.7
negative rho (up, down): 0.000E+00 1.929E-02
total cpu time spent up to now is 7.1 secs
total energy = -5256.85225588 Ry
estimated scf accuracy < 4.51641758 Ry
total magnetization = 36.83 Bohr mag/cell
absolute magnetization = 39.27 Bohr mag/cell
iteration # 5 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.04E-04, avg # of iterations = 2.4
negative rho (up, down): 0.000E+00 1.954E-02
total cpu time spent up to now is 8.5 secs
total energy = -5257.02614480 Ry
estimated scf accuracy < 0.59265685 Ry
total magnetization = 35.76 Bohr mag/cell
absolute magnetization = 38.36 Bohr mag/cell
iteration # 6 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.32E-04, avg # of iterations = 1.1
negative rho (up, down): 0.000E+00 1.944E-02
total cpu time spent up to now is 9.7 secs
total energy = -5257.03471565 Ry
estimated scf accuracy < 0.19093721 Ry
total magnetization = 35.54 Bohr mag/cell
absolute magnetization = 38.21 Bohr mag/cell
iteration # 7 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 7.46E-05, avg # of iterations = 2.2
negative rho (up, down): 0.000E+00 1.846E-02
total cpu time spent up to now is 11.0 secs
total energy = -5257.05271833 Ry
estimated scf accuracy < 0.07219801 Ry
total magnetization = 35.42 Bohr mag/cell
absolute magnetization = 38.11 Bohr mag/cell
iteration # 8 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.82E-05, avg # of iterations = 2.1
negative rho (up, down): 0.000E+00 1.426E-02
total cpu time spent up to now is 12.4 secs
total energy = -5257.03817799 Ry
estimated scf accuracy < 0.06478375 Ry
total magnetization = 35.11 Bohr mag/cell
absolute magnetization = 37.71 Bohr mag/cell
iteration # 9 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.53E-05, avg # of iterations = 3.2
negative rho (up, down): 0.000E+00 1.366E-02
total cpu time spent up to now is 14.0 secs
total energy = -5257.06675131 Ry
estimated scf accuracy < 0.06053755 Ry
total magnetization = 33.42 Bohr mag/cell
absolute magnetization = 35.66 Bohr mag/cell
iteration # 10 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.36E-05, avg # of iterations = 1.1
negative rho (up, down): 0.000E+00 1.356E-02
total cpu time spent up to now is 15.2 secs
total energy = -5257.07468659 Ry
estimated scf accuracy < 0.00937526 Ry
total magnetization = 34.46 Bohr mag/cell
absolute magnetization = 36.64 Bohr mag/cell
iteration # 11 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.66E-06, avg # of iterations = 2.4
negative rho (up, down): 0.000E+00 1.312E-02
total cpu time spent up to now is 16.6 secs
total energy = -5257.07532836 Ry
estimated scf accuracy < 0.00472025 Ry
total magnetization = 34.45 Bohr mag/cell
absolute magnetization = 36.63 Bohr mag/cell
iteration # 12 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.84E-06, avg # of iterations = 2.2
negative rho (up, down): 0.000E+00 1.298E-02
total cpu time spent up to now is 17.9 secs
total energy = -5257.07656411 Ry
estimated scf accuracy < 0.00081067 Ry
total magnetization = 34.16 Bohr mag/cell
absolute magnetization = 36.27 Bohr mag/cell
iteration # 13 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.17E-07, avg # of iterations = 5.0
negative rho (up, down): 0.000E+00 1.297E-02
total cpu time spent up to now is 19.7 secs
total energy = -5257.07690774 Ry
estimated scf accuracy < 0.00019302 Ry
total magnetization = 34.17 Bohr mag/cell
absolute magnetization = 36.19 Bohr mag/cell
iteration # 14 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 7.54E-08, avg # of iterations = 3.2
negative rho (up, down): 0.000E+00 1.297E-02
total cpu time spent up to now is 21.2 secs
total energy = -5257.07701671 Ry
estimated scf accuracy < 0.00010979 Ry
total magnetization = 34.13 Bohr mag/cell
absolute magnetization = 36.12 Bohr mag/cell
iteration # 15 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.29E-08, avg # of iterations = 1.4
negative rho (up, down): 0.000E+00 1.298E-02
total cpu time spent up to now is 22.5 secs
total energy = -5257.07705737 Ry
estimated scf accuracy < 0.00000360 Ry
total magnetization = 34.13 Bohr mag/cell
absolute magnetization = 36.12 Bohr mag/cell
iteration # 16 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 5.2
negative rho (up, down): 0.000E+00 1.297E-02
total cpu time spent up to now is 24.3 secs
total energy = -5257.07707739 Ry
estimated scf accuracy < 0.00000487 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.10 Bohr mag/cell
iteration # 17 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 2.8
negative rho (up, down): 0.000E+00 1.297E-02
total cpu time spent up to now is 25.7 secs
total energy = -5257.07708866 Ry
estimated scf accuracy < 0.00000197 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.09 Bohr mag/cell
iteration # 18 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 7.71E-10, avg # of iterations = 2.3
negative rho (up, down): 0.000E+00 1.297E-02
total cpu time spent up to now is 27.1 secs
total energy = -5257.07709410 Ry
estimated scf accuracy < 0.00000057 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 19 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.22E-10, avg # of iterations = 2.0
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 28.5 secs
total energy = -5257.07709655 Ry
estimated scf accuracy < 0.00000014 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.09 Bohr mag/cell
iteration # 20 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.57E-11, avg # of iterations = 4.5
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 30.0 secs
total energy = -5257.07709775 Ry
estimated scf accuracy < 0.00000014 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 21 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.57E-11, avg # of iterations = 4.2
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 31.6 secs
total energy = -5257.07709853 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 22 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.60E-11, avg # of iterations = 2.5
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 33.0 secs
total energy = -5257.07709886 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 23 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.26E-12, avg # of iterations = 3.8
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 34.6 secs
total energy = -5257.07709903 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 24 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.32E-12, avg # of iterations = 2.0
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 36.0 secs
total energy = -5257.07709911 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 25 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.32E-12, avg # of iterations = 3.4
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 37.5 secs
total energy = -5257.07709916 Ry
estimated scf accuracy < 1.7E-09 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 26 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.48E-13, avg # of iterations = 5.5
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 39.3 secs
total energy = -5257.07709917 Ry
estimated scf accuracy < 1.0E-09 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 27 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.08E-13, avg # of iterations = 2.1
negative rho (up, down): 0.000E+00 1.296E-02
total cpu time spent up to now is 40.7 secs
total energy = -5257.07709918 Ry
estimated scf accuracy < 1.6E-09 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
iteration # 28 ecut= 35.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.08E-13, avg # of iterations = 2.2
negative rho (up, down): 0.000E+00 1.296E-02
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.179) charge= 14.3399 magn= 2.1796
atom 2 (R=0.179) charge= 14.3399 magn= 2.1794
atom 3 (R=0.179) charge= 14.3399 magn= 2.1794
atom 4 (R=0.179) charge= 14.3399 magn= 2.1794
atom 5 (R=0.179) charge= 14.3399 magn= 2.1794
atom 6 (R=0.179) charge= 14.3399 magn= 2.1794
atom 7 (R=0.179) charge= 14.3399 magn= 2.1794
atom 8 (R=0.179) charge= 14.3399 magn= 2.1794
atom 9 (R=0.179) charge= 14.3399 magn= 2.1794
atom 10 (R=0.179) charge= 14.3399 magn= 2.1794
atom 11 (R=0.179) charge= 14.3399 magn= 2.1794
atom 12 (R=0.179) charge= 14.3399 magn= 2.1794
atom 13 (R=0.179) charge= 14.3399 magn= 2.1794
atom 14 (R=0.179) charge= 14.3399 magn= 2.1794
atom 15 (R=0.179) charge= 14.3399 magn= 2.1795
atom 16 (R=0.179) charge= 14.3399 magn= 2.1794
total cpu time spent up to now is 42.0 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 4337 PWs) bands (ev):
-70.8159 -70.7849 -70.7849 -70.7849 -70.7849 -70.7849 -70.7849 -70.7753
-70.7753 -70.7735 -70.7735 -70.7735 -70.7735 -70.7735 -70.7735 -70.7210
-36.6080 -36.6080 -36.6080 -36.6080 -36.6080 -36.6080 -36.5405 -36.5405
-36.5405 -36.5405 -36.5405 -36.5405 -36.4609 -36.4609 -36.4609 -36.4136
-36.4136 -36.4136 -36.4136 -36.4136 -36.4136 -36.3088 -36.3088 -36.3088
-36.3088 -36.3088 -36.3088 -36.3088 -36.3088 -36.3088 -36.3088 -36.3088
-36.3088 -36.2616 -36.2616 -36.2616 -36.2616 -36.2616 -36.2616 -36.1490
-36.1490 -36.1490 -36.1490 -36.1490 -36.1490 -35.8900 -35.8900 -35.8900
9.9430 13.6756 13.6756 13.6756 13.6756 13.6756 13.6756 13.7049
13.7049 13.7049 13.7049 13.7049 13.7049 13.7538 13.7538 14.9864
14.9864 14.9864 14.9865 14.9865 14.9865 15.2778 15.2778 15.2778
15.2778 15.2778 15.2778 15.7535 15.7535 15.7535 15.7535 15.7535
15.7535 16.5594 16.5594 16.5594 16.5594 16.5594 16.5594 16.5594
16.5594 16.5594 16.5594 16.5594 16.5594 16.6753 16.6753 16.6753
17.3599 17.3599 17.3599 17.3599 17.3599 17.3599 17.4114 17.4114
17.4114 17.4114 17.4114 17.4114 17.4960 17.4960 17.4960 17.4960
18.0868 18.0868 18.0868 18.0868 18.0868 18.0868 18.3885 18.3885
18.3885 18.3885 18.3885 18.3885 18.4282 18.4282 18.6954 18.6954
18.6954 18.7167 18.7167 18.7167 18.7167 18.7167 18.7167 19.0347
19.0347 19.0347
k = 0.0000 0.0000 0.2500 ( 4252 PWs) bands (ev):
-70.8324 -70.7854 -70.7755 -70.7755 -70.7755 -70.7755 -70.7724 -70.7724
-70.7718 -70.7718 -70.7718 -70.7718 -70.7614 -70.7614 -70.7508 -70.7144
-36.5798 -36.5798 -36.5219 -36.5219 -36.5219 -36.5219 -36.4433 -36.4433
-36.4433 -36.4433 -36.3946 -36.3908 -36.3908 -36.3622 -36.3622 -36.3209
-36.3209 -36.3084 -36.3044 -36.2742 -36.2742 -36.2662 -36.2555 -36.2555
-36.2555 -36.2555 -36.2496 -36.2496 -36.2484 -36.2484 -36.2484 -36.2484
-36.2277 -36.2277 -36.2277 -36.2277 -36.2274 -36.2274 -36.1931 -36.1931
-36.1931 -36.1931 -36.1808 -36.1808 -36.0362 -36.0362 -36.0286 -36.0286
10.2393 12.5444 13.7892 13.7892 13.7892 13.7892 13.8409 13.8409
13.8409 13.8409 13.8973 13.8973 14.0133 14.0324 14.2378 15.0248
15.1341 15.1341 15.1341 15.1342 15.1422 15.1422 15.1613 15.1613
15.3554 15.3554 15.6587 15.6587 15.6587 15.6587 16.0804 16.0804
16.0884 16.0884 16.3244 16.3244 16.3244 16.3244 16.4690 16.4690
16.6588 16.8695 16.8695 16.8695 16.8695 16.9064 16.9728 16.9728
16.9728 16.9728 17.3833 17.3833 17.4347 17.4347 17.5741 17.5797
17.5797 17.5886 17.5886 17.6580 17.6580 17.8087 17.8087 17.8087
17.8087 17.8108 17.8108 17.8285 17.8935 17.9087 18.0573 18.0573
18.0573 18.0573 18.3307 18.6176 18.6790 18.6790 18.6790 18.6790
18.7461 18.7461 18.9249 18.9249 18.9249 18.9249 18.9811 18.9811
18.9811 18.9811
k = 0.0000 0.0000-0.5000 ( 4292 PWs) bands (ev):
-70.8158 -70.8158 -70.7780 -70.7779 -70.7779 -70.7779 -70.7779 -70.7779
-70.7779 -70.7779 -70.7691 -70.7691 -70.7691 -70.7691 -70.7309 -70.7309
-36.4912 -36.4912 -36.4912 -36.4912 -36.4912 -36.4911 -36.4911 -36.4911
-36.4643 -36.4643 -36.4643 -36.4643 -36.4098 -36.4098 -36.3517 -36.3517
-36.3516 -36.3516 -36.3440 -36.3440 -36.3440 -36.3440 -36.2880 -36.2880
-36.2880 -36.2880 -36.2880 -36.2880 -36.2880 -36.2880 -36.2794 -36.2794
-36.2716 -36.2716 -36.2716 -36.2716 -36.2716 -36.2716 -36.2716 -36.2716
-36.1872 -36.1872 -36.1872 -36.1872 -36.0654 -36.0654 -36.0654 -36.0654
11.1652 11.1652 13.8256 13.8256 13.8256 13.8256 13.8256 13.8256
13.8256 13.8256 14.0957 14.0957 14.4060 14.4060 14.4138 14.4138
14.4138 14.4138 15.1402 15.1402 15.1402 15.1402 15.5557 15.5557
15.5557 15.5557 15.5557 15.5557 15.5557 15.5558 15.9150 15.9150
15.9150 15.9150 15.9150 15.9150 15.9150 15.9150 16.1734 16.1734
16.1734 16.1734 16.6139 16.6139 16.6139 16.6139 16.9342 16.9342
17.3351 17.3351 17.3351 17.3351 17.3351 17.3351 17.3351 17.3351
17.4372 17.4372 17.6204 17.6204 17.6204 17.6204 17.6726 17.6726
17.6726 17.6726 18.0680 18.0680 18.1013 18.1013 18.1013 18.1013
18.3963 18.3963 18.6588 18.6588 18.6588 18.6588 18.6588 18.6588
18.6588 18.6588 18.7922 18.7922 18.7922 18.7922 18.7922 18.7922
18.7922 18.7922
k = 0.0000 0.2500 0.2500 ( 4258 PWs) bands (ev):
-70.8293 -70.7977 -70.7977 -70.7791 -70.7749 -70.7749 -70.7739 -70.7739
-70.7739 -70.7739 -70.7648 -70.7648 -70.7644 -70.7477 -70.7477 -70.7143
-36.5433 -36.5206 -36.5206 -36.5206 -36.5206 -36.4992 -36.4500 -36.4500
-36.4232 -36.4232 -36.4050 -36.4050 -36.3884 -36.3681 -36.3681 -36.3213
-36.3213 -36.3210 -36.2845 -36.2845 -36.2845 -36.2845 -36.2651 -36.2576
-36.2522 -36.2522 -36.2497 -36.2497 -36.2417 -36.2417 -36.2381 -36.2336
-36.2336 -36.2298 -36.2227 -36.2227 -36.2227 -36.2227 -36.2175 -36.2175
-36.2054 -36.2015 -36.2015 -36.1584 -36.1584 -36.1084 -36.1010 -36.0696
10.5521 12.7026 12.7026 13.5152 13.9440 13.9440 13.9692 13.9693
13.9693 13.9693 14.0204 14.1331 14.2946 14.3803 14.3803 15.0449
15.0449 15.0903 15.0903 15.1621 15.1621 15.1621 15.1621 15.1972
15.3739 15.3739 15.4929 15.4929 15.5508 15.7346 15.7346 15.9898
15.9898 16.0864 16.0864 16.0898 16.1308 16.2207 16.2207 16.3622
16.5677 16.6500 16.6500 16.6500 16.6500 16.9935 16.9935 16.9950
16.9950 17.0224 17.0665 17.0665 17.3095 17.3095 17.4031 17.4789
17.4789 17.5367 17.5536 17.6581 17.6581 17.6852 17.6852 17.7012
17.7012 17.7012 17.7012 17.8590 17.9739 17.9739 17.9739 17.9739
18.1108 18.1109 18.1278 18.1304 18.1304 18.3622 18.3658 18.6287
18.6287 18.7547 19.0301 19.0397 19.0397 19.0990 20.2794 20.2794
20.2794 20.2794
k = 0.0000 0.2500-0.5000 ( 4276 PWs) bands (ev):
-70.8157 -70.8157 -70.7877 -70.7877 -70.7773 -70.7772 -70.7772 -70.7772
-70.7697 -70.7696 -70.7696 -70.7696 -70.7581 -70.7581 -70.7321 -70.7321
-36.5130 -36.5130 -36.5130 -36.5130 -36.4804 -36.4804 -36.4644 -36.4644
-36.4644 -36.4644 -36.4312 -36.4312 -36.3730 -36.3730 -36.3382 -36.3382
-36.3167 -36.3167 -36.3127 -36.3127 -36.3103 -36.3103 -36.3103 -36.3103
-36.2980 -36.2980 -36.2748 -36.2748 -36.2748 -36.2748 -36.2733 -36.2733
-36.2700 -36.2700 -36.2700 -36.2700 -36.2096 -36.2096 -36.2096 -36.2096
-36.1845 -36.1845 -36.1636 -36.1636 -36.1296 -36.1296 -36.0901 -36.0901
11.4396 11.4396 13.1716 13.1716 14.0097 14.0097 14.0097 14.0097
14.2926 14.2926 14.3555 14.3555 14.4832 14.4832 14.5451 14.5451
14.5451 14.5451 15.2619 15.2619 15.2619 15.2620 15.3548 15.3548
15.4123 15.4123 15.4123 15.4123 15.5040 15.5040 15.9441 15.9441
15.9441 15.9441 16.0057 16.0057 16.0966 16.0966 16.1744 16.1744
16.1744 16.1744 16.2269 16.2269 16.2721 16.2721 16.9703 16.9703
17.0791 17.0791 17.3493 17.3493 17.3493 17.3493 17.3827 17.3827
17.5393 17.5393 17.5772 17.5772 17.5772 17.5772 17.5776 17.5776
17.7091 17.7091 17.7091 17.7091 17.8059 17.8059 17.8642 17.8642
17.9328 17.9328 18.0618 18.0618 18.0618 18.0618 18.2007 18.2007
18.8965 18.8965 18.9815 18.9815 19.6773 19.6773 19.6773 19.6773
21.1213 21.1213
k = 0.0000-0.5000-0.5000 ( 4260 PWs) bands (ev):
-70.8105 -70.8105 -70.8105 -70.8105 -70.7687 -70.7687 -70.7687 -70.7687
-70.7687 -70.7687 -70.7687 -70.7687 -70.7409 -70.7409 -70.7409 -70.7409
-36.4914 -36.4914 -36.4914 -36.4914 -36.4362 -36.4362 -36.4362 -36.4362
-36.4362 -36.4362 -36.4362 -36.4362 -36.3976 -36.3976 -36.3976 -36.3976
-36.2868 -36.2868 -36.2868 -36.2868 -36.2816 -36.2816 -36.2816 -36.2816
-36.2816 -36.2816 -36.2816 -36.2816 -36.2557 -36.2557 -36.2557 -36.2557
-36.1950 -36.1949 -36.1949 -36.1949 -36.1878 -36.1878 -36.1878 -36.1878
-36.1878 -36.1878 -36.1878 -36.1878 -36.1688 -36.1688 -36.1688 -36.1688
12.1847 12.1847 12.1847 12.1847 14.4298 14.4298 14.4298 14.4298
14.4950 14.4950 14.4950 14.4950 14.4950 14.4950 14.4950 14.4950
14.7836 14.7836 14.7836 14.7836 15.3590 15.3590 15.3590 15.3590
15.3590 15.3590 15.3590 15.3590 15.4697 15.4697 15.4697 15.4697
15.9144 15.9144 15.9144 15.9144 15.9144 15.9144 15.9144 15.9144
16.1219 16.1219 16.1219 16.1219 16.9031 16.9031 16.9031 16.9031
17.4626 17.4626 17.4626 17.4626 17.4665 17.4665 17.4665 17.4665
17.4841 17.4841 17.4841 17.4841 17.4841 17.4841 17.4841 17.4841
17.4954 17.4954 17.4954 17.4954 17.7701 17.7701 17.7701 17.7701
17.9369 17.9369 17.9369 17.9369 17.9369 17.9369 17.9369 17.9369
19.0385 19.0385 19.0385 19.0385 20.8498 20.8498 20.8499 20.8499
20.8499 20.8499
k = 0.2500 0.2500 0.2500 ( 4302 PWs) bands (ev):
-70.8278 -70.7991 -70.7991 -70.7991 -70.7870 -70.7870 -70.7870 -70.7747
-70.7707 -70.7649 -70.7649 -70.7649 -70.7513 -70.7513 -70.7513 -70.7254
-36.5639 -36.5639 -36.5639 -36.5395 -36.5395 -36.5395 -36.4945 -36.4738
-36.4738 -36.4738 -36.4406 -36.4406 -36.4177 -36.4177 -36.3530 -36.3530
-36.3530 -36.3087 -36.2968 -36.2913 -36.2913 -36.2913 -36.2755 -36.2677
-36.2677 -36.2677 -36.2673 -36.2673 -36.2629 -36.2629 -36.2629 -36.2579
-36.2579 -36.2579 -36.2576 -36.2576 -36.2576 -36.2427 -36.2427 -36.2427
-36.2248 -36.2248 -36.2248 -36.2235 -36.2235 -36.2235 -36.1032 -36.1032
10.8543 12.8841 12.8841 12.8841 13.7040 13.7040 13.7040 14.1615
14.1615 14.1615 14.2269 14.2269 14.5235 14.5235 14.5235 14.8215
15.0925 15.0925 15.0925 15.1590 15.1590 15.1590 15.2553 15.2553
15.2626 15.4639 15.4639 15.4639 15.5132 15.5132 15.7820 15.7820
15.7820 15.8470 15.8470 15.8470 16.0276 16.0276 16.0505 16.0505
16.0505 16.3587 16.3587 16.3587 16.4571 16.4571 16.4571 16.9642
16.9642 16.9642 17.0452 17.3895 17.3895 17.3895 17.4962 17.4962
17.4962 17.5224 17.5490 17.5490 17.5538 17.5538 17.5538 17.5855
17.5855 17.5906 17.5906 17.6836 17.6836 17.6836 17.7679 17.7679
17.7679 18.1692 18.1692 18.1692 18.4735 18.4735 18.4735 18.4894
18.4894 18.4894 18.6363 18.6363 19.3145 19.3145 19.3145 21.0885
21.0885 21.0885
k = 0.2500 0.2500-0.5000 ( 4296 PWs) bands (ev):
-70.8210 -70.8210 -70.7876 -70.7876 -70.7876 -70.7876 -70.7797 -70.7797
-70.7690 -70.7690 -70.7610 -70.7610 -70.7610 -70.7610 -70.7334 -70.7334
-36.5076 -36.5076 -36.4937 -36.4937 -36.4937 -36.4937 -36.4895 -36.4895
-36.4214 -36.4214 -36.4084 -36.4084 -36.4084 -36.4084 -36.3939 -36.3939
-36.3557 -36.3557 -36.3556 -36.3556 -36.3500 -36.3500 -36.3443 -36.3443
-36.2954 -36.2954 -36.2953 -36.2953 -36.2723 -36.2723 -36.2654 -36.2654
-36.2585 -36.2585 -36.2234 -36.2234 -36.2156 -36.2156 -36.1927 -36.1927
-36.1915 -36.1915 -36.1915 -36.1915 -36.1743 -36.1743 -36.1743 -36.1743
11.6957 11.6957 13.3973 13.3973 13.3973 13.3973 14.4129 14.4129
14.4257 14.4258 14.4557 14.4557 14.4557 14.4557 14.6189 14.6189
14.6385 14.6386 15.2408 15.2408 15.2451 15.2451 15.2451 15.2451
15.2966 15.2967 15.5208 15.5209 15.5209 15.5209 15.7822 15.7822
15.7839 15.7839 15.7839 15.7839 15.8206 15.8206 15.8399 15.8399
15.9508 15.9508 15.9508 15.9508 15.9554 15.9554 16.9762 16.9762
17.1826 17.1826 17.2779 17.2779 17.3540 17.3540 17.3540 17.3540
17.4302 17.4303 17.4752 17.4752 17.4752 17.4752 17.5520 17.5520
17.5661 17.5661 17.6254 17.6254 17.7962 17.7962 17.7962 17.7962
17.8614 17.8614 18.1739 18.1739 18.5316 18.5316 18.5316 18.5316
18.7122 18.7122 18.7760 18.7760 18.7760 18.7760 20.5082 20.5082
21.7119 21.7119
k = 0.2500-0.5000-0.5000 ( 4272 PWs) bands (ev):
-70.8007 -70.8007 -70.8007 -70.8007 -70.7859 -70.7859 -70.7859 -70.7859
-70.7647 -70.7647 -70.7647 -70.7647 -70.7408 -70.7408 -70.7408 -70.7408
-36.4722 -36.4722 -36.4722 -36.4722 -36.4685 -36.4685 -36.4685 -36.4685
-36.4254 -36.4254 -36.4254 -36.4254 -36.3779 -36.3779 -36.3779 -36.3779
-36.3379 -36.3379 -36.3379 -36.3379 -36.3239 -36.3239 -36.3239 -36.3239
-36.3191 -36.3191 -36.3191 -36.3191 -36.2570 -36.2570 -36.2570 -36.2570
-36.2496 -36.2496 -36.2496 -36.2496 -36.1948 -36.1948 -36.1948 -36.1948
-36.1771 -36.1771 -36.1771 -36.1771 -36.0905 -36.0905 -36.0905 -36.0905
12.4760 12.4761 12.4761 12.4761 14.0038 14.0038 14.0038 14.0038
14.6616 14.6616 14.6616 14.6616 14.7107 14.7107 14.7107 14.7107
14.9157 14.9157 14.9157 14.9157 15.1239 15.1239 15.1239 15.1239
15.3494 15.3494 15.3494 15.3494 15.5286 15.5287 15.5287 15.5287
15.6256 15.6256 15.6256 15.6256 15.6680 15.6680 15.6680 15.6680
15.8462 15.8462 15.8462 15.8462 16.2612 16.2612 16.2612 16.2612
17.5368 17.5368 17.5368 17.5368 17.5616 17.5616 17.5616 17.5616
17.6159 17.6160 17.6160 17.6160 17.6246 17.6246 17.6246 17.6246
17.6736 17.6736 17.6736 17.6736 17.8124 17.8124 17.8124 17.8124
18.0782 18.0782 18.0782 18.0782 18.2144 18.2144 18.2144 18.2144
18.7671 18.7671 18.7671 18.7671 19.5700 19.5700 19.5700 19.5700
22.8189 22.8189
k =-0.5000-0.5000-0.5000 ( 4272 PWs) bands (ev):
-70.7961 -70.7960 -70.7960 -70.7960 -70.7960 -70.7960 -70.7960 -70.7960
-70.7501 -70.7501 -70.7501 -70.7501 -70.7501 -70.7501 -70.7501 -70.7501
-36.3785 -36.3785 -36.3785 -36.3784 -36.3784 -36.3784 -36.3784 -36.3784
-36.3780 -36.3780 -36.3780 -36.3780 -36.3780 -36.3780 -36.3780 -36.3780
-36.3780 -36.3780 -36.3780 -36.3780 -36.3780 -36.3780 -36.3780 -36.3780
-36.3360 -36.3360 -36.3360 -36.3360 -36.3360 -36.3360 -36.3360 -36.3360
-36.1936 -36.1936 -36.1936 -36.1936 -36.1936 -36.1936 -36.1936 -36.1936
-36.1936 -36.1936 -36.1936 -36.1936 -36.1936 -36.1936 -36.1936 -36.1936
13.1998 13.1998 13.1998 13.1998 13.1998 13.1998 13.1998 13.1998
15.0387 15.0387 15.0387 15.0387 15.0387 15.0387 15.0387 15.0387
15.0387 15.0387 15.0387 15.0387 15.0387 15.0387 15.0387 15.0387
15.3366 15.3366 15.3366 15.3366 15.3366 15.3366 15.3366 15.3366
15.5287 15.5287 15.5287 15.5288 15.5288 15.5288 15.5288 15.5288
15.5288 15.5288 15.5288 15.5288 15.5288 15.5288 15.5288 15.5288
17.5683 17.5683 17.5683 17.5683 17.5683 17.5683 17.5683 17.5683
17.5683 17.5683 17.5683 17.5683 17.5683 17.5683 17.5683 17.5683
18.1676 18.1676 18.1676 18.1676 18.1676 18.1676 18.1676 18.1676
18.1676 18.1676 18.1676 18.1676 18.1676 18.1676 18.1676 18.1676
18.8349 18.8349 18.8349 18.8349 18.8349 18.8349 18.8349 18.8349
25.4048 25.4048
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 4337 PWs) bands (ev):
-68.2386 -68.1966 -68.1966 -68.1966 -68.1966 -68.1966 -68.1965 -68.1850
-68.1850 -68.1849 -68.1849 -68.1849 -68.1849 -68.1847 -68.1847 -68.1284
-34.0990 -34.0990 -34.0990 -34.0990 -34.0990 -34.0990 -34.0155 -34.0155
-34.0155 -34.0155 -34.0155 -34.0154 -33.9389 -33.9389 -33.9389 -33.8845
-33.8845 -33.8845 -33.8845 -33.8845 -33.8845 -33.7713 -33.7713 -33.7713
-33.7712 -33.7712 -33.7712 -33.7712 -33.7712 -33.7712 -33.7712 -33.7712
-33.7712 -33.7249 -33.7249 -33.7249 -33.7249 -33.7249 -33.7248 -33.6009
-33.6009 -33.6009 -33.6008 -33.6008 -33.6008 -33.3422 -33.3422 -33.3422
10.0238 14.2236 14.2236 14.2236 14.2236 14.2236 14.2237 14.8838
14.8838 14.8838 14.8838 14.8838 14.8838 15.5767 15.5767 16.5802
16.5802 16.5802 16.5802 16.5802 16.5802 16.6321 16.6321 16.6321
16.6321 16.6321 16.6321 17.9810 17.9810 17.9810 17.9810 17.9810
17.9810 18.3370 18.3370 18.3370 18.3371 18.3371 18.3371 18.3371
18.3371 18.3371 18.3371 18.3371 18.3371 18.5013 18.5013 18.5013
18.7586 18.7586 18.7586 18.7586 18.7586 18.7586 19.3224 19.3224
19.3224 19.3224 19.3224 19.3225 20.2871 20.2871 20.2871 20.2871
20.2871 20.2871 20.3797 20.3797 20.3797 20.3797 20.6202 20.6202
20.6202 20.6202 20.6202 20.6202 20.8001 20.8001 20.8001 20.8001
20.8001 20.8001 20.8012 20.8012 20.8012 21.1743 21.1743 21.1743
21.1744 21.1744
k = 0.0000 0.0000 0.2500 ( 4252 PWs) bands (ev):
-68.2525 -68.2025 -68.1875 -68.1875 -68.1875 -68.1875 -68.1838 -68.1838
-68.1838 -68.1837 -68.1832 -68.1832 -68.1714 -68.1714 -68.1612 -68.1232
-34.0693 -34.0693 -34.0111 -34.0111 -34.0111 -34.0111 -33.9201 -33.9201
-33.9201 -33.9201 -33.8717 -33.8682 -33.8682 -33.8418 -33.8418 -33.7905
-33.7905 -33.7873 -33.7716 -33.7388 -33.7388 -33.7198 -33.7175 -33.7175
-33.7175 -33.7174 -33.7126 -33.7126 -33.7125 -33.7125 -33.7125 -33.7125
-33.6970 -33.6970 -33.6910 -33.6910 -33.6910 -33.6910 -33.6455 -33.6455
-33.6455 -33.6455 -33.6357 -33.6357 -33.4882 -33.4882 -33.4881 -33.4881
10.3253 12.7004 14.3998 14.3998 14.3998 14.3998 14.8876 14.8876
14.8876 14.8876 15.1151 15.1151 15.3768 15.7906 15.8446 16.4164
16.4164 16.7517 16.7517 16.7673 16.7673 16.7926 16.7927 16.7927
16.7927 17.0721 17.1938 17.1938 17.6487 17.6488 17.6488 17.6488
17.9104 17.9104 18.0652 18.0652 18.0652 18.0652 18.1735 18.1735
18.1735 18.1735 18.2386 18.2386 18.2893 18.2893 18.4988 18.9629
18.9629 18.9629 18.9629 19.1820 19.1820 19.3039 19.4734 19.9063
20.0512 20.0512 20.0512 20.0513 20.3077 20.3077 20.3077 20.3078
20.3113 20.3114 20.3870 20.3870 20.4644 20.4644 20.4668 20.4668
20.6317 20.6422 20.7114 20.7641 20.7641 20.7681 20.7681 20.7681
20.7681 21.0567 21.0567 21.0567 21.0567 21.0996 21.0997 21.0997
21.0997 21.1249
k = 0.0000 0.0000-0.5000 ( 4292 PWs) bands (ev):
-68.2346 -68.2346 -68.1893 -68.1893 -68.1892 -68.1892 -68.1892 -68.1892
-68.1892 -68.1892 -68.1794 -68.1794 -68.1794 -68.1794 -68.1394 -68.1394
-33.9755 -33.9755 -33.9755 -33.9755 -33.9755 -33.9755 -33.9755 -33.9755
-33.9485 -33.9485 -33.9485 -33.9485 -33.8890 -33.8889 -33.8255 -33.8255
-33.8255 -33.8255 -33.8123 -33.8123 -33.8123 -33.8122 -33.7438 -33.7438
-33.7438 -33.7438 -33.7438 -33.7438 -33.7438 -33.7437 -33.7375 -33.7375
-33.7347 -33.7347 -33.7347 -33.7347 -33.7347 -33.7347 -33.7347 -33.7347
-33.6450 -33.6450 -33.6449 -33.6449 -33.5211 -33.5211 -33.5211 -33.5211
11.2629 11.2629 14.6682 14.6682 14.6682 14.6682 14.6682 14.6682
14.6682 14.6682 15.6839 15.6839 15.6839 15.6839 15.7143 15.7143
16.3202 16.3202 16.6634 16.6634 16.6634 16.6634 17.2524 17.2524
17.2525 17.2525 17.2525 17.2525 17.2525 17.2525 17.5662 17.5662
17.5662 17.5662 17.5662 17.5662 17.5662 17.5662 17.5875 17.5875
17.5875 17.5875 17.9744 17.9744 17.9744 17.9744 18.7989 18.7990
19.5538 19.5538 19.5538 19.5538 19.5538 19.5538 19.5538 19.5538
19.9857 19.9857 19.9857 19.9857 20.0359 20.0359 20.2809 20.2809
20.2809 20.2809 20.4566 20.4566 20.5479 20.5479 20.5479 20.5480
20.7218 20.7218 20.7219 20.7219 20.7219 20.7219 20.7219 20.7219
20.8980 20.8980 20.9654 20.9654 20.9654 20.9654 20.9654 20.9654
20.9654 20.9654
k = 0.0000 0.2500 0.2500 ( 4258 PWs) bands (ev):
-68.2478 -68.2131 -68.2131 -68.1921 -68.1865 -68.1865 -68.1848 -68.1848
-68.1848 -68.1847 -68.1752 -68.1752 -68.1750 -68.1579 -68.1579 -68.1238
-34.0336 -34.0089 -34.0088 -34.0088 -34.0088 -33.9842 -33.9289 -33.9289
-33.9045 -33.9045 -33.8851 -33.8851 -33.8684 -33.8394 -33.8394 -33.7978
-33.7916 -33.7916 -33.7481 -33.7481 -33.7481 -33.7481 -33.7332 -33.7297
-33.7176 -33.7176 -33.7156 -33.7155 -33.7109 -33.7109 -33.6943 -33.6921
-33.6921 -33.6870 -33.6773 -33.6773 -33.6773 -33.6773 -33.6733 -33.6733
-33.6685 -33.6635 -33.6635 -33.6179 -33.6179 -33.5596 -33.5524 -33.5225
10.6420 12.9062 12.9062 14.2781 14.5607 14.5607 15.0982 15.0982
15.0982 15.0982 15.3213 15.5449 15.5449 15.9445 16.0323 16.4028
16.4028 16.7439 16.7439 16.7843 16.7844 16.7844 16.7844 16.8642
16.8761 16.8761 17.0005 17.0005 17.2203 17.3856 17.3856 17.6270
17.7366 17.7366 17.8747 17.8747 17.8763 17.8763 17.8766 17.8766
17.8766 17.8766 17.9318 17.9396 18.1749 18.4349 18.7546 18.7546
19.1953 19.1953 19.2214 19.2214 19.3678 19.3679 19.4232 19.4232
19.7730 20.1889 20.1889 20.1889 20.1889 20.2985 20.3219 20.3380
20.3778 20.3778 20.4050 20.4442 20.4443 20.4486 20.4486 20.4486
20.4486 20.4767 20.4767 20.5778 20.5842 20.6755 20.6755 20.8252
20.8934 20.8934 21.1396 21.1590 21.1590 21.2315 21.8928 21.8928
21.8928 21.8929
k = 0.0000 0.2500-0.5000 ( 4276 PWs) bands (ev):
-68.2328 -68.2328 -68.2022 -68.2022 -68.1885 -68.1885 -68.1885 -68.1884
-68.1800 -68.1800 -68.1800 -68.1800 -68.1682 -68.1682 -68.1411 -68.1411
-33.9972 -33.9972 -33.9972 -33.9972 -33.9670 -33.9670 -33.9488 -33.9488
-33.9488 -33.9488 -33.9130 -33.9130 -33.8532 -33.8532 -33.7989 -33.7988
-33.7878 -33.7878 -33.7859 -33.7859 -33.7780 -33.7780 -33.7780 -33.7779
-33.7621 -33.7621 -33.7400 -33.7400 -33.7389 -33.7389 -33.7389 -33.7388
-33.7261 -33.7261 -33.7261 -33.7261 -33.6671 -33.6671 -33.6670 -33.6670
-33.6362 -33.6362 -33.6243 -33.6242 -33.5819 -33.5819 -33.5460 -33.5459
11.5499 11.5499 13.5357 13.5357 14.8817 14.8817 14.8817 14.8817
15.6499 15.6499 15.7218 15.7218 15.7218 15.7218 15.9194 15.9194
16.3491 16.3492 16.7939 16.7939 16.7939 16.7939 17.0384 17.0384
17.0932 17.0932 17.0932 17.0932 17.2052 17.2052 17.3165 17.3165
17.3165 17.3165 17.4476 17.4476 17.4476 17.4476 17.7745 17.7745
17.8068 17.8068 17.8082 17.8082 18.0122 18.0122 18.9786 18.9786
19.1469 19.1469 19.3740 19.3740 19.6742 19.6742 19.6771 19.6771
19.6771 19.6771 20.0042 20.0043 20.0113 20.0113 20.1927 20.1927
20.1927 20.1927 20.2056 20.2056 20.4538 20.4538 20.4538 20.4538
20.5011 20.5011 20.5011 20.5011 20.6601 20.6601 20.7020 20.7020
20.9895 20.9895 21.0882 21.0882 21.5119 21.5119 21.5119 21.5119
22.5445 22.5445
k = 0.0000-0.5000-0.5000 ( 4260 PWs) bands (ev):
-68.2262 -68.2262 -68.2262 -68.2262 -68.1800 -68.1800 -68.1800 -68.1800
-68.1800 -68.1800 -68.1800 -68.1799 -68.1501 -68.1501 -68.1500 -68.1500
-33.9764 -33.9764 -33.9764 -33.9764 -33.9211 -33.9211 -33.9211 -33.9211
-33.9210 -33.9210 -33.9210 -33.9210 -33.8705 -33.8705 -33.8705 -33.8705
-33.7575 -33.7575 -33.7575 -33.7575 -33.7488 -33.7487 -33.7487 -33.7487
-33.7487 -33.7487 -33.7487 -33.7487 -33.7220 -33.7220 -33.7219 -33.7219
-33.6523 -33.6523 -33.6523 -33.6522 -33.6436 -33.6436 -33.6436 -33.6436
-33.6436 -33.6435 -33.6435 -33.6435 -33.6186 -33.6186 -33.6186 -33.6186
12.3551 12.3551 12.3551 12.3551 15.4254 15.4254 15.4254 15.4254
15.4254 15.4254 15.4254 15.4254 16.0993 16.0993 16.0993 16.0993
16.4739 16.4739 16.4739 16.4739 16.9451 16.9451 16.9451 16.9451
16.9451 16.9451 16.9451 16.9451 17.2065 17.2065 17.2065 17.2065
17.2993 17.2993 17.2993 17.2993 17.2993 17.2993 17.2993 17.2994
17.8072 17.8072 17.8072 17.8072 18.6566 18.6566 18.6566 18.6566
19.4101 19.4101 19.4101 19.4101 19.4159 19.4159 19.4159 19.4159
19.9679 19.9679 19.9679 19.9679 19.9679 19.9679 19.9679 19.9680
20.3154 20.3154 20.3155 20.3155 20.3494 20.3494 20.3494 20.3494
20.5632 20.5632 20.5632 20.5632 20.5632 20.5632 20.5633 20.5633
21.1611 21.1611 21.1611 21.1611 22.4871 22.4872 22.4872 22.4872
22.4872 22.4872
k = 0.2500 0.2500 0.2500 ( 4302 PWs) bands (ev):
-68.2447 -68.2132 -68.2132 -68.2132 -68.1986 -68.1986 -68.1985 -68.1850
-68.1798 -68.1753 -68.1753 -68.1752 -68.1618 -68.1618 -68.1617 -68.1343
-34.0483 -34.0483 -34.0483 -34.0274 -34.0274 -34.0274 -33.9746 -33.9557
-33.9557 -33.9557 -33.9180 -33.9180 -33.8972 -33.8972 -33.8275 -33.8275
-33.8275 -33.7793 -33.7582 -33.7568 -33.7568 -33.7568 -33.7345 -33.7344
-33.7344 -33.7333 -33.7313 -33.7313 -33.7295 -33.7295 -33.7295 -33.7198
-33.7198 -33.7198 -33.7117 -33.7117 -33.7117 -33.7027 -33.7027 -33.7027
-33.6828 -33.6828 -33.6828 -33.6770 -33.6770 -33.6770 -33.5550 -33.5550
10.9484 13.1279 13.1279 13.1279 14.4952 14.4952 14.4952 15.4916
15.4916 15.4916 15.7014 15.7014 15.7014 16.0122 16.0122 16.0243
16.2344 16.7281 16.7281 16.8031 16.8031 16.8031 16.8645 16.8645
16.9709 16.9709 16.9709 17.0948 17.0948 17.0949 17.5265 17.5265
17.5265 17.5273 17.5273 17.5273 17.5356 17.5356 17.5357 17.5705
17.5705 17.5705 17.8436 17.8436 18.1165 18.1165 18.1165 18.9240
19.3405 19.3990 19.3990 19.3990 19.4745 19.4746 19.4746 19.8555
19.8555 19.8555 19.9483 19.9483 19.9483 20.2397 20.2397 20.2397
20.2436 20.2436 20.2471 20.2471 20.2471 20.3216 20.3216 20.3551
20.3551 20.5623 20.5623 20.5623 20.6841 20.6841 20.6894 20.6894
20.6894 20.7905 20.7906 20.7906 21.1601 21.1601 21.1601 22.6467
22.6467 22.6467
k = 0.2500 0.2500-0.5000 ( 4296 PWs) bands (ev):
-68.2363 -68.2363 -68.2011 -68.2011 -68.2010 -68.2010 -68.1908 -68.1908
-68.1782 -68.1781 -68.1708 -68.1708 -68.1707 -68.1707 -68.1427 -68.1426
-33.9905 -33.9905 -33.9799 -33.9799 -33.9799 -33.9799 -33.9728 -33.9728
-33.9034 -33.9034 -33.8885 -33.8885 -33.8885 -33.8885 -33.8660 -33.8660
-33.8204 -33.8204 -33.8175 -33.8175 -33.8126 -33.8126 -33.8126 -33.8126
-33.7660 -33.7659 -33.7659 -33.7659 -33.7354 -33.7353 -33.7253 -33.7253
-33.7219 -33.7219 -33.6750 -33.6750 -33.6734 -33.6734 -33.6497 -33.6497
-33.6496 -33.6496 -33.6478 -33.6478 -33.6302 -33.6302 -33.6302 -33.6302
11.8204 11.8204 13.7820 13.7820 13.7820 13.7820 15.2155 15.2155
15.7710 15.7710 15.7710 15.7710 15.9992 15.9992 16.0567 16.0567
16.4473 16.4473 16.8150 16.8150 16.8377 16.8377 16.9395 16.9395
16.9395 16.9395 17.0374 17.0374 17.1938 17.1938 17.1939 17.1939
17.2142 17.2142 17.4622 17.4622 17.4622 17.4622 17.4878 17.4878
17.4878 17.4878 17.5692 17.5692 17.7296 17.7296 18.6994 18.6994
19.1882 19.1882 19.5375 19.5375 19.5375 19.5375 19.8266 19.8266
19.9303 19.9303 19.9947 19.9947 19.9947 19.9948 20.1294 20.1294
20.2363 20.2363 20.3248 20.3248 20.3935 20.3935 20.4279 20.4279
20.5180 20.5180 20.5180 20.5180 20.6631 20.6631 20.6631 20.6631
20.7606 20.7606 20.7606 20.7606 20.7881 20.7881 22.1632 22.1632
23.1320 23.1320
k = 0.2500-0.5000-0.5000 ( 4272 PWs) bands (ev):
-68.2157 -68.2157 -68.2157 -68.2157 -68.1983 -68.1983 -68.1983 -68.1982
-68.1739 -68.1739 -68.1739 -68.1739 -68.1506 -68.1506 -68.1506 -68.1506
-33.9557 -33.9557 -33.9557 -33.9557 -33.9503 -33.9503 -33.9503 -33.9503
-33.9100 -33.9099 -33.9099 -33.9099 -33.8529 -33.8529 -33.8529 -33.8529
-33.8116 -33.8116 -33.8115 -33.8115 -33.7936 -33.7936 -33.7936 -33.7936
-33.7787 -33.7787 -33.7787 -33.7787 -33.7194 -33.7194 -33.7194 -33.7194
-33.7102 -33.7102 -33.7101 -33.7101 -33.6507 -33.6506 -33.6506 -33.6506
-33.6349 -33.6349 -33.6349 -33.6349 -33.5425 -33.5425 -33.5424 -33.5424
12.6449 12.6449 12.6449 12.6449 14.4513 14.4513 14.4513 14.4513
16.0628 16.0628 16.0628 16.0628 16.3235 16.3235 16.3235 16.3235
16.5837 16.5837 16.5837 16.5837 16.7679 16.7679 16.7679 16.7679
16.9700 16.9700 16.9700 16.9700 17.0476 17.0476 17.0476 17.0476
17.1744 17.1744 17.1745 17.1745 17.3813 17.3813 17.3814 17.3814
17.5633 17.5633 17.5633 17.5633 17.9294 17.9294 17.9294 17.9294
19.8190 19.8190 19.8190 19.8190 19.8394 19.8394 19.8394 19.8394
20.0989 20.0989 20.0989 20.0989 20.1932 20.1932 20.1932 20.1933
20.3229 20.3229 20.3229 20.3229 20.3860 20.3860 20.3860 20.3860
20.4169 20.4169 20.4169 20.4169 20.4173 20.4173 20.4173 20.4173
20.8598 20.8598 20.8599 20.8599 21.3902 21.3902 21.3902 21.3902
24.1278 24.1278
k =-0.5000-0.5000-0.5000 ( 4272 PWs) bands (ev):
-68.2098 -68.2098 -68.2098 -68.2098 -68.2098 -68.2098 -68.2097 -68.2097
-68.1597 -68.1597 -68.1597 -68.1597 -68.1597 -68.1597 -68.1597 -68.1596
-33.8590 -33.8590 -33.8590 -33.8590 -33.8589 -33.8589 -33.8589 -33.8589
-33.8589 -33.8589 -33.8589 -33.8589 -33.8589 -33.8589 -33.8589 -33.8589
-33.8571 -33.8571 -33.8571 -33.8571 -33.8571 -33.8570 -33.8570 -33.8570
-33.7928 -33.7928 -33.7928 -33.7928 -33.7928 -33.7928 -33.7928 -33.7928
-33.6493 -33.6493 -33.6493 -33.6493 -33.6492 -33.6492 -33.6492 -33.6492
-33.6492 -33.6492 -33.6492 -33.6492 -33.6492 -33.6492 -33.6492 -33.6492
13.4090 13.4090 13.4090 13.4090 13.4090 13.4090 13.4090 13.4090
16.6985 16.6985 16.6985 16.6985 16.6985 16.6985 16.6985 16.6985
16.6985 16.6985 16.6985 16.6985 16.6985 16.6985 16.6985 16.6985
16.8805 16.8805 16.8805 16.8805 16.8805 16.8805 16.8805 16.8805
17.1973 17.1973 17.1973 17.1973 17.1973 17.1973 17.1973 17.1973
17.1973 17.1973 17.1973 17.1973 17.1973 17.1974 17.1974 17.1974
20.3024 20.3024 20.3024 20.3024 20.3024 20.3024 20.3024 20.3024
20.3024 20.3024 20.3024 20.3024 20.3024 20.3024 20.3024 20.3024
20.3032 20.3032 20.3032 20.3032 20.3032 20.3032 20.3032 20.3032
20.3032 20.3032 20.3032 20.3032 20.3032 20.3032 20.3032 20.3032
20.7293 20.7293 20.7293 20.7293 20.7293 20.7293 20.7293 20.7293
26.4816 26.4816
the Fermi energy is 18.7165 ev
! total energy = -5257.07709919 Ry
total all-electron energy = -40717.821628 Ry
estimated scf accuracy < 3.8E-10 Ry
smearing contrib. (-TS) = -0.00438070 Ry
internal energy E=F+TS = -5257.07271849 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -1725.93173135 Ry
hartree contribution = 1021.50312743 Ry
xc contribution = -442.58287436 Ry
ewald contribution = -2787.30543095 Ry
one-center paw contrib. = -1322.75580926 Ry
total magnetization = 34.12 Bohr mag/cell
absolute magnetization = 36.08 Bohr mag/cell
convergence has been achieved in 28 iterations
negative rho (up, down): 0.000E+00 1.296E-02
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00000069 -0.00000069 -0.00000069
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = -0.00000069 -0.00000069 0.00000069
atom 5 type 1 force = 0.00000000 0.00000000 0.00000000
atom 6 type 1 force = -0.00000069 0.00000069 -0.00000069
atom 7 type 1 force = 0.00000000 0.00000000 0.00000000
atom 8 type 1 force = -0.00000069 0.00000069 0.00000069
atom 9 type 1 force = 0.00000000 0.00000000 0.00000000
atom 10 type 1 force = 0.00000069 -0.00000069 -0.00000069
atom 11 type 1 force = 0.00000000 0.00000000 0.00000000
atom 12 type 1 force = 0.00000069 -0.00000069 0.00000069
atom 13 type 1 force = 0.00000000 0.00000000 0.00000000
atom 14 type 1 force = 0.00000069 0.00000069 -0.00000069
atom 15 type 1 force = 0.00000000 0.00000000 0.00000000
atom 16 type 1 force = 0.00000069 0.00000069 0.00000069
Total force = 0.000003 Total SCF correction = 0.000018
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
negative rho (up, down): 0.000E+00 1.296E-02
total stress (Ry/bohr**3) (kbar) P= -7197.31
-0.04892631 0.00000000 0.00000000 -7197.31 0.00 0.00
0.00000000 -0.04892631 0.00000000 0.00 -7197.31 0.00
0.00000000 0.00000000 -0.04892631 0.00 0.00 -7197.31
Writing all to output data dir ./tmp/fe16_mag_paw.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.79s CPU 0.91s WALL ( 1 calls)
electrons : 40.80s CPU 40.97s WALL ( 1 calls)
forces : 0.29s CPU 0.30s WALL ( 1 calls)
stress : 0.51s CPU 0.52s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.29s CPU 0.33s WALL ( 1 calls)
potinit : 0.29s CPU 0.36s WALL ( 1 calls)
hinit0 : 0.13s CPU 0.14s WALL ( 1 calls)
Called by electrons:
c_bands : 27.67s CPU 26.79s WALL ( 28 calls)
sum_band : 3.73s CPU 3.99s WALL ( 28 calls)
v_of_rho : 3.23s CPU 3.48s WALL ( 29 calls)
newd : 0.45s CPU 0.48s WALL ( 29 calls)
PAW_pot : 5.24s CPU 5.78s WALL ( 29 calls)
mix_rho : 0.27s CPU 0.28s WALL ( 28 calls)
Called by c_bands:
init_us_2 : 0.49s CPU 0.50s WALL ( 118 calls)
cegterg : 24.45s CPU 23.53s WALL ( 56 calls)
Called by *egterg:
cdiaghg : 5.85s CPU 3.58s WALL ( 270 calls)
h_psi : 10.79s CPU 11.74s WALL ( 272 calls)
s_psi : 1.71s CPU 1.76s WALL ( 272 calls)
g_psi : 0.10s CPU 0.10s WALL ( 214 calls)
Called by h_psi:
h_psi:calbec : 1.48s CPU 1.57s WALL ( 272 calls)
vloc_psi : 7.51s CPU 8.22s WALL ( 272 calls)
add_vuspsi : 1.60s CPU 1.64s WALL ( 272 calls)
General routines
calbec : 2.15s CPU 2.27s WALL ( 332 calls)
fft : 1.07s CPU 1.26s WALL ( 763 calls)
ffts : 0.04s CPU 0.05s WALL ( 114 calls)
interpolate : 0.12s CPU 0.13s WALL ( 58 calls)
Parallel routines
PWSCF : 42.57s CPU 42.93s WALL
This run was terminated on: 5:52:48 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
GaAs USPP 64 — 벤치마크 6종
입력 파일 gaas64_us.in
&control calculation='scf', prefix='gaas64_us', outdir='./tmp', pseudo_dir='../pseudo' tprnfor=.true., tstress=.true. / &system ibrav=0, nat=64, ntyp=2 ecutwfc=30, ecutrho=240 / &electrons conv_thr=1d-9 / ATOMIC_SPECIES Ga 69.72 Ga.pbe-dn-rrkjus_psl.1.0.0.UPF As 74.92 As.pbe-n-rrkjus_psl.1.0.0.UPF CELL_PARAMETERS angstrom 11.30000000 0.00000000 0.00000000 0.00000000 11.30000000 0.00000000 0.00000000 0.00000000 11.30000000 ATOMIC_POSITIONS crystal Ga 0.01000000 0.01000000 0.00000000 Ga 0.00000000 0.25000000 0.25000000 Ga 0.25000000 0.00000000 0.25000000 Ga 0.25000000 0.25000000 0.00000000 As 0.12500000 0.12500000 0.12500000 As 0.12500000 0.37500000 0.37500000 As 0.37500000 0.12500000 0.37500000 As 0.37500000 0.37500000 0.12500000 Ga 0.00000000 0.00000000 0.50000000 Ga 0.00000000 0.25000000 0.75000000 Ga 0.25000000 0.00000000 0.75000000 Ga 0.25000000 0.25000000 0.50000000 As 0.12500000 0.12500000 0.62500000 As 0.12500000 0.37500000 0.87500000 As 0.37500000 0.12500000 0.87500000 As 0.37500000 0.37500000 0.62500000 Ga 0.00000000 0.50000000 0.00000000 Ga 0.00000000 0.75000000 0.25000000 Ga 0.25000000 0.50000000 0.25000000 Ga 0.25000000 0.75000000 0.00000000 As 0.12500000 0.62500000 0.12500000 As 0.12500000 0.87500000 0.37500000 As 0.37500000 0.62500000 0.37500000 As 0.37500000 0.87500000 0.12500000 Ga 0.00000000 0.50000000 0.50000000 Ga 0.00000000 0.75000000 0.75000000 Ga 0.25000000 0.50000000 0.75000000 Ga 0.25000000 0.75000000 0.50000000 As 0.12500000 0.62500000 0.62500000 As 0.12500000 0.87500000 0.87500000 As 0.37500000 0.62500000 0.87500000 As 0.37500000 0.87500000 0.62500000 Ga 0.50000000 0.00000000 0.00000000 Ga 0.50000000 0.25000000 0.25000000 Ga 0.75000000 0.00000000 0.25000000 Ga 0.75000000 0.25000000 0.00000000 As 0.62500000 0.12500000 0.12500000 As 0.62500000 0.37500000 0.37500000 As 0.87500000 0.12500000 0.37500000 As 0.87500000 0.37500000 0.12500000 Ga 0.50000000 0.00000000 0.50000000 Ga 0.50000000 0.25000000 0.75000000 Ga 0.75000000 0.00000000 0.75000000 Ga 0.75000000 0.25000000 0.50000000 As 0.62500000 0.12500000 0.62500000 As 0.62500000 0.37500000 0.87500000 As 0.87500000 0.12500000 0.87500000 As 0.87500000 0.37500000 0.62500000 Ga 0.50000000 0.50000000 0.00000000 Ga 0.50000000 0.75000000 0.25000000 Ga 0.75000000 0.50000000 0.25000000 Ga 0.75000000 0.75000000 0.00000000 As 0.62500000 0.62500000 0.12500000 As 0.62500000 0.87500000 0.37500000 As 0.87500000 0.62500000 0.37500000 As 0.87500000 0.87500000 0.12500000 Ga 0.50000000 0.50000000 0.50000000 Ga 0.50000000 0.75000000 0.75000000 Ga 0.75000000 0.50000000 0.75000000 Ga 0.75000000 0.75000000 0.50000000 As 0.62500000 0.62500000 0.62500000 As 0.62500000 0.87500000 0.87500000 As 0.87500000 0.62500000 0.87500000 As 0.87500000 0.87500000 0.62500000 K_POINTS automatic 2 2 2 0 0 0
원본 QE 7.6 출력 — E = -5979.38855588 Ry · SCF 20회 · 163.5 s · |F|max 0.048294
Program PWSCF v.7.6 starts on 20Oct2026 at 5:16:15
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
160909 MiB available memory on the printing compute node when the environment starts
Reading input from gaas64_us.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Ga.pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 435 218 60 30586 10832 1554
Max 437 219 61 30589 10835 1557
Sum 8717 4373 1201 611749 216679 31103
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 21.3539 a.u.
unit-cell volume = 9737.1516 (a.u.)^3
number of atoms/cell = 64
number of atomic types = 2
number of electrons = 576.00
number of Kohn-Sham states= 288
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 21.353905 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Ga read from file:
/home/mino/fq/pseudo/Ga.pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9cc9bf2b33d6ffd9c9d593f361873374
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1205 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for As read from file:
/home/mino/fq/pseudo/As.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: a7fa1d537a299f86291c2633801e0b69
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1209 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ga 13.00 69.72000 Ga( 1.00)
As 5.00 74.92000 As( 1.00)
2 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Ga tau( 1) = ( 0.0100000 0.0100000 0.0000000 )
2 Ga tau( 2) = ( 0.0000000 0.2500000 0.2500000 )
3 Ga tau( 3) = ( 0.2500000 0.0000000 0.2500000 )
4 Ga tau( 4) = ( 0.2500000 0.2500000 0.0000000 )
5 As tau( 5) = ( 0.1250000 0.1250000 0.1250000 )
6 As tau( 6) = ( 0.1250000 0.3750000 0.3750000 )
7 As tau( 7) = ( 0.3750000 0.1250000 0.3750000 )
8 As tau( 8) = ( 0.3750000 0.3750000 0.1250000 )
9 Ga tau( 9) = ( 0.0000000 0.0000000 0.5000000 )
10 Ga tau( 10) = ( 0.0000000 0.2500000 0.7500000 )
11 Ga tau( 11) = ( 0.2500000 0.0000000 0.7500000 )
12 Ga tau( 12) = ( 0.2500000 0.2500000 0.5000000 )
13 As tau( 13) = ( 0.1250000 0.1250000 0.6250000 )
14 As tau( 14) = ( 0.1250000 0.3750000 0.8750000 )
15 As tau( 15) = ( 0.3750000 0.1250000 0.8750000 )
16 As tau( 16) = ( 0.3750000 0.3750000 0.6250000 )
17 Ga tau( 17) = ( 0.0000000 0.5000000 0.0000000 )
18 Ga tau( 18) = ( 0.0000000 0.7500000 0.2500000 )
19 Ga tau( 19) = ( 0.2500000 0.5000000 0.2500000 )
20 Ga tau( 20) = ( 0.2500000 0.7500000 0.0000000 )
21 As tau( 21) = ( 0.1250000 0.6250000 0.1250000 )
22 As tau( 22) = ( 0.1250000 0.8750000 0.3750000 )
23 As tau( 23) = ( 0.3750000 0.6250000 0.3750000 )
24 As tau( 24) = ( 0.3750000 0.8750000 0.1250000 )
25 Ga tau( 25) = ( 0.0000000 0.5000000 0.5000000 )
26 Ga tau( 26) = ( 0.0000000 0.7500000 0.7500000 )
27 Ga tau( 27) = ( 0.2500000 0.5000000 0.7500000 )
28 Ga tau( 28) = ( 0.2500000 0.7500000 0.5000000 )
29 As tau( 29) = ( 0.1250000 0.6250000 0.6250000 )
30 As tau( 30) = ( 0.1250000 0.8750000 0.8750000 )
31 As tau( 31) = ( 0.3750000 0.6250000 0.8750000 )
32 As tau( 32) = ( 0.3750000 0.8750000 0.6250000 )
33 Ga tau( 33) = ( 0.5000000 0.0000000 0.0000000 )
34 Ga tau( 34) = ( 0.5000000 0.2500000 0.2500000 )
35 Ga tau( 35) = ( 0.7500000 0.0000000 0.2500000 )
36 Ga tau( 36) = ( 0.7500000 0.2500000 0.0000000 )
37 As tau( 37) = ( 0.6250000 0.1250000 0.1250000 )
38 As tau( 38) = ( 0.6250000 0.3750000 0.3750000 )
39 As tau( 39) = ( 0.8750000 0.1250000 0.3750000 )
40 As tau( 40) = ( 0.8750000 0.3750000 0.1250000 )
41 Ga tau( 41) = ( 0.5000000 0.0000000 0.5000000 )
42 Ga tau( 42) = ( 0.5000000 0.2500000 0.7500000 )
43 Ga tau( 43) = ( 0.7500000 0.0000000 0.7500000 )
44 Ga tau( 44) = ( 0.7500000 0.2500000 0.5000000 )
45 As tau( 45) = ( 0.6250000 0.1250000 0.6250000 )
46 As tau( 46) = ( 0.6250000 0.3750000 0.8750000 )
47 As tau( 47) = ( 0.8750000 0.1250000 0.8750000 )
48 As tau( 48) = ( 0.8750000 0.3750000 0.6250000 )
49 Ga tau( 49) = ( 0.5000000 0.5000000 0.0000000 )
50 Ga tau( 50) = ( 0.5000000 0.7500000 0.2500000 )
51 Ga tau( 51) = ( 0.7500000 0.5000000 0.2500000 )
52 Ga tau( 52) = ( 0.7500000 0.7500000 0.0000000 )
53 As tau( 53) = ( 0.6250000 0.6250000 0.1250000 )
54 As tau( 54) = ( 0.6250000 0.8750000 0.3750000 )
55 As tau( 55) = ( 0.8750000 0.6250000 0.3750000 )
56 As tau( 56) = ( 0.8750000 0.8750000 0.1250000 )
57 Ga tau( 57) = ( 0.5000000 0.5000000 0.5000000 )
58 Ga tau( 58) = ( 0.5000000 0.7500000 0.7500000 )
59 Ga tau( 59) = ( 0.7500000 0.5000000 0.7500000 )
60 Ga tau( 60) = ( 0.7500000 0.7500000 0.5000000 )
61 As tau( 61) = ( 0.6250000 0.6250000 0.6250000 )
62 As tau( 62) = ( 0.6250000 0.8750000 0.8750000 )
63 As tau( 63) = ( 0.8750000 0.6250000 0.8750000 )
64 As tau( 64) = ( 0.8750000 0.8750000 0.6250000 )
number of k points= 6
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000
k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.5000000
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.5000000
k( 6) = ( -0.5000000 0.5000000 0.0000000), wk = 0.2500000
Dense grid: 611749 G-vectors FFT dimensions: ( 108, 108, 108)
Smooth grid: 216679 G-vectors FFT dimensions: ( 75, 75, 75)
Estimated max dynamical RAM per process > 127.36 MB
Estimated total dynamical RAM > 4.83 GB
Initial potential from superposition of free atoms
starting charge 575.8979, renormalised to 576.0000
Starting wfcs are 416 randomized atomic wfcs
total cpu time spent up to now is 3.2 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.36E-04, avg # of iterations = 4.0
total cpu time spent up to now is 15.9 secs
total energy = -5979.08720698 Ry
estimated scf accuracy < 1.39868161 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.43E-04, avg # of iterations = 3.5
total cpu time spent up to now is 22.7 secs
total energy = -5979.35434699 Ry
estimated scf accuracy < 0.16463035 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.86E-05, avg # of iterations = 3.7
total cpu time spent up to now is 29.7 secs
total energy = -5979.37572517 Ry
estimated scf accuracy < 0.02232161 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.88E-06, avg # of iterations = 6.2
total cpu time spent up to now is 39.2 secs
total energy = -5979.36956077 Ry
estimated scf accuracy < 0.11909796 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.88E-06, avg # of iterations = 5.3
total cpu time spent up to now is 47.1 secs
total energy = -5979.38834635 Ry
estimated scf accuracy < 0.00287935 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.00E-07, avg # of iterations = 2.7
total cpu time spent up to now is 53.2 secs
total energy = -5979.38834402 Ry
estimated scf accuracy < 0.00087872 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.53E-07, avg # of iterations = 4.3
total cpu time spent up to now is 60.5 secs
total energy = -5979.38854688 Ry
estimated scf accuracy < 0.00003584 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.22E-09, avg # of iterations = 6.7
total cpu time spent up to now is 72.1 secs
total energy = -5979.38855779 Ry
estimated scf accuracy < 0.00014724 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.22E-09, avg # of iterations = 3.2
total cpu time spent up to now is 78.4 secs
total energy = -5979.38855603 Ry
estimated scf accuracy < 0.00005338 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.22E-09, avg # of iterations = 2.0
total cpu time spent up to now is 84.1 secs
total energy = -5979.38855089 Ry
estimated scf accuracy < 0.00001917 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.33E-09, avg # of iterations = 5.2
total cpu time spent up to now is 91.2 secs
total energy = -5979.38855570 Ry
estimated scf accuracy < 0.00000106 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.84E-10, avg # of iterations = 4.7
total cpu time spent up to now is 100.1 secs
total energy = -5979.38855589 Ry
estimated scf accuracy < 0.00000107 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.84E-10, avg # of iterations = 2.0
total cpu time spent up to now is 105.6 secs
total energy = -5979.38855583 Ry
estimated scf accuracy < 0.00000045 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.78E-11, avg # of iterations = 5.5
total cpu time spent up to now is 112.6 secs
total energy = -5979.38855586 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 15 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.48E-12, avg # of iterations = 5.2
total cpu time spent up to now is 120.6 secs
total energy = -5979.38855588 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 16 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.79E-12, avg # of iterations = 2.0
total cpu time spent up to now is 126.2 secs
total energy = -5979.38855588 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 17 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.00E-12, avg # of iterations = 5.5
total cpu time spent up to now is 133.4 secs
total energy = -5979.38855588 Ry
estimated scf accuracy < 1.0E-09 Ry
iteration # 18 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-13, avg # of iterations = 4.5
total cpu time spent up to now is 141.9 secs
total energy = -5979.38855588 Ry
estimated scf accuracy < 2.7E-09 Ry
iteration # 19 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-13, avg # of iterations = 2.2
total cpu time spent up to now is 147.7 secs
total energy = -5979.38855588 Ry
estimated scf accuracy < 1.2E-09 Ry
iteration # 20 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-13, avg # of iterations = 4.5
total cpu time spent up to now is 154.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 27081 PWs) bands (ev):
-8.2223 -8.1751 -8.1741 -8.1657 -8.1645 -8.1610 -8.1598 -8.1579
-8.1567 -8.1496 -8.1490 -8.1466 -8.1437 -8.1414 -8.1404 -8.1379
-8.1377 -8.1370 -8.1369 -8.1354 -8.1341 -8.1326 -8.1317 -8.1307
-8.1284 -8.1250 -8.1235 -8.1229 -8.1212 -8.1188 -8.1054 -8.0821
-8.0738 -8.0668 -8.0613 -8.0604 -8.0577 -8.0569 -8.0546 -8.0528
-8.0520 -8.0492 -8.0486 -8.0467 -8.0441 -8.0429 -8.0416 -8.0413
-8.0412 -8.0397 -8.0396 -8.0394 -8.0394 -8.0392 -8.0385 -8.0379
-8.0379 -8.0371 -8.0370 -8.0364 -8.0362 -8.0359 -8.0356 -8.0351
-8.0340 -8.0337 -8.0332 -8.0330 -8.0328 -8.0325 -8.0323 -8.0304
-8.0302 -8.0296 -8.0284 -8.0275 -8.0271 -8.0259 -8.0256 -8.0253
-8.0246 -8.0239 -8.0214 -8.0201 -8.0201 -8.0181 -8.0175 -8.0161
-8.0148 -8.0138 -8.0125 -8.0125 -8.0109 -8.0103 -8.0085 -8.0082
-8.0073 -8.0058 -8.0055 -8.0040 -8.0031 -8.0011 -8.0008 -7.9993
-7.9981 -7.9974 -7.9968 -7.9955 -7.9937 -7.9935 -7.9907 -7.9902
-7.9896 -7.9891 -7.9881 -7.9880 -7.9859 -7.9842 -7.9840 -7.9834
-7.9834 -7.9826 -7.9822 -7.9815 -7.9813 -7.9812 -7.9807 -7.9797
-7.9795 -7.9793 -7.9791 -7.9787 -7.9786 -7.9785 -7.9780 -7.9761
-7.9759 -7.9757 -7.9750 -7.9748 -7.9744 -7.9742 -7.9741 -7.9734
-7.9731 -7.9721 -7.9719 -7.9690 -7.9684 -7.9684 -7.9668 -7.9656
-7.9628 -7.9616 -7.9554 -7.9546 -7.9439 -7.9422 -7.9389 -7.9383
-6.0151 -5.1177 -5.0744 -5.0741 -5.0739 -5.0737 -5.0461 -4.4322
-4.3485 -4.3481 -4.3457 -4.3456 -4.3443 -4.3441 -4.3431 -4.3429
-4.3409 -4.3391 -4.2905 -4.2289 -4.2123 -4.2120 -4.1757 -3.4801
-3.4571 -3.4474 -3.4136 -3.3939 -3.3915 -3.3911 -3.3893 -3.3483
-0.0911 -0.0852 -0.0830 0.0381 0.0752 0.0791 0.0856 0.0860
0.0879 0.0929 0.0974 0.1014 0.1323 1.0602 1.1028 1.1063
1.1090 1.1166 1.1173 1.1174 1.1187 1.1263 1.1281 1.1307
1.1707 2.7009 2.7297 2.7303 2.7318 2.7326 2.7478 3.2266
3.2377 3.2556 3.2588 3.2712 3.2721 3.3622 3.3665 3.3684
3.3762 3.3779 3.3824 3.3910 3.3924 3.3941 3.4042 3.4044
3.4051 3.4066 3.4094 3.4101 3.4306 3.4406 3.4532 4.0593
4.0681 4.0716 4.0734 4.0762 4.0881 5.0742 5.1110 5.1155
5.1267 5.1290 5.1293 5.1299 5.1304 5.1319 5.1407 5.1455
5.1726 5.5550 5.5958 5.6049 5.6076 5.6142 5.6165 5.6167
5.6196 5.6267 5.6268 5.6353 5.6492 5.6807 5.6907 5.6940
5.6945 5.7056 5.7081 5.7156 5.7721 6.9753 6.9906 7.0076
k = 0.0000 0.0000-0.5000 ( 27102 PWs) bands (ev):
-8.2220 -8.1700 -8.1687 -8.1678 -8.1652 -8.1603 -8.1599 -8.1564
-8.1546 -8.1532 -8.1518 -8.1504 -8.1492 -8.1476 -8.1433 -8.1416
-8.1397 -8.1379 -8.1370 -8.1361 -8.1356 -8.1316 -8.1296 -8.1289
-8.1276 -8.1256 -8.1214 -8.1208 -8.1203 -8.1087 -8.0944 -8.0816
-8.0730 -8.0724 -8.0620 -8.0613 -8.0585 -8.0583 -8.0553 -8.0537
-8.0529 -8.0501 -8.0480 -8.0474 -8.0447 -8.0441 -8.0438 -8.0425
-8.0411 -8.0408 -8.0403 -8.0400 -8.0398 -8.0396 -8.0392 -8.0385
-8.0380 -8.0377 -8.0376 -8.0367 -8.0366 -8.0360 -8.0359 -8.0350
-8.0347 -8.0337 -8.0334 -8.0330 -8.0328 -8.0309 -8.0303 -8.0283
-8.0276 -8.0271 -8.0270 -8.0262 -8.0257 -8.0255 -8.0247 -8.0244
-8.0215 -8.0215 -8.0206 -8.0189 -8.0184 -8.0174 -8.0173 -8.0171
-8.0170 -8.0157 -8.0148 -8.0143 -8.0121 -8.0117 -8.0091 -8.0085
-8.0078 -8.0056 -8.0054 -8.0040 -8.0019 -8.0016 -8.0015 -7.9990
-7.9978 -7.9976 -7.9963 -7.9951 -7.9946 -7.9940 -7.9917 -7.9912
-7.9909 -7.9891 -7.9870 -7.9870 -7.9857 -7.9848 -7.9846 -7.9843
-7.9842 -7.9836 -7.9832 -7.9825 -7.9820 -7.9810 -7.9808 -7.9799
-7.9790 -7.9785 -7.9782 -7.9782 -7.9777 -7.9775 -7.9773 -7.9773
-7.9769 -7.9766 -7.9756 -7.9755 -7.9752 -7.9745 -7.9735 -7.9727
-7.9721 -7.9715 -7.9711 -7.9690 -7.9690 -7.9685 -7.9667 -7.9659
-7.9629 -7.9616 -7.9553 -7.9546 -7.9438 -7.9423 -7.9390 -7.9384
-5.7715 -5.7676 -4.9372 -4.8808 -4.8806 -4.8754 -4.8749 -4.8701
-4.8693 -4.8315 -4.3343 -4.2859 -4.2817 -4.2813 -4.2813 -4.2808
-4.2776 -4.2419 -4.0922 -4.0919 -3.7515 -3.7105 -3.7092 -3.7054
-3.7044 -3.7014 -3.7002 -3.6593 -3.4251 -3.4246 -3.4246 -3.4107
-0.0043 -0.0030 -0.0017 -0.0009 0.3133 0.3596 0.3630 0.3664
0.3743 0.3754 0.3801 0.3965 0.4792 0.4985 0.5081 0.5084
0.5090 0.5097 0.5173 0.5569 0.8593 0.8609 2.0807 2.1057
2.1108 2.1108 2.1186 2.1200 2.1236 2.1443 2.9224 2.9426
2.9478 2.9494 2.9559 2.9593 2.9619 2.9773 3.6273 3.6275
3.6325 3.6331 3.6862 3.6895 3.6896 3.6940 4.3218 4.3386
4.3451 4.3453 4.3660 4.3829 4.3867 4.3878 4.3981 4.4051
4.4060 4.4084 4.4301 4.4518 4.4594 4.4608 4.4644 4.4660
4.4690 4.4701 4.4728 4.4749 4.4755 4.4806 4.4848 4.4888
4.4965 4.5471 4.8736 4.8800 5.4956 5.5292 5.5365 5.5392
5.5484 5.5498 5.5558 5.5755 5.6342 5.6549 5.6554 5.6556
5.6559 5.6570 5.6839 5.6936 6.2441 6.2444 6.2461 6.2516
k = 0.0000-0.5000-0.5000 ( 27092 PWs) bands (ev):
-8.2219 -8.1667 -8.1653 -8.1649 -8.1619 -8.1597 -8.1582 -8.1577
-8.1572 -8.1560 -8.1542 -8.1521 -8.1501 -8.1481 -8.1476 -8.1459
-8.1444 -8.1434 -8.1401 -8.1399 -8.1336 -8.1314 -8.1309 -8.1290
-8.1276 -8.1256 -8.1234 -8.1143 -8.1028 -8.0977 -8.0927 -8.0874
-8.0760 -8.0701 -8.0636 -8.0610 -8.0582 -8.0572 -8.0569 -8.0541
-8.0532 -8.0504 -8.0498 -8.0487 -8.0474 -8.0461 -8.0441 -8.0423
-8.0418 -8.0415 -8.0407 -8.0406 -8.0401 -8.0392 -8.0386 -8.0378
-8.0377 -8.0372 -8.0365 -8.0359 -8.0358 -8.0352 -8.0350 -8.0344
-8.0338 -8.0328 -8.0313 -8.0306 -8.0301 -8.0288 -8.0279 -8.0278
-8.0271 -8.0270 -8.0262 -8.0256 -8.0253 -8.0247 -8.0240 -8.0232
-8.0224 -8.0217 -8.0209 -8.0205 -8.0194 -8.0189 -8.0181 -8.0180
-8.0171 -8.0163 -8.0153 -8.0152 -8.0146 -8.0130 -8.0119 -8.0111
-8.0066 -8.0052 -8.0046 -8.0040 -8.0025 -8.0017 -8.0004 -8.0001
-7.9980 -7.9978 -7.9971 -7.9955 -7.9951 -7.9925 -7.9920 -7.9905
-7.9901 -7.9888 -7.9881 -7.9877 -7.9872 -7.9864 -7.9854 -7.9850
-7.9846 -7.9837 -7.9830 -7.9820 -7.9816 -7.9811 -7.9808 -7.9803
-7.9801 -7.9791 -7.9789 -7.9779 -7.9777 -7.9776 -7.9770 -7.9769
-7.9763 -7.9755 -7.9751 -7.9750 -7.9741 -7.9736 -7.9731 -7.9724
-7.9719 -7.9715 -7.9714 -7.9692 -7.9688 -7.9683 -7.9658 -7.9651
-7.9632 -7.9619 -7.9552 -7.9545 -7.9437 -7.9421 -7.9389 -7.9383
-5.5561 -5.5352 -5.5294 -5.5168 -4.7641 -4.7106 -4.7090 -4.7056
-4.7050 -4.7014 -4.7002 -4.6626 -4.0447 -3.9797 -3.9776 -3.9768
-3.9723 -3.9706 -3.9695 -3.9495 -3.8890 -3.8667 -3.8646 -3.8620
-3.8605 -3.8583 -3.8566 -3.7993 -3.5053 -3.4910 -3.4875 -3.4611
0.0775 0.0910 0.0982 0.1028 0.1964 0.2327 0.2378 0.2394
0.2428 0.2456 0.2480 0.2822 0.6724 0.7029 0.7068 0.7086
0.7098 0.7128 0.7153 0.7451 1.3450 1.3639 1.3738 1.3790
1.3804 1.3860 1.3943 1.4172 2.8797 2.8898 2.8913 2.9006
3.5125 3.5338 3.5402 3.5518 3.5530 3.5600 3.5653 3.5728
3.6724 3.6926 3.6991 3.7041 3.7051 3.7168 3.7191 3.7238
3.7262 3.7316 3.7429 3.7620 4.2734 4.2828 4.2909 4.2975
4.3009 4.3071 4.3154 4.3238 4.4982 4.5106 4.5199 4.5327
4.8337 4.8442 4.8549 4.8597 4.8634 4.8671 4.8772 4.8866
5.0366 5.0453 5.0545 5.0563 5.0632 5.0651 5.0775 5.0905
5.3460 5.3717 5.3860 5.3881 5.3886 5.3902 5.4040 5.4342
5.4806 5.4834 5.4964 5.5152 6.6341 6.6541 6.6624 6.6885
k =-0.5000-0.5000-0.5000 ( 27016 PWs) bands (ev):
-8.2218 -8.1642 -8.1633 -8.1628 -8.1603 -8.1582 -8.1565 -8.1565
-8.1561 -8.1555 -8.1533 -8.1521 -8.1506 -8.1499 -8.1484 -8.1472
-8.1465 -8.1459 -8.1447 -8.1446 -8.1436 -8.1407 -8.1395 -8.1280
-8.1123 -8.1117 -8.1086 -8.1074 -8.1047 -8.1028 -8.0969 -8.0931
-8.0770 -8.0706 -8.0642 -8.0600 -8.0588 -8.0582 -8.0559 -8.0555
-8.0546 -8.0516 -8.0508 -8.0487 -8.0486 -8.0476 -8.0456 -8.0446
-8.0436 -8.0430 -8.0418 -8.0405 -8.0390 -8.0376 -8.0366 -8.0363
-8.0354 -8.0351 -8.0351 -8.0349 -8.0341 -8.0324 -8.0317 -8.0309
-8.0300 -8.0298 -8.0295 -8.0289 -8.0284 -8.0281 -8.0274 -8.0267
-8.0266 -8.0264 -8.0258 -8.0255 -8.0252 -8.0250 -8.0248 -8.0247
-8.0241 -8.0234 -8.0227 -8.0223 -8.0222 -8.0211 -8.0200 -8.0196
-8.0191 -8.0181 -8.0160 -8.0157 -8.0149 -8.0134 -8.0132 -8.0125
-8.0063 -8.0051 -8.0039 -8.0035 -8.0024 -8.0017 -8.0009 -7.9992
-7.9974 -7.9972 -7.9954 -7.9940 -7.9938 -7.9934 -7.9913 -7.9898
-7.9892 -7.9886 -7.9882 -7.9882 -7.9875 -7.9868 -7.9863 -7.9863
-7.9852 -7.9852 -7.9846 -7.9845 -7.9833 -7.9831 -7.9813 -7.9809
-7.9790 -7.9784 -7.9780 -7.9774 -7.9772 -7.9770 -7.9761 -7.9753
-7.9752 -7.9746 -7.9745 -7.9742 -7.9734 -7.9732 -7.9719 -7.9717
-7.9715 -7.9713 -7.9704 -7.9682 -7.9681 -7.9673 -7.9657 -7.9648
-7.9625 -7.9612 -7.9549 -7.9540 -7.9435 -7.9419 -7.9384 -7.9378
-5.3669 -5.3180 -5.3120 -5.3119 -5.3118 -5.3112 -5.3056 -5.2709
-4.0749 -3.9327 -3.9297 -3.9278 -3.9277 -3.9268 -3.9249 -3.9229
-3.9224 -3.9215 -3.9196 -3.9196 -3.9186 -3.9185 -3.9162 -3.9157
-3.9152 -3.9137 -3.9118 -3.9113 -3.9112 -3.9083 -3.9051 -3.7724
0.3470 0.4330 0.4374 0.4550 0.4592 0.4637 0.4640 0.4668
0.4682 0.4684 0.4687 0.4690 0.4692 0.4693 0.4698 0.4702
0.4713 0.4739 0.4743 0.4788 0.4836 0.4984 0.5033 0.5795
2.6208 2.6434 2.6598 2.6609 2.6617 2.6618 2.6750 2.6909
3.4680 3.4740 3.5022 3.5262 3.5282 3.5305 3.5308 3.5348
3.5353 3.5367 3.5377 3.5378 3.5381 3.5383 3.5391 3.5408
3.5413 3.5451 3.5452 3.5489 3.5516 3.5719 3.5957 3.6125
4.6632 4.7087 4.7188 4.7274 4.7395 4.7421 4.7441 4.7451
4.7455 4.7456 4.7470 4.7474 4.7475 4.7486 4.7493 4.7493
4.7501 4.7507 4.7523 4.7546 4.7694 4.7742 4.7876 4.8375
6.1347 6.1959 6.1964 6.2019 6.2117 6.2134 6.2134 6.2137
6.2142 6.2147 6.2149 6.2171 6.2285 6.2315 6.2340 6.3092
k =-0.5000 0.0000 0.0000 ( 27102 PWs) bands (ev):
-8.2221 -8.1705 -8.1696 -8.1669 -8.1617 -8.1605 -8.1592 -8.1575
-8.1570 -8.1537 -8.1524 -8.1506 -8.1478 -8.1459 -8.1439 -8.1431
-8.1403 -8.1390 -8.1388 -8.1340 -8.1331 -8.1319 -8.1299 -8.1291
-8.1282 -8.1246 -8.1237 -8.1218 -8.1187 -8.1066 -8.0934 -8.0810
-8.0788 -8.0683 -8.0625 -8.0608 -8.0580 -8.0577 -8.0559 -8.0541
-8.0525 -8.0499 -8.0492 -8.0483 -8.0460 -8.0451 -8.0427 -8.0418
-8.0415 -8.0409 -8.0407 -8.0397 -8.0393 -8.0391 -8.0387 -8.0383
-8.0379 -8.0375 -8.0371 -8.0366 -8.0365 -8.0360 -8.0359 -8.0351
-8.0348 -8.0335 -8.0332 -8.0327 -8.0321 -8.0316 -8.0314 -8.0300
-8.0298 -8.0277 -8.0269 -8.0262 -8.0255 -8.0241 -8.0233 -8.0223
-8.0214 -8.0212 -8.0194 -8.0188 -8.0186 -8.0182 -8.0175 -8.0169
-8.0164 -8.0158 -8.0151 -8.0139 -8.0122 -8.0114 -8.0108 -8.0101
-8.0067 -8.0058 -8.0049 -8.0037 -8.0017 -8.0016 -8.0008 -8.0000
-7.9988 -7.9982 -7.9972 -7.9957 -7.9938 -7.9929 -7.9909 -7.9904
-7.9894 -7.9888 -7.9886 -7.9879 -7.9861 -7.9859 -7.9850 -7.9846
-7.9842 -7.9834 -7.9829 -7.9820 -7.9816 -7.9812 -7.9804 -7.9799
-7.9793 -7.9788 -7.9782 -7.9780 -7.9775 -7.9771 -7.9769 -7.9767
-7.9763 -7.9762 -7.9760 -7.9753 -7.9750 -7.9744 -7.9738 -7.9734
-7.9729 -7.9722 -7.9717 -7.9693 -7.9685 -7.9681 -7.9658 -7.9652
-7.9633 -7.9620 -7.9554 -7.9546 -7.9439 -7.9422 -7.9389 -7.9383
-5.7807 -5.7582 -4.9353 -4.8805 -4.8796 -4.8762 -4.8739 -4.8709
-4.8691 -4.8344 -4.3401 -4.2875 -4.2854 -4.2831 -4.2797 -4.2768
-4.2753 -4.2410 -4.1024 -4.0760 -3.7545 -3.7097 -3.7085 -3.7066
-3.7037 -3.7025 -3.6998 -3.6538 -3.4473 -3.4285 -3.4211 -3.3927
-0.0130 -0.0098 -0.0001 0.0082 0.3252 0.3557 0.3618 0.3680
0.3725 0.3768 0.3821 0.3916 0.4727 0.4953 0.5011 0.5077
0.5090 0.5158 0.5214 0.5650 0.8516 0.8704 2.0768 2.1040
2.1106 2.1138 2.1165 2.1205 2.1242 2.1437 2.9253 2.9301
2.9448 2.9503 2.9535 2.9581 2.9738 2.9767 3.6202 3.6315
3.6341 3.6426 3.6752 3.6833 3.6954 3.7043 4.3042 4.3324
4.3504 4.3545 4.3679 4.3730 4.3863 4.3957 4.3972 4.4031
4.4079 4.4140 4.4421 4.4442 4.4527 4.4641 4.4659 4.4670
4.4689 4.4698 4.4733 4.4739 4.4753 4.4756 4.4807 4.4935
4.5169 4.5395 4.8727 4.8795 5.5053 5.5308 5.5398 5.5425
5.5443 5.5464 5.5572 5.5729 5.6179 5.6423 5.6506 5.6534
5.6583 5.6610 5.6729 5.7171 6.2242 6.2356 6.2528 6.2751
k =-0.5000 0.5000 0.0000 ( 27092 PWs) bands (ev):
-8.2219 -8.1661 -8.1658 -8.1655 -8.1620 -8.1596 -8.1582 -8.1571
-8.1553 -8.1552 -8.1541 -8.1509 -8.1506 -8.1504 -8.1481 -8.1464
-8.1447 -8.1435 -8.1416 -8.1388 -8.1366 -8.1308 -8.1294 -8.1284
-8.1271 -8.1263 -8.1231 -8.1123 -8.1008 -8.0998 -8.0924 -8.0891
-8.0767 -8.0681 -8.0625 -8.0619 -8.0585 -8.0571 -8.0567 -8.0555
-8.0547 -8.0506 -8.0479 -8.0478 -8.0474 -8.0460 -8.0456 -8.0447
-8.0426 -8.0410 -8.0406 -8.0394 -8.0393 -8.0390 -8.0389 -8.0376
-8.0373 -8.0373 -8.0361 -8.0356 -8.0352 -8.0348 -8.0344 -8.0339
-8.0336 -8.0333 -8.0311 -8.0301 -8.0301 -8.0290 -8.0281 -8.0277
-8.0273 -8.0269 -8.0264 -8.0257 -8.0245 -8.0243 -8.0236 -8.0236
-8.0230 -8.0230 -8.0209 -8.0203 -8.0196 -8.0192 -8.0187 -8.0176
-8.0176 -8.0164 -8.0159 -8.0159 -8.0144 -8.0124 -8.0121 -8.0107
-8.0059 -8.0052 -8.0047 -8.0044 -8.0018 -8.0014 -8.0005 -7.9989
-7.9987 -7.9982 -7.9961 -7.9952 -7.9944 -7.9937 -7.9932 -7.9912
-7.9899 -7.9894 -7.9879 -7.9877 -7.9871 -7.9861 -7.9844 -7.9842
-7.9841 -7.9836 -7.9830 -7.9826 -7.9825 -7.9822 -7.9810 -7.9808
-7.9802 -7.9801 -7.9788 -7.9784 -7.9769 -7.9768 -7.9768 -7.9763
-7.9757 -7.9750 -7.9750 -7.9746 -7.9741 -7.9737 -7.9732 -7.9729
-7.9720 -7.9720 -7.9714 -7.9689 -7.9684 -7.9679 -7.9665 -7.9655
-7.9630 -7.9618 -7.9553 -7.9544 -7.9440 -7.9423 -7.9389 -7.9381
-5.5621 -5.5324 -5.5321 -5.5102 -4.7564 -4.7155 -4.7056 -4.7054
-4.7052 -4.7048 -4.6951 -4.6737 -4.0434 -3.9813 -3.9763 -3.9747
-3.9738 -3.9722 -3.9677 -3.9452 -3.8910 -3.8688 -3.8621 -3.8615
-3.8613 -3.8610 -3.8545 -3.7982 -3.5095 -3.4893 -3.4890 -3.4591
0.0697 0.0943 0.0954 0.1030 0.2051 0.2307 0.2319 0.2405
0.2415 0.2496 0.2500 0.2833 0.6812 0.7005 0.7077 0.7086
0.7104 0.7112 0.7175 0.7362 1.3357 1.3686 1.3796 1.3797
1.3798 1.3808 1.3904 1.4242 2.8845 2.8891 2.8906 2.8995
3.5291 3.5298 3.5416 3.5505 3.5540 3.5572 3.5648 3.5687
3.6681 3.6861 3.6993 3.7018 3.7117 3.7147 3.7219 3.7248
3.7260 3.7326 3.7352 3.7654 4.2800 4.2877 4.2921 4.2972
4.3006 4.3055 4.3097 4.3168 4.5014 4.5154 4.5189 4.5297
4.8188 4.8488 4.8557 4.8609 4.8632 4.8661 4.8742 4.8864
5.0310 5.0523 5.0591 5.0597 5.0598 5.0607 5.0672 5.0993
5.3693 5.3808 5.3880 5.3880 5.3881 5.3917 5.3969 5.4085
5.4754 5.4899 5.4903 5.5282 6.6517 6.6582 6.6632 6.6665
highest occupied level (ev): 7.0076
! total energy = -5979.38855588 Ry
estimated scf accuracy < 9.0E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -3803.63964250 Ry
hartree contribution = 2391.00434532 Ry
xc contribution = -1588.76784091 Ry
ewald contribution = -2977.98541779 Ry
convergence has been achieved in 20 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.04829399 -0.04829399 -0.01536839
atom 2 type 1 force = -0.00281747 0.00184834 0.00169316
atom 3 type 1 force = 0.00184834 -0.00281747 0.00169316
atom 4 type 1 force = 0.00255028 0.00255028 -0.00090374
atom 5 type 2 force = 0.02676924 0.02676924 0.02723513
atom 6 type 2 force = 0.00077682 -0.00061273 -0.00054948
atom 7 type 2 force = -0.00061273 0.00077682 -0.00054948
atom 8 type 2 force = -0.00034765 -0.00034765 0.00027424
atom 9 type 1 force = 0.00005591 0.00005591 0.00000757
atom 10 type 1 force = -0.00180540 0.00073496 -0.00072207
atom 11 type 1 force = 0.00073496 -0.00180540 -0.00072207
atom 12 type 1 force = -0.00012220 -0.00012220 0.00028598
atom 13 type 2 force = 0.00008771 0.00008771 0.00008448
atom 14 type 2 force = -0.00024964 -0.00031371 0.00011658
atom 15 type 2 force = -0.00031371 -0.00024964 0.00011658
atom 16 type 2 force = -0.00005254 -0.00005254 -0.00017194
atom 17 type 1 force = 0.00005533 0.00037060 0.00001713
atom 18 type 1 force = -0.00286600 0.00155373 -0.00153834
atom 19 type 1 force = 0.00007336 0.00031943 -0.00050498
atom 20 type 1 force = 0.00007545 0.00009408 -0.00000948
atom 21 type 2 force = 0.00018506 -0.00019152 0.00028894
atom 22 type 2 force = -0.00015581 -0.00006851 -0.00003068
atom 23 type 2 force = -0.00023124 -0.00021636 0.00000119
atom 24 type 2 force = -0.00022644 0.00019721 -0.00031816
atom 25 type 1 force = -0.00206941 0.00007764 -0.00002230
atom 26 type 1 force = -0.00186187 0.00061032 0.00046406
atom 27 type 1 force = 0.00040656 0.00005536 0.00018563
atom 28 type 1 force = 0.00060203 0.00056309 0.00000918
atom 29 type 2 force = 0.00047391 0.00020122 0.00026422
atom 30 type 2 force = 0.00091182 0.00288895 0.00117287
atom 31 type 2 force = -0.00004212 -0.00006864 0.00000739
atom 32 type 2 force = 0.00019822 0.00047100 -0.00024365
atom 33 type 1 force = 0.00037060 0.00005533 0.00001713
atom 34 type 1 force = 0.00031943 0.00007336 -0.00050498
atom 35 type 1 force = 0.00155373 -0.00286600 -0.00153834
atom 36 type 1 force = 0.00009408 0.00007545 -0.00000948
atom 37 type 2 force = -0.00019152 0.00018506 0.00028894
atom 38 type 2 force = -0.00021636 -0.00023124 0.00000119
atom 39 type 2 force = -0.00006851 -0.00015581 -0.00003068
atom 40 type 2 force = 0.00019721 -0.00022644 -0.00031816
atom 41 type 1 force = 0.00007764 -0.00206941 -0.00002230
atom 42 type 1 force = 0.00005536 0.00040656 0.00018563
atom 43 type 1 force = 0.00061032 -0.00186187 0.00046406
atom 44 type 1 force = 0.00056309 0.00060203 0.00000918
atom 45 type 2 force = 0.00020122 0.00047391 0.00026422
atom 46 type 2 force = -0.00006864 -0.00004212 0.00000739
atom 47 type 2 force = 0.00288895 0.00091182 0.00117287
atom 48 type 2 force = 0.00047100 0.00019822 -0.00024365
atom 49 type 1 force = 0.00008262 0.00008262 0.00006033
atom 50 type 1 force = 0.00038620 0.00007702 0.00050263
atom 51 type 1 force = 0.00007702 0.00038620 0.00050263
atom 52 type 1 force = 0.00190651 0.00190651 0.00117084
atom 53 type 2 force = -0.00044417 -0.00044417 -0.00037665
atom 54 type 2 force = -0.00067120 0.00081450 0.00062792
atom 55 type 2 force = 0.00081450 -0.00067120 0.00062792
atom 56 type 2 force = 0.01719231 0.01719231 -0.01429537
atom 57 type 1 force = 0.00020050 0.00020050 0.00000367
atom 58 type 1 force = 0.00003497 0.00036702 -0.00020797
atom 59 type 1 force = 0.00036702 0.00003497 -0.00020797
atom 60 type 1 force = -0.00011436 -0.00011436 -0.00032479
atom 61 type 2 force = -0.00004192 -0.00004192 0.00018188
atom 62 type 2 force = -0.00026652 -0.00019539 -0.00009429
atom 63 type 2 force = -0.00019539 -0.00026652 -0.00009429
atom 64 type 2 force = 0.00007757 0.00007757 -0.00008218
Total force = 0.089489 Total SCF correction = 0.000039
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 46.21
0.00031354 0.00000253 0.00000852 46.12 0.37 1.25
0.00000253 0.00031354 0.00000852 0.37 46.12 1.25
0.00000852 0.00000852 0.00031524 1.25 1.25 46.37
Writing all to output data dir ./tmp/gaas64_us.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 2.76s CPU 2.95s WALL ( 1 calls)
electrons : 145.99s CPU 150.98s WALL ( 1 calls)
forces : 1.70s CPU 1.80s WALL ( 1 calls)
stress : 6.75s CPU 6.94s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.33s CPU 2.46s WALL ( 1 calls)
potinit : 0.07s CPU 0.08s WALL ( 1 calls)
hinit0 : 0.05s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 128.11s CPU 131.73s WALL ( 21 calls)
sum_band : 14.35s CPU 15.23s WALL ( 21 calls)
v_of_rho : 1.26s CPU 1.32s WALL ( 21 calls)
newd : 2.03s CPU 2.46s WALL ( 21 calls)
mix_rho : 0.23s CPU 0.24s WALL ( 21 calls)
Called by c_bands:
init_us_2 : 3.99s CPU 4.07s WALL ( 135 calls)
cegterg : 119.17s CPU 122.70s WALL ( 63 calls)
Called by *egterg:
cdiaghg : 18.70s CPU 19.13s WALL ( 315 calls)
h_psi : 49.42s CPU 50.84s WALL ( 321 calls)
s_psi : 14.19s CPU 14.42s WALL ( 321 calls)
g_psi : 0.42s CPU 0.43s WALL ( 255 calls)
Called by h_psi:
h_psi:calbec : 12.85s CPU 13.35s WALL ( 321 calls)
vloc_psi : 22.34s CPU 22.70s WALL ( 321 calls)
add_vuspsi : 13.35s CPU 13.56s WALL ( 321 calls)
General routines
calbec : 20.86s CPU 21.67s WALL ( 435 calls)
fft : 0.44s CPU 0.51s WALL ( 297 calls)
ffts : 0.02s CPU 0.02s WALL ( 42 calls)
fftw : 22.87s CPU 23.24s WALL ( 115738 calls)
interpolate : 0.06s CPU 0.07s WALL ( 21 calls)
Parallel routines
PWSCF : 2m37.70s CPU 2m43.47s WALL
This run was terminated on: 5:18:58 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
최종 개선본 출력 — E = -5979.38855588 Ry · SCF 20회 · 137.7 s · |F|max 0.048294
Program PWSCF v.7.6 starts on 20Oct2026 at 4:37:46
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161281 MiB available memory on the printing compute node when the environment starts
Reading input from gaas64_us.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Ga.pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 435 218 60 30586 10832 1554
Max 437 219 61 30589 10835 1557
Sum 8717 4373 1201 611749 216679 31103
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 21.3539 a.u.
unit-cell volume = 9737.1516 (a.u.)^3
number of atoms/cell = 64
number of atomic types = 2
number of electrons = 576.00
number of Kohn-Sham states= 288
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 21.353905 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Ga read from file:
/home/mino/fq/pseudo/Ga.pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9cc9bf2b33d6ffd9c9d593f361873374
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1205 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for As read from file:
/home/mino/fq/pseudo/As.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: a7fa1d537a299f86291c2633801e0b69
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1209 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ga 13.00 69.72000 Ga( 1.00)
As 5.00 74.92000 As( 1.00)
2 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Ga tau( 1) = ( 0.0100000 0.0100000 0.0000000 )
2 Ga tau( 2) = ( 0.0000000 0.2500000 0.2500000 )
3 Ga tau( 3) = ( 0.2500000 0.0000000 0.2500000 )
4 Ga tau( 4) = ( 0.2500000 0.2500000 0.0000000 )
5 As tau( 5) = ( 0.1250000 0.1250000 0.1250000 )
6 As tau( 6) = ( 0.1250000 0.3750000 0.3750000 )
7 As tau( 7) = ( 0.3750000 0.1250000 0.3750000 )
8 As tau( 8) = ( 0.3750000 0.3750000 0.1250000 )
9 Ga tau( 9) = ( 0.0000000 0.0000000 0.5000000 )
10 Ga tau( 10) = ( 0.0000000 0.2500000 0.7500000 )
11 Ga tau( 11) = ( 0.2500000 0.0000000 0.7500000 )
12 Ga tau( 12) = ( 0.2500000 0.2500000 0.5000000 )
13 As tau( 13) = ( 0.1250000 0.1250000 0.6250000 )
14 As tau( 14) = ( 0.1250000 0.3750000 0.8750000 )
15 As tau( 15) = ( 0.3750000 0.1250000 0.8750000 )
16 As tau( 16) = ( 0.3750000 0.3750000 0.6250000 )
17 Ga tau( 17) = ( 0.0000000 0.5000000 0.0000000 )
18 Ga tau( 18) = ( 0.0000000 0.7500000 0.2500000 )
19 Ga tau( 19) = ( 0.2500000 0.5000000 0.2500000 )
20 Ga tau( 20) = ( 0.2500000 0.7500000 0.0000000 )
21 As tau( 21) = ( 0.1250000 0.6250000 0.1250000 )
22 As tau( 22) = ( 0.1250000 0.8750000 0.3750000 )
23 As tau( 23) = ( 0.3750000 0.6250000 0.3750000 )
24 As tau( 24) = ( 0.3750000 0.8750000 0.1250000 )
25 Ga tau( 25) = ( 0.0000000 0.5000000 0.5000000 )
26 Ga tau( 26) = ( 0.0000000 0.7500000 0.7500000 )
27 Ga tau( 27) = ( 0.2500000 0.5000000 0.7500000 )
28 Ga tau( 28) = ( 0.2500000 0.7500000 0.5000000 )
29 As tau( 29) = ( 0.1250000 0.6250000 0.6250000 )
30 As tau( 30) = ( 0.1250000 0.8750000 0.8750000 )
31 As tau( 31) = ( 0.3750000 0.6250000 0.8750000 )
32 As tau( 32) = ( 0.3750000 0.8750000 0.6250000 )
33 Ga tau( 33) = ( 0.5000000 0.0000000 0.0000000 )
34 Ga tau( 34) = ( 0.5000000 0.2500000 0.2500000 )
35 Ga tau( 35) = ( 0.7500000 0.0000000 0.2500000 )
36 Ga tau( 36) = ( 0.7500000 0.2500000 0.0000000 )
37 As tau( 37) = ( 0.6250000 0.1250000 0.1250000 )
38 As tau( 38) = ( 0.6250000 0.3750000 0.3750000 )
39 As tau( 39) = ( 0.8750000 0.1250000 0.3750000 )
40 As tau( 40) = ( 0.8750000 0.3750000 0.1250000 )
41 Ga tau( 41) = ( 0.5000000 0.0000000 0.5000000 )
42 Ga tau( 42) = ( 0.5000000 0.2500000 0.7500000 )
43 Ga tau( 43) = ( 0.7500000 0.0000000 0.7500000 )
44 Ga tau( 44) = ( 0.7500000 0.2500000 0.5000000 )
45 As tau( 45) = ( 0.6250000 0.1250000 0.6250000 )
46 As tau( 46) = ( 0.6250000 0.3750000 0.8750000 )
47 As tau( 47) = ( 0.8750000 0.1250000 0.8750000 )
48 As tau( 48) = ( 0.8750000 0.3750000 0.6250000 )
49 Ga tau( 49) = ( 0.5000000 0.5000000 0.0000000 )
50 Ga tau( 50) = ( 0.5000000 0.7500000 0.2500000 )
51 Ga tau( 51) = ( 0.7500000 0.5000000 0.2500000 )
52 Ga tau( 52) = ( 0.7500000 0.7500000 0.0000000 )
53 As tau( 53) = ( 0.6250000 0.6250000 0.1250000 )
54 As tau( 54) = ( 0.6250000 0.8750000 0.3750000 )
55 As tau( 55) = ( 0.8750000 0.6250000 0.3750000 )
56 As tau( 56) = ( 0.8750000 0.8750000 0.1250000 )
57 Ga tau( 57) = ( 0.5000000 0.5000000 0.5000000 )
58 Ga tau( 58) = ( 0.5000000 0.7500000 0.7500000 )
59 Ga tau( 59) = ( 0.7500000 0.5000000 0.7500000 )
60 Ga tau( 60) = ( 0.7500000 0.7500000 0.5000000 )
61 As tau( 61) = ( 0.6250000 0.6250000 0.6250000 )
62 As tau( 62) = ( 0.6250000 0.8750000 0.8750000 )
63 As tau( 63) = ( 0.8750000 0.6250000 0.8750000 )
64 As tau( 64) = ( 0.8750000 0.8750000 0.6250000 )
number of k points= 6
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000
k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.5000000
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.5000000
k( 6) = ( -0.5000000 0.5000000 0.0000000), wk = 0.2500000
Dense grid: 611749 G-vectors FFT dimensions: ( 108, 108, 108)
Smooth grid: 216679 G-vectors FFT dimensions: ( 75, 75, 75)
Estimated max dynamical RAM per process > 127.36 MB
Estimated total dynamical RAM > 4.83 GB
Initial potential from superposition of free atoms
starting charge 575.8979, renormalised to 576.0000
Starting wfcs are 416 randomized atomic wfcs
total cpu time spent up to now is 3.1 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.36E-04, avg # of iterations = 4.0
total cpu time spent up to now is 14.0 secs
total energy = -5979.08720698 Ry
estimated scf accuracy < 1.39868161 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.43E-04, avg # of iterations = 3.5
total cpu time spent up to now is 19.9 secs
total energy = -5979.35434699 Ry
estimated scf accuracy < 0.16463035 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.86E-05, avg # of iterations = 3.7
total cpu time spent up to now is 25.9 secs
total energy = -5979.37572517 Ry
estimated scf accuracy < 0.02232161 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.88E-06, avg # of iterations = 6.2
total cpu time spent up to now is 34.1 secs
total energy = -5979.36956077 Ry
estimated scf accuracy < 0.11909796 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.88E-06, avg # of iterations = 5.3
total cpu time spent up to now is 40.9 secs
total energy = -5979.38834635 Ry
estimated scf accuracy < 0.00287935 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.00E-07, avg # of iterations = 2.7
total cpu time spent up to now is 46.3 secs
total energy = -5979.38834402 Ry
estimated scf accuracy < 0.00087872 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.53E-07, avg # of iterations = 4.3
total cpu time spent up to now is 52.7 secs
total energy = -5979.38854688 Ry
estimated scf accuracy < 0.00003584 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.22E-09, avg # of iterations = 6.7
total cpu time spent up to now is 62.6 secs
total energy = -5979.38855779 Ry
estimated scf accuracy < 0.00014724 Ry
iteration # 9 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.22E-09, avg # of iterations = 3.2
total cpu time spent up to now is 68.1 secs
total energy = -5979.38855603 Ry
estimated scf accuracy < 0.00005338 Ry
iteration # 10 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.22E-09, avg # of iterations = 2.0
total cpu time spent up to now is 73.1 secs
total energy = -5979.38855089 Ry
estimated scf accuracy < 0.00001917 Ry
iteration # 11 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.33E-09, avg # of iterations = 5.2
total cpu time spent up to now is 79.3 secs
total energy = -5979.38855570 Ry
estimated scf accuracy < 0.00000106 Ry
iteration # 12 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.84E-10, avg # of iterations = 4.7
total cpu time spent up to now is 86.9 secs
total energy = -5979.38855589 Ry
estimated scf accuracy < 0.00000107 Ry
iteration # 13 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.84E-10, avg # of iterations = 2.0
total cpu time spent up to now is 91.8 secs
total energy = -5979.38855583 Ry
estimated scf accuracy < 0.00000045 Ry
iteration # 14 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.78E-11, avg # of iterations = 5.5
total cpu time spent up to now is 97.8 secs
total energy = -5979.38855586 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 15 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.48E-12, avg # of iterations = 5.2
total cpu time spent up to now is 104.7 secs
total energy = -5979.38855588 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 16 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.79E-12, avg # of iterations = 2.0
total cpu time spent up to now is 109.6 secs
total energy = -5979.38855588 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 17 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.00E-12, avg # of iterations = 5.5
total cpu time spent up to now is 115.9 secs
total energy = -5979.38855588 Ry
estimated scf accuracy < 1.0E-09 Ry
iteration # 18 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-13, avg # of iterations = 4.5
total cpu time spent up to now is 123.2 secs
total energy = -5979.38855588 Ry
estimated scf accuracy < 2.7E-09 Ry
iteration # 19 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-13, avg # of iterations = 2.2
total cpu time spent up to now is 128.3 secs
total energy = -5979.38855588 Ry
estimated scf accuracy < 1.2E-09 Ry
iteration # 20 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-13, avg # of iterations = 4.5
total cpu time spent up to now is 134.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 27081 PWs) bands (ev):
-8.2223 -8.1751 -8.1741 -8.1657 -8.1645 -8.1610 -8.1598 -8.1579
-8.1567 -8.1496 -8.1490 -8.1466 -8.1437 -8.1414 -8.1404 -8.1379
-8.1377 -8.1370 -8.1369 -8.1354 -8.1341 -8.1326 -8.1317 -8.1307
-8.1284 -8.1250 -8.1235 -8.1229 -8.1212 -8.1188 -8.1054 -8.0821
-8.0738 -8.0668 -8.0613 -8.0604 -8.0577 -8.0569 -8.0546 -8.0528
-8.0520 -8.0492 -8.0486 -8.0467 -8.0441 -8.0429 -8.0416 -8.0413
-8.0412 -8.0397 -8.0396 -8.0394 -8.0394 -8.0392 -8.0385 -8.0379
-8.0379 -8.0371 -8.0370 -8.0364 -8.0362 -8.0359 -8.0356 -8.0351
-8.0340 -8.0337 -8.0332 -8.0330 -8.0328 -8.0325 -8.0323 -8.0304
-8.0302 -8.0296 -8.0284 -8.0275 -8.0271 -8.0259 -8.0256 -8.0253
-8.0246 -8.0239 -8.0214 -8.0201 -8.0201 -8.0181 -8.0175 -8.0161
-8.0148 -8.0138 -8.0125 -8.0125 -8.0109 -8.0103 -8.0085 -8.0082
-8.0073 -8.0058 -8.0055 -8.0040 -8.0031 -8.0011 -8.0008 -7.9993
-7.9981 -7.9974 -7.9968 -7.9955 -7.9937 -7.9935 -7.9907 -7.9902
-7.9896 -7.9891 -7.9881 -7.9880 -7.9859 -7.9842 -7.9840 -7.9834
-7.9834 -7.9826 -7.9822 -7.9815 -7.9813 -7.9812 -7.9807 -7.9797
-7.9795 -7.9793 -7.9791 -7.9787 -7.9786 -7.9785 -7.9780 -7.9761
-7.9759 -7.9757 -7.9750 -7.9748 -7.9744 -7.9742 -7.9741 -7.9734
-7.9731 -7.9721 -7.9719 -7.9690 -7.9684 -7.9684 -7.9668 -7.9656
-7.9628 -7.9616 -7.9554 -7.9546 -7.9439 -7.9422 -7.9389 -7.9383
-6.0151 -5.1177 -5.0744 -5.0741 -5.0739 -5.0737 -5.0461 -4.4322
-4.3485 -4.3481 -4.3457 -4.3456 -4.3443 -4.3441 -4.3431 -4.3429
-4.3409 -4.3391 -4.2905 -4.2289 -4.2123 -4.2120 -4.1757 -3.4801
-3.4571 -3.4474 -3.4136 -3.3939 -3.3915 -3.3911 -3.3893 -3.3483
-0.0911 -0.0852 -0.0830 0.0381 0.0752 0.0791 0.0856 0.0860
0.0879 0.0929 0.0974 0.1014 0.1323 1.0602 1.1028 1.1063
1.1090 1.1166 1.1173 1.1174 1.1187 1.1263 1.1281 1.1307
1.1707 2.7009 2.7297 2.7303 2.7318 2.7326 2.7478 3.2266
3.2377 3.2556 3.2588 3.2712 3.2721 3.3622 3.3665 3.3684
3.3762 3.3779 3.3824 3.3910 3.3924 3.3941 3.4042 3.4044
3.4051 3.4066 3.4094 3.4101 3.4306 3.4406 3.4532 4.0593
4.0681 4.0716 4.0734 4.0762 4.0881 5.0742 5.1110 5.1155
5.1267 5.1290 5.1293 5.1299 5.1304 5.1319 5.1407 5.1455
5.1726 5.5550 5.5958 5.6049 5.6076 5.6142 5.6165 5.6167
5.6196 5.6267 5.6268 5.6353 5.6492 5.6807 5.6907 5.6940
5.6945 5.7056 5.7081 5.7156 5.7721 6.9753 6.9906 7.0076
k = 0.0000 0.0000-0.5000 ( 27102 PWs) bands (ev):
-8.2220 -8.1700 -8.1687 -8.1678 -8.1652 -8.1603 -8.1599 -8.1564
-8.1546 -8.1532 -8.1518 -8.1504 -8.1492 -8.1476 -8.1433 -8.1416
-8.1397 -8.1379 -8.1370 -8.1361 -8.1356 -8.1316 -8.1296 -8.1289
-8.1276 -8.1256 -8.1214 -8.1208 -8.1203 -8.1087 -8.0944 -8.0816
-8.0730 -8.0724 -8.0620 -8.0613 -8.0585 -8.0583 -8.0553 -8.0537
-8.0529 -8.0501 -8.0480 -8.0474 -8.0447 -8.0441 -8.0438 -8.0425
-8.0411 -8.0408 -8.0403 -8.0400 -8.0398 -8.0396 -8.0392 -8.0385
-8.0380 -8.0377 -8.0376 -8.0367 -8.0366 -8.0360 -8.0359 -8.0350
-8.0347 -8.0337 -8.0334 -8.0330 -8.0328 -8.0309 -8.0303 -8.0283
-8.0276 -8.0271 -8.0270 -8.0262 -8.0257 -8.0255 -8.0247 -8.0244
-8.0215 -8.0215 -8.0206 -8.0189 -8.0184 -8.0174 -8.0173 -8.0171
-8.0170 -8.0157 -8.0148 -8.0143 -8.0121 -8.0117 -8.0091 -8.0085
-8.0078 -8.0056 -8.0054 -8.0040 -8.0019 -8.0016 -8.0015 -7.9990
-7.9978 -7.9976 -7.9963 -7.9951 -7.9946 -7.9940 -7.9917 -7.9912
-7.9909 -7.9891 -7.9870 -7.9870 -7.9857 -7.9848 -7.9846 -7.9843
-7.9842 -7.9836 -7.9832 -7.9825 -7.9820 -7.9810 -7.9808 -7.9799
-7.9790 -7.9785 -7.9782 -7.9782 -7.9777 -7.9775 -7.9773 -7.9773
-7.9769 -7.9766 -7.9756 -7.9755 -7.9752 -7.9745 -7.9735 -7.9727
-7.9721 -7.9715 -7.9711 -7.9690 -7.9690 -7.9685 -7.9667 -7.9659
-7.9629 -7.9616 -7.9553 -7.9546 -7.9438 -7.9423 -7.9390 -7.9384
-5.7715 -5.7676 -4.9372 -4.8808 -4.8806 -4.8754 -4.8749 -4.8701
-4.8693 -4.8315 -4.3343 -4.2859 -4.2817 -4.2813 -4.2813 -4.2808
-4.2776 -4.2419 -4.0922 -4.0919 -3.7515 -3.7105 -3.7092 -3.7054
-3.7044 -3.7014 -3.7002 -3.6593 -3.4251 -3.4246 -3.4246 -3.4107
-0.0043 -0.0030 -0.0017 -0.0009 0.3133 0.3596 0.3630 0.3664
0.3743 0.3754 0.3801 0.3965 0.4792 0.4985 0.5081 0.5084
0.5090 0.5097 0.5173 0.5569 0.8593 0.8609 2.0807 2.1057
2.1108 2.1108 2.1186 2.1200 2.1236 2.1443 2.9224 2.9426
2.9478 2.9494 2.9559 2.9593 2.9619 2.9773 3.6273 3.6275
3.6325 3.6331 3.6862 3.6895 3.6896 3.6940 4.3218 4.3386
4.3451 4.3453 4.3660 4.3829 4.3867 4.3878 4.3981 4.4051
4.4060 4.4084 4.4301 4.4518 4.4594 4.4608 4.4644 4.4660
4.4690 4.4701 4.4728 4.4749 4.4755 4.4806 4.4848 4.4888
4.4965 4.5471 4.8736 4.8800 5.4956 5.5292 5.5365 5.5392
5.5484 5.5498 5.5558 5.5755 5.6342 5.6549 5.6554 5.6556
5.6559 5.6570 5.6839 5.6936 6.2441 6.2444 6.2461 6.2516
k = 0.0000-0.5000-0.5000 ( 27092 PWs) bands (ev):
-8.2219 -8.1667 -8.1653 -8.1649 -8.1619 -8.1597 -8.1582 -8.1577
-8.1572 -8.1560 -8.1542 -8.1521 -8.1501 -8.1481 -8.1476 -8.1459
-8.1444 -8.1434 -8.1401 -8.1399 -8.1336 -8.1314 -8.1309 -8.1290
-8.1276 -8.1256 -8.1234 -8.1143 -8.1028 -8.0977 -8.0927 -8.0874
-8.0760 -8.0701 -8.0636 -8.0610 -8.0582 -8.0572 -8.0569 -8.0541
-8.0532 -8.0504 -8.0498 -8.0487 -8.0474 -8.0461 -8.0441 -8.0423
-8.0418 -8.0415 -8.0407 -8.0406 -8.0401 -8.0392 -8.0386 -8.0378
-8.0377 -8.0372 -8.0365 -8.0359 -8.0358 -8.0352 -8.0350 -8.0344
-8.0338 -8.0328 -8.0313 -8.0306 -8.0301 -8.0288 -8.0279 -8.0278
-8.0271 -8.0270 -8.0262 -8.0256 -8.0253 -8.0247 -8.0240 -8.0232
-8.0224 -8.0217 -8.0209 -8.0205 -8.0194 -8.0189 -8.0181 -8.0180
-8.0171 -8.0163 -8.0153 -8.0152 -8.0146 -8.0130 -8.0119 -8.0111
-8.0066 -8.0052 -8.0046 -8.0040 -8.0025 -8.0017 -8.0004 -8.0001
-7.9980 -7.9978 -7.9971 -7.9955 -7.9951 -7.9925 -7.9920 -7.9905
-7.9901 -7.9888 -7.9881 -7.9877 -7.9872 -7.9864 -7.9854 -7.9850
-7.9846 -7.9837 -7.9830 -7.9820 -7.9816 -7.9811 -7.9808 -7.9803
-7.9801 -7.9791 -7.9789 -7.9779 -7.9777 -7.9776 -7.9770 -7.9769
-7.9763 -7.9755 -7.9751 -7.9750 -7.9741 -7.9736 -7.9731 -7.9724
-7.9719 -7.9715 -7.9714 -7.9692 -7.9688 -7.9683 -7.9658 -7.9651
-7.9632 -7.9619 -7.9552 -7.9545 -7.9437 -7.9421 -7.9389 -7.9383
-5.5561 -5.5352 -5.5294 -5.5168 -4.7641 -4.7106 -4.7090 -4.7056
-4.7050 -4.7014 -4.7002 -4.6626 -4.0447 -3.9797 -3.9776 -3.9768
-3.9723 -3.9706 -3.9695 -3.9495 -3.8890 -3.8667 -3.8646 -3.8620
-3.8605 -3.8583 -3.8566 -3.7993 -3.5053 -3.4910 -3.4875 -3.4611
0.0775 0.0910 0.0982 0.1028 0.1964 0.2327 0.2378 0.2394
0.2428 0.2456 0.2480 0.2822 0.6724 0.7029 0.7068 0.7086
0.7098 0.7128 0.7153 0.7451 1.3450 1.3639 1.3738 1.3790
1.3804 1.3860 1.3943 1.4172 2.8797 2.8898 2.8913 2.9006
3.5125 3.5338 3.5402 3.5518 3.5530 3.5600 3.5653 3.5728
3.6724 3.6926 3.6991 3.7041 3.7051 3.7168 3.7191 3.7238
3.7262 3.7316 3.7429 3.7620 4.2734 4.2828 4.2909 4.2975
4.3009 4.3071 4.3154 4.3238 4.4982 4.5106 4.5199 4.5327
4.8337 4.8442 4.8549 4.8597 4.8634 4.8671 4.8772 4.8866
5.0366 5.0453 5.0545 5.0563 5.0632 5.0651 5.0775 5.0905
5.3460 5.3717 5.3860 5.3881 5.3886 5.3902 5.4040 5.4342
5.4806 5.4834 5.4964 5.5152 6.6341 6.6541 6.6624 6.6885
k =-0.5000-0.5000-0.5000 ( 27016 PWs) bands (ev):
-8.2218 -8.1642 -8.1633 -8.1628 -8.1603 -8.1582 -8.1565 -8.1565
-8.1561 -8.1555 -8.1533 -8.1521 -8.1506 -8.1499 -8.1484 -8.1472
-8.1465 -8.1459 -8.1447 -8.1446 -8.1436 -8.1407 -8.1395 -8.1280
-8.1123 -8.1117 -8.1086 -8.1074 -8.1047 -8.1028 -8.0969 -8.0931
-8.0770 -8.0706 -8.0642 -8.0600 -8.0588 -8.0582 -8.0559 -8.0555
-8.0546 -8.0516 -8.0508 -8.0487 -8.0486 -8.0476 -8.0456 -8.0446
-8.0436 -8.0430 -8.0418 -8.0405 -8.0390 -8.0376 -8.0366 -8.0363
-8.0354 -8.0351 -8.0351 -8.0349 -8.0341 -8.0324 -8.0317 -8.0309
-8.0300 -8.0298 -8.0295 -8.0289 -8.0284 -8.0281 -8.0274 -8.0267
-8.0266 -8.0264 -8.0258 -8.0255 -8.0252 -8.0250 -8.0248 -8.0247
-8.0241 -8.0234 -8.0227 -8.0223 -8.0222 -8.0211 -8.0200 -8.0196
-8.0191 -8.0181 -8.0160 -8.0157 -8.0149 -8.0134 -8.0132 -8.0125
-8.0063 -8.0051 -8.0039 -8.0035 -8.0024 -8.0017 -8.0009 -7.9992
-7.9974 -7.9972 -7.9954 -7.9940 -7.9938 -7.9934 -7.9913 -7.9898
-7.9892 -7.9886 -7.9882 -7.9882 -7.9875 -7.9868 -7.9863 -7.9863
-7.9852 -7.9852 -7.9846 -7.9845 -7.9833 -7.9831 -7.9813 -7.9809
-7.9790 -7.9784 -7.9780 -7.9774 -7.9772 -7.9770 -7.9761 -7.9753
-7.9752 -7.9746 -7.9745 -7.9742 -7.9734 -7.9732 -7.9719 -7.9717
-7.9715 -7.9713 -7.9704 -7.9682 -7.9681 -7.9673 -7.9657 -7.9648
-7.9625 -7.9612 -7.9549 -7.9540 -7.9435 -7.9419 -7.9384 -7.9378
-5.3669 -5.3180 -5.3120 -5.3119 -5.3118 -5.3112 -5.3056 -5.2709
-4.0749 -3.9327 -3.9297 -3.9278 -3.9277 -3.9268 -3.9249 -3.9229
-3.9224 -3.9215 -3.9196 -3.9196 -3.9186 -3.9185 -3.9162 -3.9157
-3.9152 -3.9137 -3.9118 -3.9113 -3.9112 -3.9083 -3.9051 -3.7724
0.3470 0.4330 0.4374 0.4550 0.4592 0.4637 0.4640 0.4668
0.4682 0.4684 0.4687 0.4690 0.4692 0.4693 0.4698 0.4702
0.4713 0.4739 0.4743 0.4788 0.4836 0.4984 0.5033 0.5795
2.6208 2.6434 2.6598 2.6609 2.6617 2.6618 2.6750 2.6909
3.4680 3.4740 3.5022 3.5262 3.5282 3.5305 3.5308 3.5348
3.5353 3.5367 3.5377 3.5378 3.5381 3.5383 3.5391 3.5408
3.5413 3.5451 3.5452 3.5489 3.5516 3.5719 3.5957 3.6125
4.6632 4.7087 4.7188 4.7274 4.7395 4.7421 4.7441 4.7451
4.7455 4.7456 4.7470 4.7474 4.7475 4.7486 4.7493 4.7493
4.7501 4.7507 4.7523 4.7546 4.7694 4.7742 4.7876 4.8375
6.1347 6.1959 6.1964 6.2019 6.2117 6.2134 6.2134 6.2137
6.2142 6.2147 6.2149 6.2171 6.2285 6.2315 6.2340 6.3092
k =-0.5000 0.0000 0.0000 ( 27102 PWs) bands (ev):
-8.2221 -8.1705 -8.1696 -8.1669 -8.1617 -8.1605 -8.1592 -8.1575
-8.1570 -8.1537 -8.1524 -8.1506 -8.1478 -8.1459 -8.1439 -8.1431
-8.1403 -8.1390 -8.1388 -8.1340 -8.1331 -8.1319 -8.1299 -8.1291
-8.1282 -8.1246 -8.1237 -8.1218 -8.1187 -8.1066 -8.0934 -8.0810
-8.0788 -8.0683 -8.0625 -8.0608 -8.0580 -8.0577 -8.0559 -8.0541
-8.0525 -8.0499 -8.0492 -8.0483 -8.0460 -8.0451 -8.0427 -8.0418
-8.0415 -8.0409 -8.0407 -8.0397 -8.0393 -8.0391 -8.0387 -8.0383
-8.0379 -8.0375 -8.0371 -8.0366 -8.0365 -8.0360 -8.0359 -8.0351
-8.0348 -8.0335 -8.0332 -8.0327 -8.0321 -8.0316 -8.0314 -8.0300
-8.0298 -8.0277 -8.0269 -8.0262 -8.0255 -8.0241 -8.0233 -8.0223
-8.0214 -8.0212 -8.0194 -8.0188 -8.0186 -8.0182 -8.0175 -8.0169
-8.0164 -8.0158 -8.0151 -8.0139 -8.0122 -8.0114 -8.0108 -8.0101
-8.0067 -8.0058 -8.0049 -8.0037 -8.0017 -8.0016 -8.0008 -8.0000
-7.9988 -7.9982 -7.9972 -7.9957 -7.9938 -7.9929 -7.9909 -7.9904
-7.9894 -7.9888 -7.9886 -7.9879 -7.9861 -7.9859 -7.9850 -7.9846
-7.9842 -7.9834 -7.9829 -7.9820 -7.9816 -7.9812 -7.9804 -7.9799
-7.9793 -7.9788 -7.9782 -7.9780 -7.9775 -7.9771 -7.9769 -7.9767
-7.9763 -7.9762 -7.9760 -7.9753 -7.9750 -7.9744 -7.9738 -7.9734
-7.9729 -7.9722 -7.9717 -7.9693 -7.9685 -7.9681 -7.9658 -7.9652
-7.9633 -7.9620 -7.9554 -7.9546 -7.9439 -7.9422 -7.9389 -7.9383
-5.7807 -5.7582 -4.9353 -4.8805 -4.8796 -4.8762 -4.8739 -4.8709
-4.8691 -4.8344 -4.3401 -4.2875 -4.2854 -4.2831 -4.2797 -4.2768
-4.2753 -4.2410 -4.1024 -4.0760 -3.7545 -3.7097 -3.7085 -3.7066
-3.7037 -3.7025 -3.6998 -3.6538 -3.4473 -3.4285 -3.4211 -3.3927
-0.0130 -0.0098 -0.0001 0.0082 0.3252 0.3557 0.3618 0.3680
0.3725 0.3768 0.3821 0.3916 0.4727 0.4953 0.5011 0.5077
0.5090 0.5158 0.5214 0.5650 0.8516 0.8704 2.0768 2.1040
2.1106 2.1138 2.1165 2.1205 2.1242 2.1437 2.9253 2.9301
2.9448 2.9503 2.9535 2.9581 2.9738 2.9767 3.6202 3.6315
3.6341 3.6426 3.6752 3.6833 3.6954 3.7043 4.3042 4.3324
4.3504 4.3545 4.3679 4.3730 4.3863 4.3957 4.3972 4.4031
4.4079 4.4140 4.4421 4.4442 4.4527 4.4641 4.4659 4.4670
4.4689 4.4698 4.4733 4.4739 4.4753 4.4756 4.4807 4.4935
4.5169 4.5395 4.8727 4.8795 5.5053 5.5308 5.5398 5.5425
5.5443 5.5464 5.5572 5.5729 5.6179 5.6423 5.6506 5.6534
5.6583 5.6610 5.6729 5.7171 6.2242 6.2356 6.2528 6.2751
k =-0.5000 0.5000 0.0000 ( 27092 PWs) bands (ev):
-8.2219 -8.1661 -8.1658 -8.1655 -8.1620 -8.1596 -8.1582 -8.1571
-8.1553 -8.1552 -8.1541 -8.1509 -8.1506 -8.1504 -8.1481 -8.1464
-8.1447 -8.1435 -8.1416 -8.1388 -8.1366 -8.1308 -8.1294 -8.1284
-8.1271 -8.1263 -8.1231 -8.1123 -8.1008 -8.0998 -8.0924 -8.0891
-8.0767 -8.0681 -8.0625 -8.0619 -8.0585 -8.0571 -8.0567 -8.0555
-8.0547 -8.0506 -8.0479 -8.0478 -8.0474 -8.0460 -8.0456 -8.0447
-8.0426 -8.0410 -8.0406 -8.0394 -8.0393 -8.0390 -8.0389 -8.0376
-8.0373 -8.0373 -8.0361 -8.0356 -8.0352 -8.0348 -8.0344 -8.0339
-8.0336 -8.0333 -8.0311 -8.0301 -8.0301 -8.0290 -8.0281 -8.0277
-8.0273 -8.0269 -8.0264 -8.0257 -8.0245 -8.0243 -8.0236 -8.0236
-8.0230 -8.0230 -8.0209 -8.0203 -8.0196 -8.0192 -8.0187 -8.0176
-8.0176 -8.0164 -8.0159 -8.0159 -8.0144 -8.0124 -8.0121 -8.0107
-8.0059 -8.0052 -8.0047 -8.0044 -8.0018 -8.0014 -8.0005 -7.9989
-7.9987 -7.9982 -7.9961 -7.9952 -7.9944 -7.9937 -7.9932 -7.9912
-7.9899 -7.9894 -7.9879 -7.9877 -7.9871 -7.9861 -7.9844 -7.9842
-7.9841 -7.9836 -7.9830 -7.9826 -7.9825 -7.9822 -7.9810 -7.9808
-7.9802 -7.9801 -7.9788 -7.9784 -7.9769 -7.9768 -7.9768 -7.9763
-7.9757 -7.9750 -7.9750 -7.9746 -7.9741 -7.9737 -7.9732 -7.9729
-7.9720 -7.9720 -7.9714 -7.9689 -7.9684 -7.9679 -7.9665 -7.9655
-7.9630 -7.9618 -7.9553 -7.9544 -7.9440 -7.9423 -7.9389 -7.9381
-5.5621 -5.5324 -5.5321 -5.5102 -4.7564 -4.7155 -4.7056 -4.7054
-4.7052 -4.7048 -4.6951 -4.6737 -4.0434 -3.9813 -3.9763 -3.9747
-3.9738 -3.9722 -3.9677 -3.9452 -3.8910 -3.8688 -3.8621 -3.8615
-3.8613 -3.8610 -3.8545 -3.7982 -3.5095 -3.4893 -3.4890 -3.4591
0.0697 0.0943 0.0954 0.1030 0.2051 0.2307 0.2319 0.2405
0.2415 0.2496 0.2500 0.2833 0.6812 0.7005 0.7077 0.7086
0.7104 0.7112 0.7175 0.7362 1.3357 1.3686 1.3796 1.3797
1.3798 1.3808 1.3904 1.4242 2.8845 2.8891 2.8906 2.8995
3.5291 3.5298 3.5416 3.5505 3.5540 3.5572 3.5648 3.5687
3.6681 3.6861 3.6993 3.7018 3.7117 3.7147 3.7219 3.7248
3.7260 3.7326 3.7352 3.7654 4.2800 4.2877 4.2921 4.2972
4.3006 4.3055 4.3097 4.3168 4.5014 4.5154 4.5189 4.5297
4.8188 4.8488 4.8557 4.8609 4.8632 4.8661 4.8742 4.8864
5.0310 5.0523 5.0591 5.0597 5.0598 5.0607 5.0672 5.0993
5.3693 5.3808 5.3880 5.3880 5.3881 5.3917 5.3969 5.4085
5.4754 5.4899 5.4903 5.5282 6.6517 6.6582 6.6632 6.6665
highest occupied level (ev): 7.0076
! total energy = -5979.38855588 Ry
estimated scf accuracy < 9.2E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -3803.63964253 Ry
hartree contribution = 2391.00434534 Ry
xc contribution = -1588.76784089 Ry
ewald contribution = -2977.98541779 Ry
convergence has been achieved in 20 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.04829393 -0.04829393 -0.01536839
atom 2 type 1 force = -0.00281744 0.00184834 0.00169317
atom 3 type 1 force = 0.00184834 -0.00281744 0.00169317
atom 4 type 1 force = 0.00255029 0.00255029 -0.00090375
atom 5 type 2 force = 0.02676923 0.02676923 0.02723513
atom 6 type 2 force = 0.00077681 -0.00061272 -0.00054948
atom 7 type 2 force = -0.00061272 0.00077681 -0.00054948
atom 8 type 2 force = -0.00034765 -0.00034765 0.00027424
atom 9 type 1 force = 0.00005593 0.00005593 0.00000757
atom 10 type 1 force = -0.00180536 0.00073496 -0.00072210
atom 11 type 1 force = 0.00073496 -0.00180536 -0.00072210
atom 12 type 1 force = -0.00012219 -0.00012219 0.00028601
atom 13 type 2 force = 0.00008771 0.00008771 0.00008448
atom 14 type 2 force = -0.00024965 -0.00031371 0.00011658
atom 15 type 2 force = -0.00031371 -0.00024965 0.00011658
atom 16 type 2 force = -0.00005253 -0.00005253 -0.00017194
atom 17 type 1 force = 0.00005535 0.00037058 0.00001713
atom 18 type 1 force = -0.00286599 0.00155371 -0.00153833
atom 19 type 1 force = 0.00007336 0.00031941 -0.00050498
atom 20 type 1 force = 0.00007546 0.00009407 -0.00000948
atom 21 type 2 force = 0.00018505 -0.00019152 0.00028893
atom 22 type 2 force = -0.00015582 -0.00006851 -0.00003068
atom 23 type 2 force = -0.00023124 -0.00021636 0.00000119
atom 24 type 2 force = -0.00022644 0.00019721 -0.00031816
atom 25 type 1 force = -0.00206937 0.00007760 -0.00002231
atom 26 type 1 force = -0.00186185 0.00061031 0.00046407
atom 27 type 1 force = 0.00040657 0.00005532 0.00018560
atom 28 type 1 force = 0.00060203 0.00056308 0.00000918
atom 29 type 2 force = 0.00047390 0.00020123 0.00026422
atom 30 type 2 force = 0.00091181 0.00288895 0.00117287
atom 31 type 2 force = -0.00004212 -0.00006864 0.00000739
atom 32 type 2 force = 0.00019822 0.00047098 -0.00024365
atom 33 type 1 force = 0.00037058 0.00005535 0.00001713
atom 34 type 1 force = 0.00031941 0.00007336 -0.00050498
atom 35 type 1 force = 0.00155371 -0.00286599 -0.00153833
atom 36 type 1 force = 0.00009407 0.00007546 -0.00000948
atom 37 type 2 force = -0.00019152 0.00018505 0.00028893
atom 38 type 2 force = -0.00021636 -0.00023124 0.00000119
atom 39 type 2 force = -0.00006851 -0.00015582 -0.00003068
atom 40 type 2 force = 0.00019721 -0.00022644 -0.00031816
atom 41 type 1 force = 0.00007760 -0.00206937 -0.00002231
atom 42 type 1 force = 0.00005532 0.00040657 0.00018560
atom 43 type 1 force = 0.00061031 -0.00186185 0.00046407
atom 44 type 1 force = 0.00056308 0.00060203 0.00000918
atom 45 type 2 force = 0.00020123 0.00047390 0.00026422
atom 46 type 2 force = -0.00006864 -0.00004212 0.00000739
atom 47 type 2 force = 0.00288895 0.00091181 0.00117287
atom 48 type 2 force = 0.00047098 0.00019822 -0.00024365
atom 49 type 1 force = 0.00008258 0.00008258 0.00006033
atom 50 type 1 force = 0.00038619 0.00007701 0.00050264
atom 51 type 1 force = 0.00007701 0.00038619 0.00050264
atom 52 type 1 force = 0.00190650 0.00190650 0.00117086
atom 53 type 2 force = -0.00044417 -0.00044417 -0.00037665
atom 54 type 2 force = -0.00067120 0.00081449 0.00062792
atom 55 type 2 force = 0.00081449 -0.00067120 0.00062792
atom 56 type 2 force = 0.01719230 0.01719230 -0.01429537
atom 57 type 1 force = 0.00020050 0.00020050 0.00000364
atom 58 type 1 force = 0.00003495 0.00036702 -0.00020795
atom 59 type 1 force = 0.00036702 0.00003495 -0.00020795
atom 60 type 1 force = -0.00011436 -0.00011436 -0.00032485
atom 61 type 2 force = -0.00004192 -0.00004192 0.00018189
atom 62 type 2 force = -0.00026651 -0.00019540 -0.00009429
atom 63 type 2 force = -0.00019540 -0.00026651 -0.00009429
atom 64 type 2 force = 0.00007757 0.00007757 -0.00008218
Total force = 0.089489 Total SCF correction = 0.000039
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 46.21
0.00031354 0.00000253 0.00000851 46.12 0.37 1.25
0.00000253 0.00031354 0.00000851 0.37 46.12 1.25
0.00000851 0.00000851 0.00031523 1.25 1.25 46.37
Writing all to output data dir ./tmp/gaas64_us.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 2.76s CPU 2.77s WALL ( 1 calls)
electrons : 146.36s CPU 131.01s WALL ( 1 calls)
forces : 0.99s CPU 1.02s WALL ( 1 calls)
stress : 2.03s CPU 2.08s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.37s CPU 2.35s WALL ( 1 calls)
potinit : 0.07s CPU 0.08s WALL ( 1 calls)
hinit0 : 0.05s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 131.75s CPU 116.01s WALL ( 21 calls)
sum_band : 11.92s CPU 12.21s WALL ( 21 calls)
v_of_rho : 1.25s CPU 1.32s WALL ( 21 calls)
newd : 1.14s CPU 1.16s WALL ( 21 calls)
mix_rho : 0.23s CPU 0.24s WALL ( 21 calls)
Called by c_bands:
init_us_2 : 2.32s CPU 2.37s WALL ( 135 calls)
cegterg : 124.89s CPU 109.08s WALL ( 63 calls)
Called by *egterg:
cdiaghg : 31.15s CPU 11.74s WALL ( 315 calls)
h_psi : 47.89s CPU 49.24s WALL ( 321 calls)
s_psi : 14.46s CPU 14.69s WALL ( 321 calls)
g_psi : 0.28s CPU 0.28s WALL ( 255 calls)
Called by h_psi:
h_psi:calbec : 12.89s CPU 13.38s WALL ( 321 calls)
vloc_psi : 20.67s CPU 20.89s WALL ( 321 calls)
add_vuspsi : 13.44s CPU 13.68s WALL ( 321 calls)
General routines
calbec : 17.79s CPU 18.47s WALL ( 390 calls)
fft : 0.49s CPU 0.57s WALL ( 297 calls)
ffts : 0.02s CPU 0.02s WALL ( 42 calls)
interpolate : 0.07s CPU 0.07s WALL ( 21 calls)
Parallel routines
PWSCF : 2m32.61s CPU 2m17.68s WALL
This run was terminated on: 4:40: 4 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
TiO₂ PAW 72 — 벤치마크 6종
입력 파일 tio2_72_paw.in
&control calculation='scf', prefix='tio2_72_paw', outdir='./tmp', pseudo_dir='../pseudo' tprnfor=.true., tstress=.true. / &system ibrav=0, nat=72, ntyp=2 ecutwfc=35, ecutrho=280 / &electrons conv_thr=1d-9 mixing_beta=0.4 / ATOMIC_SPECIES Ti 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF CELL_PARAMETERS angstrom 9.18800000 0.00000000 0.00000000 0.00000000 9.18800000 0.00000000 0.00000000 0.00000000 8.87700000 ATOMIC_POSITIONS crystal Ti 0.00000000 0.00000000 0.00000000 Ti 0.25000000 0.25000000 0.16666667 O 0.15250000 0.15250000 0.00000000 O 0.34750000 0.34750000 0.00000000 O 0.40250000 0.09750000 0.16666667 O 0.09750000 0.40250000 0.16666667 Ti 0.00000000 0.00000000 0.33333333 Ti 0.25000000 0.25000000 0.50000000 O 0.15250000 0.15250000 0.33333333 O 0.34750000 0.34750000 0.33333333 O 0.40250000 0.09750000 0.50000000 O 0.09750000 0.40250000 0.50000000 Ti 0.00000000 0.00000000 0.66666667 Ti 0.25000000 0.25000000 0.83333333 O 0.15250000 0.15250000 0.66666667 O 0.34750000 0.34750000 0.66666667 O 0.40250000 0.09750000 0.83333333 O 0.09750000 0.40250000 0.83333333 Ti 0.00000000 0.50000000 0.00000000 Ti 0.25000000 0.75000000 0.16666667 O 0.15250000 0.65250000 0.00000000 O 0.34750000 0.84750000 0.00000000 O 0.40250000 0.59750000 0.16666667 O 0.09750000 0.90250000 0.16666667 Ti 0.00000000 0.50000000 0.33333333 Ti 0.25000000 0.75000000 0.50000000 O 0.15250000 0.65250000 0.33333333 O 0.34750000 0.84750000 0.33333333 O 0.40250000 0.59750000 0.50000000 O 0.09750000 0.90250000 0.50000000 Ti 0.00000000 0.50000000 0.66666667 Ti 0.25000000 0.75000000 0.83333333 O 0.15250000 0.65250000 0.66666667 O 0.34750000 0.84750000 0.66666667 O 0.40250000 0.59750000 0.83333333 O 0.09750000 0.90250000 0.83333333 Ti 0.50000000 0.00000000 0.00000000 Ti 0.75000000 0.25000000 0.16666667 O 0.65250000 0.15250000 0.00000000 O 0.84750000 0.34750000 0.00000000 O 0.90250000 0.09750000 0.16666667 O 0.59750000 0.40250000 0.16666667 Ti 0.50000000 0.00000000 0.33333333 Ti 0.75000000 0.25000000 0.50000000 O 0.65250000 0.15250000 0.33333333 O 0.84750000 0.34750000 0.33333333 O 0.90250000 0.09750000 0.50000000 O 0.59750000 0.40250000 0.50000000 Ti 0.50000000 0.00000000 0.66666667 Ti 0.75000000 0.25000000 0.83333333 O 0.65250000 0.15250000 0.66666667 O 0.84750000 0.34750000 0.66666667 O 0.90250000 0.09750000 0.83333333 O 0.59750000 0.40250000 0.83333333 Ti 0.50000000 0.50000000 0.00000000 Ti 0.75000000 0.75000000 0.16666667 O 0.65250000 0.65250000 0.00000000 O 0.84750000 0.84750000 0.00000000 O 0.90250000 0.59750000 0.16666667 O 0.59750000 0.90250000 0.16666667 Ti 0.50000000 0.50000000 0.33333333 Ti 0.75000000 0.75000000 0.50000000 O 0.65250000 0.65250000 0.33333333 O 0.84750000 0.84750000 0.33333333 O 0.90250000 0.59750000 0.50000000 O 0.59750000 0.90250000 0.50000000 Ti 0.50000000 0.50000000 0.66666667 Ti 0.75000000 0.75000000 0.83333333 O 0.65250000 0.65250000 0.66666667 O 0.84750000 0.84750000 0.66666667 O 0.90250000 0.59750000 0.83333333 O 0.59750000 0.90250000 0.83333333 K_POINTS automatic 2 2 2 0 0 0
원본 QE 7.6 출력 — E = -6416.22579996 Ry · SCF 40회 · 302.9 s · |F|max 0.003128
Program PWSCF v.7.6 starts on 20Oct2026 at 5:57:50
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
160981 MiB available memory on the printing compute node when the environment starts
Reading input from tio2_72_paw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Ti.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3D renormalized
file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
Found identity + ( 0.0000 0.0000 0.3333) symmetry
This is a supercell, fractional translations are disabled
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 336 168 47 20009 7072 1031
Max 338 169 48 20013 7074 1035
Sum 6737 3365 941 400209 141459 20653
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 17.3628 a.u.
unit-cell volume = 5057.1379 (a.u.)^3
number of atoms/cell = 72
number of atomic types = 2
number of electrons = 576.00
number of Kohn-Sham states= 288
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 280.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 17.362804 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 0.966152 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.035034 )
PseudoPot. # 1 for Ti read from file:
/home/mino/fq/pseudo/Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 01f69b0d8ba4438b2e03ac6ea4af1c0b
Pseudo is Projector augmented-wave + core cor, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1177 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/home/mino/fq/pseudo/O.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: e99d9cef9b487d1ca56f5b95ecd0fd7a
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ti 12.00 47.86700 Ti( 1.00)
O 6.00 15.99900 O ( 1.00)
8 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ti tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ti tau( 2) = ( 0.2500000 0.2500000 0.1610253 )
3 O tau( 3) = ( 0.1525000 0.1525000 0.0000000 )
4 O tau( 4) = ( 0.3475000 0.3475000 0.0000000 )
5 O tau( 5) = ( 0.4025000 0.0975000 0.1610253 )
6 O tau( 6) = ( 0.0975000 0.4025000 0.1610253 )
7 Ti tau( 7) = ( 0.0000000 0.0000000 0.3220505 )
8 Ti tau( 8) = ( 0.2500000 0.2500000 0.4830758 )
9 O tau( 9) = ( 0.1525000 0.1525000 0.3220505 )
10 O tau( 10) = ( 0.3475000 0.3475000 0.3220505 )
11 O tau( 11) = ( 0.4025000 0.0975000 0.4830758 )
12 O tau( 12) = ( 0.0975000 0.4025000 0.4830758 )
13 Ti tau( 13) = ( 0.0000000 0.0000000 0.6441010 )
14 Ti tau( 14) = ( 0.2500000 0.2500000 0.8051262 )
15 O tau( 15) = ( 0.1525000 0.1525000 0.6441010 )
16 O tau( 16) = ( 0.3475000 0.3475000 0.6441010 )
17 O tau( 17) = ( 0.4025000 0.0975000 0.8051262 )
18 O tau( 18) = ( 0.0975000 0.4025000 0.8051262 )
19 Ti tau( 19) = ( 0.0000000 0.5000000 0.0000000 )
20 Ti tau( 20) = ( 0.2500000 0.7500000 0.1610253 )
21 O tau( 21) = ( 0.1525000 0.6525000 0.0000000 )
22 O tau( 22) = ( 0.3475000 0.8475000 0.0000000 )
23 O tau( 23) = ( 0.4025000 0.5975000 0.1610253 )
24 O tau( 24) = ( 0.0975000 0.9025000 0.1610253 )
25 Ti tau( 25) = ( 0.0000000 0.5000000 0.3220505 )
26 Ti tau( 26) = ( 0.2500000 0.7500000 0.4830758 )
27 O tau( 27) = ( 0.1525000 0.6525000 0.3220505 )
28 O tau( 28) = ( 0.3475000 0.8475000 0.3220505 )
29 O tau( 29) = ( 0.4025000 0.5975000 0.4830758 )
30 O tau( 30) = ( 0.0975000 0.9025000 0.4830758 )
31 Ti tau( 31) = ( 0.0000000 0.5000000 0.6441010 )
32 Ti tau( 32) = ( 0.2500000 0.7500000 0.8051262 )
33 O tau( 33) = ( 0.1525000 0.6525000 0.6441010 )
34 O tau( 34) = ( 0.3475000 0.8475000 0.6441010 )
35 O tau( 35) = ( 0.4025000 0.5975000 0.8051262 )
36 O tau( 36) = ( 0.0975000 0.9025000 0.8051262 )
37 Ti tau( 37) = ( 0.5000000 0.0000000 0.0000000 )
38 Ti tau( 38) = ( 0.7500000 0.2500000 0.1610253 )
39 O tau( 39) = ( 0.6525000 0.1525000 0.0000000 )
40 O tau( 40) = ( 0.8475000 0.3475000 0.0000000 )
41 O tau( 41) = ( 0.9025000 0.0975000 0.1610253 )
42 O tau( 42) = ( 0.5975000 0.4025000 0.1610253 )
43 Ti tau( 43) = ( 0.5000000 0.0000000 0.3220505 )
44 Ti tau( 44) = ( 0.7500000 0.2500000 0.4830758 )
45 O tau( 45) = ( 0.6525000 0.1525000 0.3220505 )
46 O tau( 46) = ( 0.8475000 0.3475000 0.3220505 )
47 O tau( 47) = ( 0.9025000 0.0975000 0.4830758 )
48 O tau( 48) = ( 0.5975000 0.4025000 0.4830758 )
49 Ti tau( 49) = ( 0.5000000 0.0000000 0.6441010 )
50 Ti tau( 50) = ( 0.7500000 0.2500000 0.8051262 )
51 O tau( 51) = ( 0.6525000 0.1525000 0.6441010 )
52 O tau( 52) = ( 0.8475000 0.3475000 0.6441010 )
53 O tau( 53) = ( 0.9025000 0.0975000 0.8051262 )
54 O tau( 54) = ( 0.5975000 0.4025000 0.8051262 )
55 Ti tau( 55) = ( 0.5000000 0.5000000 0.0000000 )
56 Ti tau( 56) = ( 0.7500000 0.7500000 0.1610253 )
57 O tau( 57) = ( 0.6525000 0.6525000 0.0000000 )
58 O tau( 58) = ( 0.8475000 0.8475000 0.0000000 )
59 O tau( 59) = ( 0.9025000 0.5975000 0.1610253 )
60 O tau( 60) = ( 0.5975000 0.9025000 0.1610253 )
61 Ti tau( 61) = ( 0.5000000 0.5000000 0.3220505 )
62 Ti tau( 62) = ( 0.7500000 0.7500000 0.4830758 )
63 O tau( 63) = ( 0.6525000 0.6525000 0.3220505 )
64 O tau( 64) = ( 0.8475000 0.8475000 0.3220505 )
65 O tau( 65) = ( 0.9025000 0.5975000 0.4830758 )
66 O tau( 66) = ( 0.5975000 0.9025000 0.4830758 )
67 Ti tau( 67) = ( 0.5000000 0.5000000 0.6441010 )
68 Ti tau( 68) = ( 0.7500000 0.7500000 0.8051262 )
69 O tau( 69) = ( 0.6525000 0.6525000 0.6441010 )
70 O tau( 70) = ( 0.8475000 0.8475000 0.6441010 )
71 O tau( 71) = ( 0.9025000 0.5975000 0.8051262 )
72 O tau( 72) = ( 0.5975000 0.9025000 0.8051262 )
number of k points= 6
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5175172), wk = 0.2500000
k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.5000000
k( 4) = ( 0.0000000 -0.5000000 -0.5175172), wk = 0.5000000
k( 5) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000
k( 6) = ( -0.5000000 -0.5000000 -0.5175172), wk = 0.2500000
Dense grid: 400209 G-vectors FFT dimensions: ( 96, 96, 90)
Smooth grid: 141459 G-vectors FFT dimensions: ( 72, 72, 64)
Estimated max dynamical RAM per process > 91.64 MB
Estimated total dynamical RAM > 3.48 GB
Check: negative core charge= -0.000025
Initial potential from superposition of free atoms
starting charge 575.9644, renormalised to 576.0000
Starting wfcs are 432 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 3.3 secs
Self-consistent Calculation
iteration # 1 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 7.6 secs
total energy = -6402.69653864 Ry
estimated scf accuracy < 37.31311698 Ry
iteration # 2 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.48E-03, avg # of iterations = 7.5
total cpu time spent up to now is 15.2 secs
total energy = -6412.73736208 Ry
estimated scf accuracy < 1.08120112 Ry
iteration # 3 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.88E-04, avg # of iterations = 20.0
total cpu time spent up to now is 34.5 secs
total energy = -6413.91907369 Ry
estimated scf accuracy < 41.84913151 Ry
iteration # 4 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.88E-04, avg # of iterations = 14.2
total cpu time spent up to now is 46.8 secs
total energy = -6414.00288753 Ry
estimated scf accuracy < 4.10430111 Ry
iteration # 5 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.88E-04, avg # of iterations = 9.2
total cpu time spent up to now is 58.2 secs
total energy = -6416.35517212 Ry
estimated scf accuracy < 5.60960445 Ry
iteration # 6 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.88E-04, avg # of iterations = 4.0
total cpu time spent up to now is 63.7 secs
total energy = -6415.88403233 Ry
estimated scf accuracy < 2.80463737 Ry
iteration # 7 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.88E-04, avg # of iterations = 5.7
total cpu time spent up to now is 70.4 secs
total energy = -6416.11835463 Ry
estimated scf accuracy < 0.62215358 Ry
iteration # 8 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.08E-04, avg # of iterations = 6.3
total cpu time spent up to now is 76.4 secs
total energy = -6416.19319138 Ry
estimated scf accuracy < 0.25658800 Ry
iteration # 9 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.45E-05, avg # of iterations = 7.2
total cpu time spent up to now is 82.3 secs
total energy = -6416.19421661 Ry
estimated scf accuracy < 0.15425340 Ry
iteration # 10 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.68E-05, avg # of iterations = 6.2
total cpu time spent up to now is 88.2 secs
total energy = -6416.20778269 Ry
estimated scf accuracy < 0.05224830 Ry
iteration # 11 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.07E-06, avg # of iterations = 6.8
total cpu time spent up to now is 95.3 secs
total energy = -6416.22221192 Ry
estimated scf accuracy < 0.00751582 Ry
iteration # 12 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.30E-06, avg # of iterations = 7.7
total cpu time spent up to now is 103.0 secs
total energy = -6416.22578047 Ry
estimated scf accuracy < 0.00112114 Ry
iteration # 13 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.95E-07, avg # of iterations = 7.0
total cpu time spent up to now is 109.5 secs
total energy = -6416.22542277 Ry
estimated scf accuracy < 0.00144817 Ry
iteration # 14 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.95E-07, avg # of iterations = 7.0
total cpu time spent up to now is 117.0 secs
total energy = -6416.22578794 Ry
estimated scf accuracy < 0.00016694 Ry
iteration # 15 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.90E-08, avg # of iterations = 10.0
total cpu time spent up to now is 127.6 secs
total energy = -6416.22584598 Ry
estimated scf accuracy < 0.00045059 Ry
iteration # 16 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.90E-08, avg # of iterations = 1.8
total cpu time spent up to now is 131.9 secs
total energy = -6416.22576136 Ry
estimated scf accuracy < 0.00032417 Ry
iteration # 17 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.90E-08, avg # of iterations = 6.5
total cpu time spent up to now is 138.0 secs
total energy = -6416.22579105 Ry
estimated scf accuracy < 0.00008667 Ry
iteration # 18 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.50E-08, avg # of iterations = 3.0
total cpu time spent up to now is 142.8 secs
total energy = -6416.22578403 Ry
estimated scf accuracy < 0.00007752 Ry
iteration # 19 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.35E-08, avg # of iterations = 5.0
total cpu time spent up to now is 148.0 secs
total energy = -6416.22577239 Ry
estimated scf accuracy < 0.00004100 Ry
iteration # 20 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.12E-09, avg # of iterations = 8.7
total cpu time spent up to now is 157.5 secs
total energy = -6416.22580345 Ry
estimated scf accuracy < 0.00002257 Ry
iteration # 21 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.92E-09, avg # of iterations = 2.3
total cpu time spent up to now is 162.0 secs
total energy = -6416.22579991 Ry
estimated scf accuracy < 0.00001872 Ry
iteration # 22 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.25E-09, avg # of iterations = 2.0
total cpu time spent up to now is 166.3 secs
total energy = -6416.22580041 Ry
estimated scf accuracy < 0.00000995 Ry
iteration # 23 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.73E-09, avg # of iterations = 1.7
total cpu time spent up to now is 170.6 secs
total energy = -6416.22579616 Ry
estimated scf accuracy < 0.00000946 Ry
iteration # 24 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 8.0
total cpu time spent up to now is 178.8 secs
total energy = -6416.22580029 Ry
estimated scf accuracy < 0.00000168 Ry
iteration # 25 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.93E-10, avg # of iterations = 7.3
total cpu time spent up to now is 185.8 secs
total energy = -6416.22580019 Ry
estimated scf accuracy < 0.00000333 Ry
iteration # 26 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.93E-10, avg # of iterations = 1.7
total cpu time spent up to now is 190.0 secs
total energy = -6416.22579925 Ry
estimated scf accuracy < 0.00000222 Ry
iteration # 27 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.93E-10, avg # of iterations = 8.2
total cpu time spent up to now is 198.3 secs
total energy = -6416.22579994 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 28 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.56E-11, avg # of iterations = 11.5
total cpu time spent up to now is 208.3 secs
total energy = -6416.22579992 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 29 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.56E-11, avg # of iterations = 6.3
total cpu time spent up to now is 215.5 secs
total energy = -6416.22579992 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 30 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.24E-12, avg # of iterations = 12.7
total cpu time spent up to now is 227.4 secs
total energy = -6416.22579997 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 31 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.24E-12, avg # of iterations = 5.0
total cpu time spent up to now is 232.8 secs
total energy = -6416.22579991 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 32 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.24E-12, avg # of iterations = 10.5
total cpu time spent up to now is 243.9 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 33 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.54E-12, avg # of iterations = 1.2
total cpu time spent up to now is 247.8 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 34 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.39E-12, avg # of iterations = 6.3
total cpu time spent up to now is 253.7 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 3.7E-09 Ry
iteration # 35 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.45E-13, avg # of iterations = 11.8
total cpu time spent up to now is 265.0 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 36 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.45E-13, avg # of iterations = 5.3
total cpu time spent up to now is 270.4 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 5.2E-09 Ry
iteration # 37 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.45E-13, avg # of iterations = 9.3
total cpu time spent up to now is 280.9 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 3.2E-09 Ry
iteration # 38 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 5.61E-13, avg # of iterations = 1.3
total cpu time spent up to now is 285.0 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 2.7E-09 Ry
iteration # 39 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.60E-13, avg # of iterations = 2.0
total cpu time spent up to now is 289.4 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 1.3E-09 Ry
iteration # 40 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.25E-13, avg # of iterations = 7.7
total cpu time spent up to now is 296.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 17731 PWs) bands (ev):
-47.8427 -47.8349 -47.8349 -47.8343 -47.8343 -47.8343 -47.8343 -47.8260
-47.8090 -47.8090 -47.8043 -47.8043 -47.8043 -47.8043 -47.8043 -47.8043
-47.8043 -47.8043 -47.8043 -47.8043 -47.8043 -47.8043 -47.7999 -47.7999
-24.2852 -24.2852 -24.2852 -24.2852 -24.2852 -24.2852 -24.2852 -24.2852
-24.2798 -24.2798 -24.2718 -24.2718 -24.2718 -24.2718 -24.2653 -24.2653
-24.1699 -24.1699 -24.1576 -24.1576 -24.1052 -24.1052 -24.1052 -24.1052
-24.0696 -24.0696 -24.0696 -24.0696 -24.0621 -24.0621 -24.0621 -24.0621
-24.0483 -24.0483 -24.0483 -24.0483 -24.0248 -24.0248 -24.0248 -24.0248
-24.0248 -24.0248 -24.0248 -24.0248 -24.0098 -24.0098 -24.0098 -24.0098
-24.0098 -24.0098 -24.0098 -24.0098 -23.9918 -23.9918 -23.9850 -23.9850
-23.9840 -23.9840 -23.9840 -23.9840 -23.9808 -23.9808 -23.9808 -23.9808
-23.9499 -23.9331 -23.9331 -23.9330 -23.9330 -23.9330 -23.9330 -23.9163
-9.0980 -8.4336 -8.4336 -8.3585 -8.3585 -8.3585 -8.3585 -8.1723
-8.1723 -7.9551 -7.9551 -7.9551 -7.9551 -7.9551 -7.9551 -7.9551
-7.9551 -7.9323 -7.7470 -7.7470 -7.7470 -7.7470 -7.6761 -7.6761
-7.6761 -7.6761 -7.5758 -7.5758 -7.5758 -7.5758 -7.5320 -7.5320
-7.4752 -7.4752 -7.4752 -7.4752 -7.4752 -7.4752 -7.4752 -7.4752
-7.4175 -7.4175 -7.4175 -7.4175 -7.3099 -7.3099 -7.1799 -7.1799
3.3767 3.6107 3.6107 3.8041 4.2412 4.2412 4.2412 4.2412
4.2429 4.4192 4.4192 4.4192 4.4192 4.5123 4.5123 4.5123
4.5123 4.5965 4.5965 4.6112 4.6112 4.6112 4.6112 4.6112
4.6112 4.6112 4.6112 4.6482 4.6482 4.9362 4.9362 4.9362
4.9362 4.9362 4.9362 4.9362 4.9362 5.1445 5.1445 5.1445
5.1445 5.2545 5.2545 5.3282 5.3282 5.3846 5.3846 5.3853
5.3853 5.3853 5.3853 5.4719 5.4719 5.6930 5.6930 5.6930
5.6930 5.6930 5.6930 5.6930 5.6930 5.8863 5.8863 5.8863
5.8863 5.9474 5.9474 5.9474 5.9474 6.0825 6.0825 6.1400
6.1400 6.1400 6.1400 6.2996 6.2996 6.5018 6.5018 6.5018
6.5018 6.5018 6.5018 6.5018 6.5018 6.6365 6.6365 6.8922
6.8922 6.8922 6.8922 7.0099 7.0099 7.1620 7.1620 7.1620
7.1620 7.1992 7.3746 7.3746 7.3746 7.3746 7.3746 7.3746
7.3746 7.3746 7.5513 7.5513 7.5513 7.5513 7.6194 7.6194
7.6194 7.6194 7.6355 7.6355 7.6355 7.6355 7.8632 7.8632
8.1245 8.1245 8.1810 8.1810 8.1810 8.1810 8.1810 8.1810
8.1810 8.1810 8.2007 8.2007 8.2071 8.2071 8.2071 8.2071
8.4505 8.4505 8.4505 8.4505 8.5077 8.7621 8.7621 9.1971
k = 0.0000 0.0000-0.5175 ( 17768 PWs) bands (ev):
-47.8318 -47.8318 -47.8246 -47.8246 -47.8246 -47.8246 -47.8244 -47.8244
-47.8244 -47.8244 -47.8244 -47.8244 -47.8244 -47.8244 -47.8171 -47.8171
-47.7945 -47.7945 -47.7944 -47.7944 -47.7944 -47.7944 -47.7942 -47.7942
-24.3924 -24.3924 -24.3924 -24.3924 -24.3814 -24.3814 -24.3806 -24.3806
-24.1389 -24.1389 -24.1389 -24.1389 -24.1279 -24.1279 -24.1279 -24.1279
-24.0885 -24.0885 -24.0885 -24.0885 -24.0885 -24.0885 -24.0885 -24.0885
-24.0685 -24.0685 -24.0685 -24.0685 -24.0685 -24.0685 -24.0685 -24.0685
-24.0624 -24.0624 -24.0480 -24.0480 -24.0480 -24.0480 -24.0345 -24.0345
-24.0154 -24.0154 -24.0130 -24.0130 -24.0099 -24.0099 -24.0099 -24.0099
-24.0099 -24.0099 -24.0099 -24.0099 -24.0038 -24.0038 -24.0038 -24.0038
-23.9997 -23.9997 -23.9982 -23.9982 -23.9966 -23.9966 -23.9966 -23.9966
-23.9875 -23.9875 -23.9875 -23.9875 -23.9812 -23.9812 -23.9812 -23.9812
-8.8163 -8.8163 -8.2080 -8.2080 -8.2080 -8.2080 -8.1553 -8.1553
-8.1553 -8.1553 -8.1553 -8.1553 -8.1553 -8.1553 -8.0176 -8.0176
-8.0176 -8.0176 -7.7980 -7.7980 -7.7772 -7.7772 -7.7063 -7.7063
-7.6252 -7.6252 -7.5100 -7.5100 -7.5100 -7.5100 -7.5100 -7.5100
-7.5100 -7.5100 -7.5098 -7.5098 -7.4321 -7.4321 -7.4321 -7.4321
-7.3126 -7.3126 -7.3126 -7.3126 -7.2863 -7.2863 -7.2863 -7.2863
3.7709 3.7709 3.9266 3.9266 3.9266 3.9266 4.0990 4.0990
4.0992 4.0992 4.0992 4.0992 4.4404 4.4404 4.5620 4.5620
4.5702 4.5702 4.5702 4.5702 4.5702 4.5702 4.5702 4.5702
4.5939 4.5939 4.6755 4.6755 4.7223 4.7223 4.7223 4.7223
5.0376 5.0376 5.0376 5.0376 5.0376 5.0376 5.0376 5.0376
5.1107 5.1107 5.1107 5.1107 5.1852 5.1852 5.1852 5.1852
5.4602 5.4602 5.5430 5.5430 5.6430 5.6430 5.8678 5.8678
5.8678 5.8678 5.8678 5.8678 5.8678 5.8678 5.9178 5.9178
5.9178 5.9178 6.4151 6.4151 6.4551 6.4551 6.4656 6.4656
6.4801 6.4801 6.4801 6.4801 6.4801 6.4801 6.4801 6.4801
6.8051 6.8051 6.8109 6.8109 6.8109 6.8109 7.0308 7.0308
7.0308 7.0308 7.0308 7.0308 7.0308 7.0308 7.0517 7.0517
7.0517 7.0517 7.1074 7.1074 7.1074 7.1074 7.1281 7.1281
7.1281 7.1281 7.1416 7.1416 7.1416 7.1416 7.2061 7.2061
7.2061 7.2061 7.5015 7.5015 7.7653 7.7653 7.7929 7.7929
7.7929 7.7929 7.9109 7.9109 8.1469 8.1469 8.1469 8.1469
8.2427 8.2427 8.2427 8.2427 8.4956 8.4956 8.4956 8.4956
8.4956 8.4956 8.4956 8.4956 8.5282 8.5282 9.0291 9.0291
k = 0.0000-0.5000 0.0000 ( 17716 PWs) bands (ev):
-47.8407 -47.8407 -47.8342 -47.8342 -47.8342 -47.8342 -47.8285 -47.8285
-47.8073 -47.8073 -47.8073 -47.8073 -47.8044 -47.8044 -47.8044 -47.8044
-47.8044 -47.8044 -47.8044 -47.8044 -47.8012 -47.8012 -47.8012 -47.8012
-24.2845 -24.2845 -24.2845 -24.2845 -24.2788 -24.2788 -24.2788 -24.2788
-24.2788 -24.2788 -24.2788 -24.2788 -24.2735 -24.2735 -24.2735 -24.2735
-24.1455 -24.1455 -24.1455 -24.1455 -24.1384 -24.1384 -24.1369 -24.1369
-24.0524 -24.0524 -24.0524 -24.0524 -24.0524 -24.0524 -24.0524 -24.0524
-24.0494 -24.0494 -24.0494 -24.0494 -24.0462 -24.0462 -24.0462 -24.0462
-24.0151 -24.0151 -24.0132 -24.0132 -24.0085 -24.0085 -24.0085 -24.0085
-23.9937 -23.9937 -23.9937 -23.9937 -23.9910 -23.9910 -23.9910 -23.9910
-23.9898 -23.9898 -23.9898 -23.9898 -23.9898 -23.9898 -23.9898 -23.9898
-23.9450 -23.9450 -23.9328 -23.9328 -23.9328 -23.9328 -23.9212 -23.9212
-8.8834 -8.8834 -8.3976 -8.3976 -8.3976 -8.3976 -8.1108 -8.1108
-8.1108 -8.1108 -7.9650 -7.9650 -7.8849 -7.8849 -7.8849 -7.8849
-7.8849 -7.8849 -7.8849 -7.8849 -7.7511 -7.7511 -7.7511 -7.7511
-7.5451 -7.5451 -7.5451 -7.5451 -7.5420 -7.5420 -7.5420 -7.5420
-7.5420 -7.5420 -7.5420 -7.5420 -7.4511 -7.4511 -7.4511 -7.4511
-7.3634 -7.3634 -7.3619 -7.3619 -7.3619 -7.3619 -7.2610 -7.2610
3.7491 3.7491 3.8958 3.8958 3.8958 3.8958 4.0404 4.0404
4.4560 4.4560 4.4560 4.4560 4.4560 4.4560 4.4560 4.4560
4.6159 4.6159 4.6159 4.6159 4.6571 4.6571 4.7232 4.7232
4.7232 4.7232 4.7866 4.7866 4.7866 4.7866 4.7866 4.7866
4.7866 4.7866 4.8086 4.8086 4.8086 4.8086 5.0692 5.0692
5.0692 5.0692 5.3254 5.3254 5.3254 5.3254 5.3475 5.3475
5.3601 5.3601 5.5750 5.5750 5.5750 5.5750 5.6634 5.6634
5.6634 5.6634 5.7259 5.7259 5.7259 5.7259 5.7259 5.7259
5.7259 5.7259 5.9013 5.9013 5.9013 5.9013 6.1754 6.1754
6.1754 6.1754 6.2864 6.2864 6.4993 6.4993 6.8289 6.8289
6.8289 6.8289 6.8289 6.8289 6.8289 6.8289 6.9742 6.9742
6.9742 6.9742 7.0200 7.0200 7.0200 7.0200 7.1721 7.1721
7.1721 7.1721 7.2438 7.2438 7.3906 7.3906 7.3906 7.3906
7.3906 7.3906 7.3906 7.3906 7.5289 7.5289 7.5289 7.5289
7.6959 7.6959 7.6959 7.6959 7.7169 7.7169 7.7169 7.7169
7.7739 7.7739 8.1088 8.1088 8.1088 8.1088 8.1503 8.1503
8.2284 8.2284 8.2284 8.2284 8.2284 8.2284 8.2284 8.2284
8.3791 8.3791 8.4042 8.4042 8.4042 8.4042 8.9588 8.9588
k = 0.0000-0.5000-0.5175 ( 17628 PWs) bands (ev):
-47.8294 -47.8294 -47.8294 -47.8294 -47.8244 -47.8244 -47.8244 -47.8244
-47.8244 -47.8244 -47.8244 -47.8244 -47.8190 -47.8190 -47.8190 -47.8190
-47.7942 -47.7942 -47.7942 -47.7942 -47.7941 -47.7941 -47.7941 -47.7941
-24.3869 -24.3869 -24.3869 -24.3869 -24.3866 -24.3866 -24.3866 -24.3866
-24.1205 -24.1205 -24.1205 -24.1205 -24.1205 -24.1205 -24.1205 -24.1205
-24.1175 -24.1175 -24.1175 -24.1175 -24.1098 -24.1098 -24.1098 -24.1098
-24.0553 -24.0553 -24.0553 -24.0553 -24.0523 -24.0523 -24.0523 -24.0523
-24.0523 -24.0523 -24.0523 -24.0523 -24.0514 -24.0514 -24.0514 -24.0514
-24.0091 -24.0091 -24.0091 -24.0091 -24.0079 -24.0079 -24.0079 -24.0079
-24.0019 -24.0019 -24.0019 -24.0019 -23.9985 -23.9985 -23.9985 -23.9985
-23.9975 -23.9975 -23.9975 -23.9975 -23.9946 -23.9946 -23.9946 -23.9946
-23.9946 -23.9946 -23.9946 -23.9946 -23.9943 -23.9943 -23.9943 -23.9943
-8.6267 -8.6267 -8.6267 -8.6267 -8.1829 -8.1829 -8.1829 -8.1829
-8.1829 -8.1829 -8.1829 -8.1829 -7.9307 -7.9307 -7.9307 -7.9307
-7.9183 -7.9183 -7.9183 -7.9182 -7.7812 -7.7812 -7.7812 -7.7812
-7.4907 -7.4907 -7.4907 -7.4907 -7.4697 -7.4697 -7.4697 -7.4697
-7.4697 -7.4697 -7.4697 -7.4697 -7.3991 -7.3991 -7.3991 -7.3991
-7.3762 -7.3762 -7.3762 -7.3762 -7.3751 -7.3751 -7.3751 -7.3751
4.0908 4.0908 4.0908 4.0908 4.1873 4.1873 4.1873 4.1873
4.2103 4.2103 4.2103 4.2103 4.2103 4.2103 4.2103 4.2103
4.3607 4.3607 4.3607 4.3607 4.4021 4.4021 4.4021 4.4021
4.7133 4.7133 4.7133 4.7133 4.8269 4.8269 4.8269 4.8269
4.8269 4.8269 4.8269 4.8269 5.0119 5.0119 5.0119 5.0119
5.0664 5.0664 5.0664 5.0664 5.1032 5.1032 5.1032 5.1032
5.4662 5.4662 5.4662 5.4662 5.7178 5.7178 5.7178 5.7178
5.9290 5.9290 5.9290 5.9290 6.2896 6.2896 6.2896 6.2896
6.3107 6.3107 6.3107 6.3107 6.3107 6.3107 6.3107 6.3107
6.5485 6.5485 6.5485 6.5485 6.5559 6.5559 6.5559 6.5559
6.5642 6.5642 6.5642 6.5642 6.9199 6.9199 6.9199 6.9199
6.9199 6.9199 6.9199 6.9199 7.0266 7.0266 7.0266 7.0266
7.0914 7.0914 7.0914 7.0914 7.2784 7.2784 7.2784 7.2784
7.2784 7.2784 7.2784 7.2784 7.4105 7.4105 7.4105 7.4105
7.5733 7.5733 7.5733 7.5733 7.6709 7.6709 7.6709 7.6709
8.0190 8.0190 8.0190 8.0190 8.0912 8.0912 8.0912 8.0912
8.0912 8.0912 8.0912 8.0912 8.1628 8.1628 8.1628 8.1628
8.3141 8.3141 8.3141 8.3141 8.8278 8.8278 8.8278 8.8278
k =-0.5000-0.5000 0.0000 ( 17616 PWs) bands (ev):
-47.8388 -47.8388 -47.8388 -47.8388 -47.8300 -47.8300 -47.8300 -47.8300
-47.8063 -47.8063 -47.8063 -47.8063 -47.8063 -47.8063 -47.8063 -47.8063
-47.8019 -47.8019 -47.8019 -47.8019 -47.8019 -47.8019 -47.8019 -47.8019
-24.2848 -24.2848 -24.2848 -24.2848 -24.2848 -24.2848 -24.2848 -24.2848
-24.2726 -24.2726 -24.2726 -24.2726 -24.2726 -24.2726 -24.2726 -24.2726
-24.1636 -24.1636 -24.1636 -24.1636 -24.1058 -24.1058 -24.1057 -24.1057
-24.0657 -24.0657 -24.0657 -24.0657 -24.0657 -24.0657 -24.0657 -24.0657
-24.0479 -24.0479 -24.0479 -24.0479 -24.0245 -24.0245 -24.0245 -24.0245
-24.0245 -24.0245 -24.0245 -24.0245 -24.0098 -24.0098 -24.0098 -24.0098
-24.0098 -24.0098 -24.0098 -24.0098 -23.9887 -23.9887 -23.9887 -23.9887
-23.9822 -23.9822 -23.9822 -23.9822 -23.9822 -23.9822 -23.9822 -23.9822
-23.9414 -23.9414 -23.9414 -23.9414 -23.9244 -23.9244 -23.9244 -23.9244
-8.7441 -8.7441 -8.7441 -8.7441 -8.0600 -8.0600 -8.0600 -8.0600
-8.0464 -8.0464 -8.0464 -8.0464 -8.0464 -8.0464 -8.0464 -8.0464
-7.7307 -7.7307 -7.7307 -7.7307 -7.7307 -7.7307 -7.7307 -7.7307
-7.6265 -7.6265 -7.6265 -7.6265 -7.6265 -7.6265 -7.6265 -7.6265
-7.4518 -7.4518 -7.4518 -7.4518 -7.4518 -7.4518 -7.4518 -7.4518
-7.4458 -7.4458 -7.4458 -7.4458 -7.2461 -7.2461 -7.2461 -7.2461
3.5921 3.5921 3.5921 3.5921 4.3125 4.3125 4.3125 4.3125
4.5735 4.5735 4.5735 4.5735 4.5735 4.5735 4.5735 4.5735
4.6214 4.6214 4.6214 4.6214 4.6214 4.6214 4.6214 4.6214
4.6257 4.6257 4.6257 4.6257 4.6257 4.6257 4.6257 4.6257
4.9705 4.9705 4.9705 4.9705 5.1044 5.1044 5.1044 5.1044
5.1044 5.1044 5.1044 5.1044 5.3032 5.3032 5.3032 5.3032
5.3401 5.3401 5.3401 5.3401 5.3401 5.3401 5.3401 5.3401
5.3882 5.3882 5.3882 5.3882 6.0883 6.0883 6.0883 6.0883
6.0883 6.0883 6.0883 6.0883 6.1345 6.1345 6.1345 6.1345
6.4568 6.4568 6.4568 6.4568 6.4568 6.4568 6.4568 6.4568
6.7559 6.7559 6.7559 6.7559 6.7926 6.7926 6.7926 6.7926
6.7926 6.7926 6.7926 6.7926 7.1221 7.1221 7.1221 7.1221
7.1221 7.1221 7.1221 7.1221 7.3518 7.3518 7.3518 7.3518
7.4602 7.4602 7.4602 7.4602 7.6301 7.6301 7.6301 7.6301
7.6301 7.6301 7.6301 7.6301 7.8737 7.8737 7.8737 7.8737
7.8737 7.8737 7.8737 7.8737 8.0694 8.0694 8.0694 8.0694
8.0924 8.0924 8.0924 8.0924 8.4924 8.4924 8.4924 8.4924
8.4924 8.4924 8.4924 8.4924 8.7967 8.7967 8.7967 8.7967
k =-0.5000-0.5000-0.5175 ( 17656 PWs) bands (ev):
-47.8281 -47.8281 -47.8281 -47.8281 -47.8281 -47.8281 -47.8281 -47.8281
-47.8207 -47.8207 -47.8207 -47.8207 -47.8207 -47.8207 -47.8207 -47.8207
-47.7940 -47.7940 -47.7940 -47.7940 -47.7940 -47.7940 -47.7940 -47.7940
-24.3910 -24.3910 -24.3910 -24.3910 -24.3822 -24.3822 -24.3822 -24.3822
-24.1334 -24.1334 -24.1334 -24.1334 -24.1334 -24.1334 -24.1334 -24.1334
-24.0837 -24.0837 -24.0837 -24.0837 -24.0837 -24.0837 -24.0837 -24.0837
-24.0780 -24.0780 -24.0780 -24.0780 -24.0780 -24.0780 -24.0780 -24.0780
-24.0435 -24.0435 -24.0435 -24.0435 -24.0435 -24.0435 -24.0435 -24.0435
-24.0140 -24.0140 -24.0140 -24.0140 -24.0099 -24.0099 -24.0099 -24.0099
-24.0099 -24.0099 -24.0099 -24.0099 -24.0027 -24.0027 -24.0027 -24.0027
-23.9988 -23.9988 -23.9988 -23.9988 -23.9974 -23.9974 -23.9974 -23.9974
-23.9843 -23.9843 -23.9843 -23.9843 -23.9843 -23.9843 -23.9843 -23.9843
-8.4987 -8.4987 -8.4987 -8.4987 -8.4987 -8.4987 -8.4987 -8.4987
-8.0203 -8.0203 -8.0203 -8.0203 -7.8656 -7.8656 -7.8656 -7.8656
-7.8656 -7.8656 -7.8656 -7.8656 -7.7523 -7.7523 -7.7523 -7.7523
-7.5672 -7.5672 -7.5672 -7.5672 -7.5525 -7.5525 -7.5525 -7.5525
-7.5525 -7.5525 -7.5525 -7.5525 -7.3734 -7.3734 -7.3734 -7.3734
-7.3734 -7.3734 -7.3734 -7.3734 -7.2830 -7.2830 -7.2830 -7.2830
3.9146 3.9146 3.9146 3.9146 3.9146 3.9146 3.9146 3.9146
4.1187 4.1187 4.1187 4.1187 4.6523 4.6523 4.6523 4.6523
4.6523 4.6523 4.6523 4.6523 4.6794 4.6794 4.6794 4.6794
4.6794 4.6794 4.6794 4.6794 4.7788 4.7788 4.7788 4.7788
4.8830 4.8830 4.8830 4.8830 5.0268 5.0268 5.0268 5.0268
5.0458 5.0458 5.0459 5.0459 5.0459 5.0459 5.0459 5.0459
5.1980 5.1980 5.1980 5.1980 5.6859 5.6859 5.6859 5.6859
5.6859 5.6859 5.6859 5.6859 6.1630 6.1630 6.1630 6.1630
6.1630 6.1630 6.1630 6.1630 6.4357 6.4357 6.4357 6.4357
6.5682 6.5682 6.5682 6.5682 6.5901 6.5901 6.5901 6.5901
6.6824 6.6824 6.6824 6.6824 6.6824 6.6824 6.6824 6.6824
6.9779 6.9779 6.9779 6.9779 6.9779 6.9779 6.9779 6.9779
7.1344 7.1344 7.1344 7.1344 7.1344 7.1344 7.1344 7.1344
7.3500 7.3500 7.3500 7.3500 7.6381 7.6381 7.6381 7.6381
7.8150 7.8150 7.8150 7.8150 8.0064 8.0064 8.0064 8.0064
8.0181 8.0181 8.0181 8.0181 8.0181 8.0181 8.0181 8.0181
8.0189 8.0189 8.0189 8.0189 8.0189 8.0189 8.0189 8.0189
8.5158 8.5158 8.5158 8.5158 8.5158 8.5158 8.5158 8.5158
highest occupied level (ev): 9.1971
! total energy = -6416.22579996 Ry
total all-electron energy = -48215.026371 Ry
estimated scf accuracy < 6.3E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1445.45534234 Ry
hartree contribution = 1031.51224135 Ry
xc contribution = -802.75571481 Ry
ewald contribution = -3171.16641791 Ry
one-center paw contrib. = -2028.36056625 Ry
convergence has been achieved in 40 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000002 0.00000002 -0.00000017
atom 3 type 2 force = -0.00312808 -0.00312808 0.00000000
atom 4 type 2 force = 0.00312808 0.00312808 0.00000000
atom 5 type 2 force = -0.00312800 0.00312799 -0.00000007
atom 6 type 2 force = 0.00312799 -0.00312800 -0.00000007
atom 7 type 1 force = 0.00000000 0.00000000 0.00000003
atom 8 type 1 force = -0.00000001 -0.00000001 0.00000000
atom 9 type 2 force = -0.00312798 -0.00312798 -0.00000003
atom 10 type 2 force = 0.00312797 0.00312797 -0.00000003
atom 11 type 2 force = -0.00312794 0.00312794 0.00000000
atom 12 type 2 force = 0.00312794 -0.00312794 0.00000000
atom 13 type 1 force = 0.00000000 0.00000000 -0.00000003
atom 14 type 1 force = 0.00000002 0.00000002 0.00000017
atom 15 type 2 force = -0.00312798 -0.00312798 0.00000003
atom 16 type 2 force = 0.00312797 0.00312797 0.00000003
atom 17 type 2 force = -0.00312800 0.00312799 0.00000007
atom 18 type 2 force = 0.00312799 -0.00312800 0.00000007
atom 19 type 1 force = 0.00000000 0.00000000 0.00000000
atom 20 type 1 force = -0.00000001 0.00000001 -0.00000005
atom 21 type 2 force = -0.00312801 -0.00312802 0.00000000
atom 22 type 2 force = 0.00312802 0.00312801 0.00000000
atom 23 type 2 force = -0.00312801 0.00312801 -0.00000009
atom 24 type 2 force = 0.00312800 -0.00312800 -0.00000008
atom 25 type 1 force = 0.00000000 0.00000000 -0.00000006
atom 26 type 1 force = -0.00000002 0.00000002 0.00000000
atom 27 type 2 force = -0.00312793 -0.00312793 -0.00000000
atom 28 type 2 force = 0.00312793 0.00312793 -0.00000000
atom 29 type 2 force = -0.00312801 0.00312801 0.00000000
atom 30 type 2 force = 0.00312796 -0.00312796 0.00000000
atom 31 type 1 force = 0.00000000 0.00000000 0.00000006
atom 32 type 1 force = -0.00000001 0.00000001 0.00000005
atom 33 type 2 force = -0.00312793 -0.00312793 0.00000000
atom 34 type 2 force = 0.00312793 0.00312793 0.00000000
atom 35 type 2 force = -0.00312801 0.00312801 0.00000009
atom 36 type 2 force = 0.00312800 -0.00312800 0.00000008
atom 37 type 1 force = 0.00000000 0.00000000 0.00000000
atom 38 type 1 force = 0.00000001 -0.00000001 -0.00000005
atom 39 type 2 force = -0.00312802 -0.00312801 0.00000000
atom 40 type 2 force = 0.00312801 0.00312802 0.00000000
atom 41 type 2 force = -0.00312800 0.00312800 -0.00000008
atom 42 type 2 force = 0.00312801 -0.00312801 -0.00000009
atom 43 type 1 force = 0.00000000 0.00000000 -0.00000006
atom 44 type 1 force = 0.00000002 -0.00000002 0.00000000
atom 45 type 2 force = -0.00312793 -0.00312793 -0.00000000
atom 46 type 2 force = 0.00312793 0.00312793 -0.00000000
atom 47 type 2 force = -0.00312796 0.00312796 0.00000000
atom 48 type 2 force = 0.00312801 -0.00312801 0.00000000
atom 49 type 1 force = 0.00000000 0.00000000 0.00000006
atom 50 type 1 force = 0.00000001 -0.00000001 0.00000005
atom 51 type 2 force = -0.00312793 -0.00312793 0.00000000
atom 52 type 2 force = 0.00312793 0.00312793 0.00000000
atom 53 type 2 force = -0.00312800 0.00312800 0.00000008
atom 54 type 2 force = 0.00312801 -0.00312801 0.00000009
atom 55 type 1 force = 0.00000000 0.00000000 0.00000000
atom 56 type 1 force = -0.00000002 -0.00000002 -0.00000017
atom 57 type 2 force = -0.00312808 -0.00312808 0.00000000
atom 58 type 2 force = 0.00312808 0.00312808 0.00000000
atom 59 type 2 force = -0.00312799 0.00312800 -0.00000007
atom 60 type 2 force = 0.00312800 -0.00312799 -0.00000007
atom 61 type 1 force = 0.00000000 0.00000000 -0.00000004
atom 62 type 1 force = 0.00000001 0.00000001 0.00000000
atom 63 type 2 force = -0.00312797 -0.00312797 -0.00000003
atom 64 type 2 force = 0.00312798 0.00312798 -0.00000003
atom 65 type 2 force = -0.00312794 0.00312794 0.00000000
atom 66 type 2 force = 0.00312794 -0.00312794 0.00000000
atom 67 type 1 force = 0.00000000 0.00000000 0.00000004
atom 68 type 1 force = -0.00000002 -0.00000002 0.00000017
atom 69 type 2 force = -0.00312797 -0.00312797 0.00000003
atom 70 type 2 force = 0.00312798 0.00312798 0.00000003
atom 71 type 2 force = -0.00312799 0.00312800 0.00000007
atom 72 type 2 force = 0.00312800 -0.00312799 0.00000007
Total force = 0.030648 Total SCF correction = 0.000015
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -253.17
-0.00173760 -0.00000000 0.00000000 -255.61 -0.00 0.00
-0.00000000 -0.00173760 0.00000000 -0.00 -255.61 0.00
0.00000000 0.00000000 -0.00168784 0.00 0.00 -248.29
Writing all to output data dir ./tmp/tio2_72_paw.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 2.88s CPU 3.08s WALL ( 1 calls)
electrons : 287.14s CPU 293.66s WALL ( 1 calls)
forces : 1.18s CPU 1.22s WALL ( 1 calls)
stress : 4.26s CPU 4.38s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.73s CPU 1.81s WALL ( 1 calls)
potinit : 0.56s CPU 0.63s WALL ( 1 calls)
hinit0 : 0.05s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 243.01s CPU 248.65s WALL ( 40 calls)
sum_band : 18.91s CPU 19.52s WALL ( 40 calls)
v_of_rho : 1.38s CPU 1.47s WALL ( 41 calls)
newd : 2.71s CPU 2.78s WALL ( 41 calls)
PAW_pot : 21.01s CPU 21.19s WALL ( 41 calls)
mix_rho : 0.45s CPU 0.47s WALL ( 40 calls)
Called by c_bands:
init_us_2 : 4.91s CPU 5.02s WALL ( 249 calls)
cegterg : 227.01s CPU 232.51s WALL ( 122 calls)
Called by *egterg:
cdiaghg : 55.83s CPU 57.10s WALL ( 939 calls)
h_psi : 79.23s CPU 81.24s WALL ( 942 calls)
s_psi : 24.98s CPU 25.19s WALL ( 942 calls)
g_psi : 0.59s CPU 0.61s WALL ( 817 calls)
Called by h_psi:
h_psi:calbec : 21.11s CPU 22.13s WALL ( 942 calls)
vloc_psi : 36.02s CPU 36.82s WALL ( 942 calls)
add_vuspsi : 20.61s CPU 20.78s WALL ( 942 calls)
General routines
calbec : 29.42s CPU 30.88s WALL ( 1113 calls)
fft : 0.48s CPU 0.57s WALL ( 556 calls)
ffts : 0.03s CPU 0.03s WALL ( 81 calls)
fftw : 35.24s CPU 36.00s WALL ( 250952 calls)
interpolate : 0.08s CPU 0.09s WALL ( 41 calls)
Parallel routines
PWSCF : 4m55.85s CPU 5m 2.91s WALL
This run was terminated on: 6: 2:53 20Oct2026
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
최종 개선본 출력 — E = -6416.22579996 Ry · SCF 42회 · 258.2 s · |F|max 0.003128
Program PWSCF v.7.6 starts on 20Oct2026 at 6: 2:53
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 1 nodes
161686 MiB available memory on the printing compute node when the environment starts
Reading input from tio2_72_paw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file Ti.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3D renormalized
file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
Found identity + ( 0.0000 0.0000 0.3333) symmetry
This is a supercell, fractional translations are disabled
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 336 168 47 20009 7072 1031
Max 338 169 48 20013 7074 1035
Sum 6737 3365 941 400209 141459 20653
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 17.3628 a.u.
unit-cell volume = 5057.1379 (a.u.)^3
number of atoms/cell = 72
number of atomic types = 2
number of electrons = 576.00
number of Kohn-Sham states= 288
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 280.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 17.362804 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 0.966152 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.035034 )
PseudoPot. # 1 for Ti read from file:
/home/mino/fq/pseudo/Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 01f69b0d8ba4438b2e03ac6ea4af1c0b
Pseudo is Projector augmented-wave + core cor, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1177 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/home/mino/fq/pseudo/O.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: e99d9cef9b487d1ca56f5b95ecd0fd7a
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ti 12.00 47.86700 Ti( 1.00)
O 6.00 15.99900 O ( 1.00)
8 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ti tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ti tau( 2) = ( 0.2500000 0.2500000 0.1610253 )
3 O tau( 3) = ( 0.1525000 0.1525000 0.0000000 )
4 O tau( 4) = ( 0.3475000 0.3475000 0.0000000 )
5 O tau( 5) = ( 0.4025000 0.0975000 0.1610253 )
6 O tau( 6) = ( 0.0975000 0.4025000 0.1610253 )
7 Ti tau( 7) = ( 0.0000000 0.0000000 0.3220505 )
8 Ti tau( 8) = ( 0.2500000 0.2500000 0.4830758 )
9 O tau( 9) = ( 0.1525000 0.1525000 0.3220505 )
10 O tau( 10) = ( 0.3475000 0.3475000 0.3220505 )
11 O tau( 11) = ( 0.4025000 0.0975000 0.4830758 )
12 O tau( 12) = ( 0.0975000 0.4025000 0.4830758 )
13 Ti tau( 13) = ( 0.0000000 0.0000000 0.6441010 )
14 Ti tau( 14) = ( 0.2500000 0.2500000 0.8051262 )
15 O tau( 15) = ( 0.1525000 0.1525000 0.6441010 )
16 O tau( 16) = ( 0.3475000 0.3475000 0.6441010 )
17 O tau( 17) = ( 0.4025000 0.0975000 0.8051262 )
18 O tau( 18) = ( 0.0975000 0.4025000 0.8051262 )
19 Ti tau( 19) = ( 0.0000000 0.5000000 0.0000000 )
20 Ti tau( 20) = ( 0.2500000 0.7500000 0.1610253 )
21 O tau( 21) = ( 0.1525000 0.6525000 0.0000000 )
22 O tau( 22) = ( 0.3475000 0.8475000 0.0000000 )
23 O tau( 23) = ( 0.4025000 0.5975000 0.1610253 )
24 O tau( 24) = ( 0.0975000 0.9025000 0.1610253 )
25 Ti tau( 25) = ( 0.0000000 0.5000000 0.3220505 )
26 Ti tau( 26) = ( 0.2500000 0.7500000 0.4830758 )
27 O tau( 27) = ( 0.1525000 0.6525000 0.3220505 )
28 O tau( 28) = ( 0.3475000 0.8475000 0.3220505 )
29 O tau( 29) = ( 0.4025000 0.5975000 0.4830758 )
30 O tau( 30) = ( 0.0975000 0.9025000 0.4830758 )
31 Ti tau( 31) = ( 0.0000000 0.5000000 0.6441010 )
32 Ti tau( 32) = ( 0.2500000 0.7500000 0.8051262 )
33 O tau( 33) = ( 0.1525000 0.6525000 0.6441010 )
34 O tau( 34) = ( 0.3475000 0.8475000 0.6441010 )
35 O tau( 35) = ( 0.4025000 0.5975000 0.8051262 )
36 O tau( 36) = ( 0.0975000 0.9025000 0.8051262 )
37 Ti tau( 37) = ( 0.5000000 0.0000000 0.0000000 )
38 Ti tau( 38) = ( 0.7500000 0.2500000 0.1610253 )
39 O tau( 39) = ( 0.6525000 0.1525000 0.0000000 )
40 O tau( 40) = ( 0.8475000 0.3475000 0.0000000 )
41 O tau( 41) = ( 0.9025000 0.0975000 0.1610253 )
42 O tau( 42) = ( 0.5975000 0.4025000 0.1610253 )
43 Ti tau( 43) = ( 0.5000000 0.0000000 0.3220505 )
44 Ti tau( 44) = ( 0.7500000 0.2500000 0.4830758 )
45 O tau( 45) = ( 0.6525000 0.1525000 0.3220505 )
46 O tau( 46) = ( 0.8475000 0.3475000 0.3220505 )
47 O tau( 47) = ( 0.9025000 0.0975000 0.4830758 )
48 O tau( 48) = ( 0.5975000 0.4025000 0.4830758 )
49 Ti tau( 49) = ( 0.5000000 0.0000000 0.6441010 )
50 Ti tau( 50) = ( 0.7500000 0.2500000 0.8051262 )
51 O tau( 51) = ( 0.6525000 0.1525000 0.6441010 )
52 O tau( 52) = ( 0.8475000 0.3475000 0.6441010 )
53 O tau( 53) = ( 0.9025000 0.0975000 0.8051262 )
54 O tau( 54) = ( 0.5975000 0.4025000 0.8051262 )
55 Ti tau( 55) = ( 0.5000000 0.5000000 0.0000000 )
56 Ti tau( 56) = ( 0.7500000 0.7500000 0.1610253 )
57 O tau( 57) = ( 0.6525000 0.6525000 0.0000000 )
58 O tau( 58) = ( 0.8475000 0.8475000 0.0000000 )
59 O tau( 59) = ( 0.9025000 0.5975000 0.1610253 )
60 O tau( 60) = ( 0.5975000 0.9025000 0.1610253 )
61 Ti tau( 61) = ( 0.5000000 0.5000000 0.3220505 )
62 Ti tau( 62) = ( 0.7500000 0.7500000 0.4830758 )
63 O tau( 63) = ( 0.6525000 0.6525000 0.3220505 )
64 O tau( 64) = ( 0.8475000 0.8475000 0.3220505 )
65 O tau( 65) = ( 0.9025000 0.5975000 0.4830758 )
66 O tau( 66) = ( 0.5975000 0.9025000 0.4830758 )
67 Ti tau( 67) = ( 0.5000000 0.5000000 0.6441010 )
68 Ti tau( 68) = ( 0.7500000 0.7500000 0.8051262 )
69 O tau( 69) = ( 0.6525000 0.6525000 0.6441010 )
70 O tau( 70) = ( 0.8475000 0.8475000 0.6441010 )
71 O tau( 71) = ( 0.9025000 0.5975000 0.8051262 )
72 O tau( 72) = ( 0.5975000 0.9025000 0.8051262 )
number of k points= 6
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5175172), wk = 0.2500000
k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.5000000
k( 4) = ( 0.0000000 -0.5000000 -0.5175172), wk = 0.5000000
k( 5) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000
k( 6) = ( -0.5000000 -0.5000000 -0.5175172), wk = 0.2500000
Dense grid: 400209 G-vectors FFT dimensions: ( 96, 96, 90)
Smooth grid: 141459 G-vectors FFT dimensions: ( 72, 72, 64)
Estimated max dynamical RAM per process > 91.64 MB
Estimated total dynamical RAM > 3.48 GB
Check: negative core charge= -0.000025
Initial potential from superposition of free atoms
starting charge 575.9644, renormalised to 576.0000
Starting wfcs are 432 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 2.8 secs
Self-consistent Calculation
iteration # 1 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 6.3 secs
total energy = -6402.69653864 Ry
estimated scf accuracy < 37.31311698 Ry
iteration # 2 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 6.48E-03, avg # of iterations = 7.5
total cpu time spent up to now is 12.5 secs
total energy = -6412.73736208 Ry
estimated scf accuracy < 1.08120112 Ry
iteration # 3 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.88E-04, avg # of iterations = 20.0
total cpu time spent up to now is 28.4 secs
total energy = -6413.91907369 Ry
estimated scf accuracy < 41.84913151 Ry
iteration # 4 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.88E-04, avg # of iterations = 14.2
total cpu time spent up to now is 38.5 secs
total energy = -6414.00288753 Ry
estimated scf accuracy < 4.10430111 Ry
iteration # 5 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.88E-04, avg # of iterations = 9.2
total cpu time spent up to now is 47.9 secs
total energy = -6416.35517212 Ry
estimated scf accuracy < 5.60960445 Ry
iteration # 6 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.88E-04, avg # of iterations = 4.0
total cpu time spent up to now is 52.4 secs
total energy = -6415.88403233 Ry
estimated scf accuracy < 2.80463737 Ry
iteration # 7 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.88E-04, avg # of iterations = 5.7
total cpu time spent up to now is 58.0 secs
total energy = -6416.11835463 Ry
estimated scf accuracy < 0.62215358 Ry
iteration # 8 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.08E-04, avg # of iterations = 6.3
total cpu time spent up to now is 63.0 secs
total energy = -6416.19319138 Ry
estimated scf accuracy < 0.25658800 Ry
iteration # 9 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 4.45E-05, avg # of iterations = 7.2
total cpu time spent up to now is 67.8 secs
total energy = -6416.19421661 Ry
estimated scf accuracy < 0.15425340 Ry
iteration # 10 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.68E-05, avg # of iterations = 6.2
total cpu time spent up to now is 72.6 secs
total energy = -6416.20778269 Ry
estimated scf accuracy < 0.05224830 Ry
iteration # 11 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.07E-06, avg # of iterations = 6.8
total cpu time spent up to now is 78.4 secs
total energy = -6416.22221192 Ry
estimated scf accuracy < 0.00751582 Ry
iteration # 12 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.30E-06, avg # of iterations = 7.7
total cpu time spent up to now is 84.8 secs
total energy = -6416.22578047 Ry
estimated scf accuracy < 0.00112114 Ry
iteration # 13 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.95E-07, avg # of iterations = 7.0
total cpu time spent up to now is 90.1 secs
total energy = -6416.22542277 Ry
estimated scf accuracy < 0.00144817 Ry
iteration # 14 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.95E-07, avg # of iterations = 7.0
total cpu time spent up to now is 96.3 secs
total energy = -6416.22578794 Ry
estimated scf accuracy < 0.00016694 Ry
iteration # 15 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.90E-08, avg # of iterations = 10.0
total cpu time spent up to now is 105.1 secs
total energy = -6416.22584598 Ry
estimated scf accuracy < 0.00045059 Ry
iteration # 16 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.90E-08, avg # of iterations = 1.8
total cpu time spent up to now is 108.7 secs
total energy = -6416.22576136 Ry
estimated scf accuracy < 0.00032417 Ry
iteration # 17 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.90E-08, avg # of iterations = 6.5
total cpu time spent up to now is 113.7 secs
total energy = -6416.22579105 Ry
estimated scf accuracy < 0.00008667 Ry
iteration # 18 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.50E-08, avg # of iterations = 3.0
total cpu time spent up to now is 117.7 secs
total energy = -6416.22578403 Ry
estimated scf accuracy < 0.00007752 Ry
iteration # 19 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.35E-08, avg # of iterations = 5.0
total cpu time spent up to now is 122.1 secs
total energy = -6416.22577239 Ry
estimated scf accuracy < 0.00004100 Ry
iteration # 20 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 7.12E-09, avg # of iterations = 8.7
total cpu time spent up to now is 129.7 secs
total energy = -6416.22580345 Ry
estimated scf accuracy < 0.00002257 Ry
iteration # 21 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.92E-09, avg # of iterations = 2.3
total cpu time spent up to now is 133.5 secs
total energy = -6416.22579991 Ry
estimated scf accuracy < 0.00001872 Ry
iteration # 22 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.25E-09, avg # of iterations = 2.0
total cpu time spent up to now is 137.1 secs
total energy = -6416.22580041 Ry
estimated scf accuracy < 0.00000995 Ry
iteration # 23 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.73E-09, avg # of iterations = 1.7
total cpu time spent up to now is 140.6 secs
total energy = -6416.22579616 Ry
estimated scf accuracy < 0.00000946 Ry
iteration # 24 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 8.0
total cpu time spent up to now is 147.3 secs
total energy = -6416.22580029 Ry
estimated scf accuracy < 0.00000168 Ry
iteration # 25 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.92E-10, avg # of iterations = 7.5
total cpu time spent up to now is 153.2 secs
total energy = -6416.22580019 Ry
estimated scf accuracy < 0.00000333 Ry
iteration # 26 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.92E-10, avg # of iterations = 1.7
total cpu time spent up to now is 156.8 secs
total energy = -6416.22579925 Ry
estimated scf accuracy < 0.00000222 Ry
iteration # 27 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.92E-10, avg # of iterations = 8.2
total cpu time spent up to now is 163.5 secs
total energy = -6416.22579995 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 28 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.58E-11, avg # of iterations = 11.2
total cpu time spent up to now is 171.7 secs
total energy = -6416.22579992 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 29 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.58E-11, avg # of iterations = 6.3
total cpu time spent up to now is 177.5 secs
total energy = -6416.22579992 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 30 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.20E-12, avg # of iterations = 10.8
total cpu time spent up to now is 187.1 secs
total energy = -6416.22579997 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 31 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.20E-12, avg # of iterations = 5.5
total cpu time spent up to now is 191.7 secs
total energy = -6416.22579991 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 32 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.20E-12, avg # of iterations = 9.7
total cpu time spent up to now is 200.6 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 33 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.93E-12, avg # of iterations = 5.8
total cpu time spent up to now is 205.1 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 34 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 2.89E-12, avg # of iterations = 3.3
total cpu time spent up to now is 209.2 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 5.3E-09 Ry
iteration # 35 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.23E-13, avg # of iterations = 10.7
total cpu time spent up to now is 218.1 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 1.0E-08 Ry
iteration # 36 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 9.23E-13, avg # of iterations = 5.7
total cpu time spent up to now is 222.9 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 1.9E-09 Ry
iteration # 37 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.32E-13, avg # of iterations = 9.8
total cpu time spent up to now is 231.8 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 4.3E-09 Ry
iteration # 38 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.32E-13, avg # of iterations = 1.8
total cpu time spent up to now is 235.4 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 4.5E-09 Ry
iteration # 39 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.32E-13, avg # of iterations = 2.7
total cpu time spent up to now is 239.2 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 2.3E-09 Ry
iteration # 40 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 3.32E-13, avg # of iterations = 4.2
total cpu time spent up to now is 243.5 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 41 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.96E-13, avg # of iterations = 9.8
total cpu time spent up to now is 252.1 secs
total energy = -6416.22579996 Ry
estimated scf accuracy < 1.5E-09 Ry
iteration # 42 ecut= 35.00 Ry beta= 0.40
Davidson diagonalization with overlap
ethr = 1.96E-13, avg # of iterations = 2.0
total cpu time spent up to now is 255.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 17731 PWs) bands (ev):
-47.8427 -47.8349 -47.8349 -47.8343 -47.8343 -47.8343 -47.8343 -47.8260
-47.8090 -47.8090 -47.8043 -47.8043 -47.8043 -47.8043 -47.8043 -47.8043
-47.8043 -47.8043 -47.8043 -47.8043 -47.8043 -47.8043 -47.7999 -47.7999
-24.2852 -24.2852 -24.2852 -24.2852 -24.2852 -24.2852 -24.2852 -24.2852
-24.2798 -24.2798 -24.2718 -24.2718 -24.2718 -24.2718 -24.2653 -24.2653
-24.1699 -24.1699 -24.1576 -24.1576 -24.1052 -24.1052 -24.1052 -24.1052
-24.0695 -24.0695 -24.0695 -24.0695 -24.0621 -24.0621 -24.0621 -24.0621
-24.0483 -24.0483 -24.0483 -24.0483 -24.0248 -24.0248 -24.0248 -24.0248
-24.0248 -24.0248 -24.0248 -24.0248 -24.0098 -24.0098 -24.0098 -24.0098
-24.0098 -24.0098 -24.0098 -24.0098 -23.9918 -23.9918 -23.9850 -23.9850
-23.9840 -23.9840 -23.9840 -23.9840 -23.9808 -23.9808 -23.9808 -23.9808
-23.9499 -23.9331 -23.9331 -23.9330 -23.9330 -23.9330 -23.9330 -23.9163
-9.0980 -8.4336 -8.4336 -8.3585 -8.3585 -8.3585 -8.3585 -8.1723
-8.1723 -7.9551 -7.9551 -7.9551 -7.9551 -7.9551 -7.9551 -7.9551
-7.9551 -7.9323 -7.7470 -7.7470 -7.7470 -7.7470 -7.6761 -7.6761
-7.6761 -7.6761 -7.5758 -7.5758 -7.5758 -7.5758 -7.5320 -7.5320
-7.4752 -7.4752 -7.4752 -7.4752 -7.4752 -7.4752 -7.4752 -7.4752
-7.4175 -7.4175 -7.4175 -7.4175 -7.3099 -7.3099 -7.1799 -7.1799
3.3767 3.6107 3.6107 3.8041 4.2412 4.2412 4.2412 4.2412
4.2429 4.4192 4.4192 4.4192 4.4192 4.5123 4.5123 4.5123
4.5123 4.5965 4.5965 4.6112 4.6112 4.6112 4.6112 4.6112
4.6112 4.6112 4.6112 4.6482 4.6482 4.9362 4.9362 4.9362
4.9362 4.9362 4.9362 4.9362 4.9362 5.1445 5.1445 5.1445
5.1445 5.2545 5.2545 5.3282 5.3282 5.3846 5.3846 5.3853
5.3853 5.3853 5.3853 5.4719 5.4719 5.6930 5.6930 5.6930
5.6930 5.6930 5.6930 5.6930 5.6930 5.8863 5.8863 5.8863
5.8863 5.9474 5.9474 5.9474 5.9474 6.0825 6.0825 6.1400
6.1400 6.1400 6.1400 6.2996 6.2996 6.5018 6.5018 6.5018
6.5018 6.5018 6.5018 6.5018 6.5018 6.6365 6.6365 6.8922
6.8922 6.8922 6.8922 7.0099 7.0099 7.1620 7.1620 7.1620
7.1620 7.1992 7.3746 7.3746 7.3746 7.3746 7.3746 7.3746
7.3746 7.3746 7.5513 7.5513 7.5513 7.5513 7.6194 7.6194
7.6194 7.6194 7.6355 7.6355 7.6355 7.6355 7.8632 7.8632
8.1245 8.1245 8.1810 8.1810 8.1810 8.1810 8.1810 8.1810
8.1810 8.1810 8.2007 8.2007 8.2071 8.2071 8.2071 8.2071
8.4505 8.4505 8.4505 8.4505 8.5077 8.7621 8.7621 9.1971
k = 0.0000 0.0000-0.5175 ( 17768 PWs) bands (ev):
-47.8318 -47.8318 -47.8246 -47.8246 -47.8245 -47.8245 -47.8244 -47.8244
-47.8244 -47.8244 -47.8244 -47.8244 -47.8244 -47.8244 -47.8171 -47.8171
-47.7945 -47.7945 -47.7944 -47.7944 -47.7944 -47.7943 -47.7942 -47.7942
-24.3924 -24.3924 -24.3924 -24.3924 -24.3814 -24.3814 -24.3806 -24.3806
-24.1389 -24.1389 -24.1389 -24.1389 -24.1279 -24.1279 -24.1279 -24.1279
-24.0885 -24.0885 -24.0885 -24.0885 -24.0885 -24.0885 -24.0885 -24.0885
-24.0685 -24.0685 -24.0685 -24.0685 -24.0685 -24.0685 -24.0685 -24.0685
-24.0624 -24.0624 -24.0480 -24.0480 -24.0480 -24.0480 -24.0345 -24.0345
-24.0154 -24.0154 -24.0130 -24.0130 -24.0099 -24.0099 -24.0099 -24.0099
-24.0099 -24.0099 -24.0099 -24.0099 -24.0038 -24.0038 -24.0038 -24.0037
-23.9997 -23.9997 -23.9982 -23.9982 -23.9966 -23.9966 -23.9966 -23.9966
-23.9875 -23.9875 -23.9875 -23.9875 -23.9812 -23.9812 -23.9812 -23.9812
-8.8163 -8.8163 -8.2080 -8.2080 -8.2080 -8.2080 -8.1553 -8.1553
-8.1553 -8.1553 -8.1553 -8.1553 -8.1553 -8.1553 -8.0176 -8.0176
-8.0176 -8.0176 -7.7980 -7.7980 -7.7772 -7.7772 -7.7063 -7.7063
-7.6252 -7.6252 -7.5100 -7.5100 -7.5100 -7.5100 -7.5100 -7.5100
-7.5100 -7.5100 -7.5098 -7.5098 -7.4321 -7.4321 -7.4321 -7.4321
-7.3126 -7.3126 -7.3126 -7.3126 -7.2863 -7.2863 -7.2863 -7.2863
3.7709 3.7709 3.9266 3.9266 3.9266 3.9266 4.0990 4.0990
4.0992 4.0992 4.0992 4.0992 4.4404 4.4404 4.5620 4.5620
4.5702 4.5702 4.5702 4.5702 4.5702 4.5702 4.5702 4.5702
4.5939 4.5939 4.6755 4.6755 4.7223 4.7223 4.7223 4.7223
5.0376 5.0376 5.0376 5.0376 5.0376 5.0376 5.0376 5.0376
5.1107 5.1107 5.1107 5.1107 5.1852 5.1852 5.1852 5.1852
5.4602 5.4602 5.5430 5.5430 5.6430 5.6430 5.8678 5.8678
5.8678 5.8678 5.8678 5.8678 5.8678 5.8678 5.9178 5.9178
5.9178 5.9178 6.4151 6.4151 6.4551 6.4551 6.4656 6.4656
6.4801 6.4801 6.4801 6.4801 6.4801 6.4801 6.4801 6.4801
6.8051 6.8051 6.8109 6.8109 6.8109 6.8109 7.0308 7.0308
7.0308 7.0308 7.0308 7.0308 7.0308 7.0308 7.0517 7.0517
7.0517 7.0517 7.1074 7.1074 7.1074 7.1074 7.1281 7.1281
7.1281 7.1281 7.1416 7.1416 7.1416 7.1416 7.2061 7.2061
7.2061 7.2061 7.5014 7.5015 7.7653 7.7653 7.7929 7.7929
7.7929 7.7929 7.9109 7.9109 8.1469 8.1469 8.1469 8.1469
8.2427 8.2427 8.2427 8.2427 8.4956 8.4956 8.4956 8.4956
8.4956 8.4956 8.4956 8.4956 8.5282 8.5282 9.0291 9.0291
k = 0.0000-0.5000 0.0000 ( 17716 PWs) bands (ev):
-47.8407 -47.8407 -47.8342 -47.8342 -47.8342 -47.8342 -47.8285 -47.8285
-47.8073 -47.8073 -47.8073 -47.8073 -47.8044 -47.8044 -47.8044 -47.8044
-47.8044 -47.8044 -47.8044 -47.8044 -47.8012 -47.8012 -47.8012 -47.8012
-24.2845 -24.2845 -24.2845 -24.2845 -24.2788 -24.2788 -24.2788 -24.2788
-24.2788 -24.2788 -24.2788 -24.2788 -24.2735 -24.2735 -24.2735 -24.2735
-24.1455 -24.1455 -24.1455 -24.1455 -24.1384 -24.1384 -24.1369 -24.1369
-24.0524 -24.0524 -24.0524 -24.0524 -24.0524 -24.0524 -24.0524 -24.0524
-24.0494 -24.0494 -24.0494 -24.0494 -24.0462 -24.0462 -24.0462 -24.0462
-24.0151 -24.0151 -24.0132 -24.0132 -24.0085 -24.0085 -24.0085 -24.0085
-23.9937 -23.9937 -23.9937 -23.9937 -23.9910 -23.9910 -23.9910 -23.9910
-23.9898 -23.9898 -23.9898 -23.9898 -23.9898 -23.9898 -23.9898 -23.9898
-23.9450 -23.9450 -23.9328 -23.9328 -23.9328 -23.9328 -23.9212 -23.9212
-8.8834 -8.8834 -8.3976 -8.3976 -8.3976 -8.3976 -8.1108 -8.1108
-8.1108 -8.1108 -7.9650 -7.9650 -7.8849 -7.8849 -7.8849 -7.8849
-7.8849 -7.8849 -7.8849 -7.8849 -7.7511 -7.7511 -7.7511 -7.7511
-7.5451 -7.5451 -7.5451 -7.5451 -7.5420 -7.5420 -7.5420 -7.5420
-7.5420 -7.5420 -7.5420 -7.5420 -7.4511 -7.4511 -7.4511 -7.4511
-7.3634 -7.3634 -7.3619 -7.3619 -7.3619 -7.3619 -7.2610 -7.2610
3.7491 3.7491 3.8958 3.8958 3.8958 3.8958 4.0404 4.0404
4.4560 4.4560 4.4560 4.4560 4.4560 4.4560 4.4560 4.4560
4.6159 4.6159 4.6159 4.6159 4.6571 4.6571 4.7232 4.7232
4.7232 4.7232 4.7866 4.7866 4.7866 4.7866 4.7866 4.7866
4.7866 4.7866 4.8086 4.8086 4.8086 4.8086 5.0692 5.0692
5.0692 5.0692 5.3254 5.3254 5.3254 5.3254 5.3475 5.3475
5.3601 5.3601 5.5750 5.5750 5.5750 5.5750 5.6634 5.6634
5.6634 5.6634 5.7259 5.7259 5.7259 5.7259 5.7259 5.7259
5.7259 5.7259 5.9013 5.9013 5.9013 5.9013 6.1754 6.1754
6.1754 6.1754 6.2864 6.2864 6.4993 6.4993 6.8289 6.8289
6.8289 6.8289 6.8289 6.8289 6.8289 6.8289 6.9742 6.9742
6.9742 6.9742 7.0200 7.0200 7.0200 7.0200 7.1721 7.1721
7.1721 7.1721 7.2438 7.2438 7.3906 7.3906 7.3906 7.3906
7.3906 7.3906 7.3906 7.3906 7.5289 7.5289 7.5289 7.5289
7.6959 7.6959 7.6959 7.6959 7.7169 7.7169 7.7169 7.7169
7.7739 7.7739 8.1088 8.1088 8.1088 8.1088 8.1503 8.1503
8.2284 8.2284 8.2284 8.2284 8.2284 8.2284 8.2284 8.2284
8.3791 8.3791 8.4042 8.4042 8.4042 8.4042 8.9588 8.9588
k = 0.0000-0.5000-0.5175 ( 17628 PWs) bands (ev):
-47.8294 -47.8294 -47.8294 -47.8294 -47.8244 -47.8244 -47.8244 -47.8244
-47.8244 -47.8244 -47.8244 -47.8244 -47.8190 -47.8190 -47.8190 -47.8190
-47.7942 -47.7942 -47.7942 -47.7942 -47.7941 -47.7941 -47.7941 -47.7941
-24.3869 -24.3869 -24.3869 -24.3869 -24.3866 -24.3866 -24.3866 -24.3866
-24.1205 -24.1205 -24.1205 -24.1205 -24.1205 -24.1205 -24.1205 -24.1205
-24.1175 -24.1175 -24.1175 -24.1175 -24.1098 -24.1098 -24.1098 -24.1098
-24.0553 -24.0553 -24.0553 -24.0553 -24.0523 -24.0523 -24.0523 -24.0523
-24.0523 -24.0523 -24.0523 -24.0523 -24.0514 -24.0514 -24.0514 -24.0514
-24.0091 -24.0091 -24.0091 -24.0091 -24.0079 -24.0079 -24.0079 -24.0079
-24.0019 -24.0019 -24.0019 -24.0019 -23.9985 -23.9985 -23.9985 -23.9985
-23.9975 -23.9975 -23.9975 -23.9975 -23.9946 -23.9946 -23.9946 -23.9946
-23.9946 -23.9946 -23.9946 -23.9946 -23.9943 -23.9943 -23.9943 -23.9943
-8.6267 -8.6267 -8.6267 -8.6267 -8.1829 -8.1829 -8.1829 -8.1829
-8.1829 -8.1829 -8.1829 -8.1829 -7.9307 -7.9307 -7.9307 -7.9307
-7.9183 -7.9183 -7.9183 -7.9183 -7.7812 -7.7812 -7.7812 -7.7812
-7.4907 -7.4907 -7.4907 -7.4907 -7.4697 -7.4697 -7.4697 -7.4697
-7.4697 -7.4697 -7.4697 -7.4697 -7.3991 -7.3991 -7.3991 -7.3991
-7.3762 -7.3762 -7.3762 -7.3762 -7.3752 -7.3751 -7.3751 -7.3751
4.0908 4.0908 4.0908 4.0908 4.1873 4.1873 4.1873 4.1873
4.2103 4.2103 4.2103 4.2103 4.2103 4.2103 4.2103 4.2103
4.3607 4.3607 4.3607 4.3607 4.4021 4.4021 4.4021 4.4021
4.7132 4.7132 4.7133 4.7133 4.8269 4.8269 4.8269 4.8269
4.8269 4.8269 4.8269 4.8269 5.0119 5.0119 5.0119 5.0119
5.0664 5.0664 5.0664 5.0664 5.1032 5.1032 5.1032 5.1032
5.4662 5.4662 5.4662 5.4662 5.7178 5.7178 5.7178 5.7178
5.9290 5.9290 5.9290 5.9290 6.2896 6.2896 6.2896 6.2896
6.3107 6.3107 6.3107 6.3107 6.3107 6.3107 6.3107 6.3107
6.5485 6.5485 6.5485 6.5485 6.5559 6.5559 6.5559 6.5559
6.5642 6.5642 6.5642 6.5642 6.9199 6.9199 6.9199 6.9199
6.9199 6.9199 6.9199 6.9199 7.0266 7.0266 7.0266 7.0266
7.0914 7.0914 7.0914 7.0914 7.2784 7.2784 7.2784 7.2784
7.2784 7.2784 7.2784 7.2784 7.4105 7.4105 7.4105 7.4105
7.5733 7.5733 7.5733 7.5733 7.6709 7.6709 7.6709 7.6709
8.0190 8.0190 8.0190 8.0190 8.0912 8.0912 8.0912 8.0912
8.0912 8.0912 8.0912 8.0912 8.1628 8.1628 8.1628 8.1628
8.3141 8.3141 8.3141 8.3141 8.8278 8.8278 8.8278 8.8278
k =-0.5000-0.5000 0.0000 ( 17616 PWs) bands (ev):
-47.8388 -47.8388 -47.8388 -47.8388 -47.8300 -47.8300 -47.8300 -47.8300
-47.8063 -47.8063 -47.8063 -47.8063 -47.8063 -47.8063 -47.8063 -47.8063
-47.8019 -47.8019 -47.8019 -47.8019 -47.8019 -47.8019 -47.8019 -47.8019
-24.2848 -24.2848 -24.2848 -24.2848 -24.2848 -24.2848 -24.2847 -24.2847
-24.2726 -24.2726 -24.2726 -24.2726 -24.2725 -24.2725 -24.2725 -24.2725
-24.1636 -24.1636 -24.1636 -24.1636 -24.1057 -24.1057 -24.1057 -24.1057
-24.0657 -24.0657 -24.0657 -24.0657 -24.0657 -24.0657 -24.0657 -24.0657
-24.0479 -24.0479 -24.0479 -24.0479 -24.0245 -24.0245 -24.0245 -24.0245
-24.0245 -24.0245 -24.0245 -24.0245 -24.0098 -24.0098 -24.0098 -24.0098
-24.0098 -24.0098 -24.0098 -24.0098 -23.9887 -23.9887 -23.9887 -23.9887
-23.9822 -23.9822 -23.9822 -23.9822 -23.9822 -23.9822 -23.9822 -23.9822
-23.9414 -23.9414 -23.9414 -23.9414 -23.9244 -23.9244 -23.9244 -23.9244
-8.7441 -8.7441 -8.7441 -8.7441 -8.0600 -8.0600 -8.0600 -8.0600
-8.0464 -8.0464 -8.0464 -8.0464 -8.0464 -8.0464 -8.0464 -8.0464
-7.7307 -7.7307 -7.7307 -7.7307 -7.7307 -7.7307 -7.7307 -7.7307
-7.6265 -7.6265 -7.6265 -7.6265 -7.6265 -7.6265 -7.6265 -7.6265
-7.4518 -7.4518 -7.4518 -7.4518 -7.4518 -7.4518 -7.4518 -7.4518
-7.4458 -7.4458 -7.4458 -7.4458 -7.2461 -7.2461 -7.2461 -7.2461
3.5921 3.5921 3.5921 3.5921 4.3125 4.3125 4.3125 4.3125
4.5735 4.5735 4.5735 4.5735 4.5735 4.5735 4.5735 4.5735
4.6214 4.6214 4.6214 4.6214 4.6214 4.6214 4.6214 4.6214
4.6257 4.6257 4.6257 4.6257 4.6257 4.6257 4.6257 4.6257
4.9705 4.9705 4.9705 4.9705 5.1044 5.1044 5.1044 5.1044
5.1044 5.1044 5.1044 5.1044 5.3032 5.3032 5.3032 5.3032
5.3401 5.3401 5.3401 5.3401 5.3401 5.3401 5.3401 5.3401
5.3882 5.3882 5.3882 5.3882 6.0883 6.0883 6.0883 6.0883
6.0883 6.0883 6.0883 6.0883 6.1345 6.1345 6.1345 6.1345
6.4568 6.4568 6.4568 6.4568 6.4568 6.4568 6.4568 6.4568
6.7559 6.7559 6.7559 6.7559 6.7926 6.7926 6.7926 6.7926
6.7926 6.7926 6.7926 6.7926 7.1221 7.1221 7.1221 7.1221
7.1221 7.1221 7.1221 7.1221 7.3518 7.3518 7.3518 7.3518
7.4602 7.4602 7.4602 7.4602 7.6301 7.6301 7.6301 7.6301
7.6301 7.6301 7.6301 7.6301 7.8737 7.8737 7.8737 7.8737
7.8737 7.8737 7.8737 7.8737 8.0694 8.0694 8.0694 8.0694
8.0924 8.0924 8.0924 8.0924 8.4924 8.4924 8.4924 8.4924
8.4924 8.4924 8.4924 8.4924 8.7967 8.7967 8.7967 8.7967
k =-0.5000-0.5000-0.5175 ( 17656 PWs) bands (ev):
-47.8281 -47.8281 -47.8281 -47.8281 -47.8281 -47.8281 -47.8281 -47.8281
-47.8207 -47.8207 -47.8207 -47.8207 -47.8207 -47.8207 -47.8207 -47.8207
-47.7940 -47.7940 -47.7940 -47.7940 -47.7940 -47.7940 -47.7940 -47.7940
-24.3910 -24.3910 -24.3910 -24.3910 -24.3822 -24.3822 -24.3822 -24.3822
-24.1334 -24.1334 -24.1334 -24.1334 -24.1334 -24.1334 -24.1334 -24.1334
-24.0837 -24.0837 -24.0837 -24.0837 -24.0837 -24.0837 -24.0837 -24.0837
-24.0780 -24.0780 -24.0780 -24.0780 -24.0780 -24.0780 -24.0780 -24.0780
-24.0435 -24.0435 -24.0435 -24.0435 -24.0435 -24.0435 -24.0435 -24.0435
-24.0140 -24.0140 -24.0140 -24.0140 -24.0099 -24.0099 -24.0099 -24.0099
-24.0099 -24.0099 -24.0099 -24.0099 -24.0027 -24.0027 -24.0027 -24.0027
-23.9988 -23.9988 -23.9988 -23.9988 -23.9974 -23.9974 -23.9974 -23.9974
-23.9843 -23.9843 -23.9843 -23.9843 -23.9843 -23.9843 -23.9843 -23.9843
-8.4987 -8.4987 -8.4987 -8.4987 -8.4987 -8.4987 -8.4987 -8.4987
-8.0203 -8.0203 -8.0203 -8.0203 -7.8656 -7.8656 -7.8656 -7.8656
-7.8656 -7.8656 -7.8656 -7.8656 -7.7523 -7.7523 -7.7523 -7.7523
-7.5672 -7.5672 -7.5672 -7.5672 -7.5525 -7.5525 -7.5525 -7.5525
-7.5525 -7.5525 -7.5525 -7.5525 -7.3734 -7.3734 -7.3734 -7.3734
-7.3734 -7.3734 -7.3734 -7.3734 -7.2830 -7.2830 -7.2830 -7.2830
3.9146 3.9146 3.9146 3.9146 3.9146 3.9146 3.9146 3.9146
4.1187 4.1187 4.1187 4.1187 4.6523 4.6523 4.6523 4.6523
4.6523 4.6523 4.6523 4.6523 4.6794 4.6794 4.6794 4.6794
4.6794 4.6794 4.6794 4.6794 4.7788 4.7788 4.7788 4.7788
4.8830 4.8830 4.8830 4.8830 5.0268 5.0268 5.0268 5.0268
5.0458 5.0458 5.0458 5.0459 5.0459 5.0459 5.0459 5.0459
5.1980 5.1980 5.1980 5.1980 5.6859 5.6859 5.6859 5.6859
5.6859 5.6859 5.6859 5.6859 6.1630 6.1630 6.1630 6.1630
6.1630 6.1630 6.1630 6.1630 6.4357 6.4357 6.4357 6.4357
6.5682 6.5682 6.5682 6.5682 6.5901 6.5901 6.5901 6.5901
6.6824 6.6824 6.6824 6.6824 6.6824 6.6824 6.6824 6.6824
6.9779 6.9779 6.9779 6.9779 6.9779 6.9779 6.9779 6.9779
7.1344 7.1344 7.1344 7.1344 7.1344 7.1344 7.1344 7.1344
7.3500 7.3500 7.3500 7.3500 7.6381 7.6381 7.6381 7.6381
7.8150 7.8150 7.8150 7.8150 8.0064 8.0064 8.0064 8.0064
8.0181 8.0181 8.0181 8.0181 8.0181 8.0181 8.0181 8.0181
8.0189 8.0189 8.0189 8.0189 8.0189 8.0189 8.0189 8.0189
8.5158 8.5158 8.5158 8.5158 8.5158 8.5158 8.5158 8.5158
highest occupied level (ev): 9.1971
! total energy = -6416.22579996 Ry
total all-electron energy = -48215.026371 Ry
estimated scf accuracy < 7.0E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1445.45562822 Ry
hartree contribution = 1031.51252372 Ry
xc contribution = -802.75571187 Ry
ewald contribution = -3171.16641791 Ry
one-center paw contrib. = -2028.36056569 Ry
convergence has been achieved in 42 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000063 0.00000063 0.00000047
atom 3 type 2 force = -0.00312729 -0.00312729 0.00000000
atom 4 type 2 force = 0.00312808 0.00312808 0.00000000
atom 5 type 2 force = -0.00312749 0.00312756 0.00000035
atom 6 type 2 force = 0.00312756 -0.00312749 0.00000035
atom 7 type 1 force = 0.00000000 0.00000000 0.00000098
atom 8 type 1 force = 0.00000056 0.00000056 0.00000000
atom 9 type 2 force = -0.00312776 -0.00312776 0.00000040
atom 10 type 2 force = 0.00312815 0.00312815 0.00000039
atom 11 type 2 force = -0.00312773 0.00312778 0.00000000
atom 12 type 2 force = 0.00312778 -0.00312773 -0.00000000
atom 13 type 1 force = 0.00000000 0.00000000 -0.00000098
atom 14 type 1 force = 0.00000063 0.00000063 -0.00000047
atom 15 type 2 force = -0.00312776 -0.00312776 -0.00000040
atom 16 type 2 force = 0.00312815 0.00312815 -0.00000039
atom 17 type 2 force = -0.00312749 0.00312756 -0.00000035
atom 18 type 2 force = 0.00312756 -0.00312749 -0.00000035
atom 19 type 1 force = 0.00000000 0.00000000 0.00000000
atom 20 type 1 force = 0.00000010 -0.00000010 0.00000082
atom 21 type 2 force = -0.00312748 -0.00312753 -0.00000000
atom 22 type 2 force = 0.00312753 0.00312748 0.00000000
atom 23 type 2 force = -0.00312761 0.00312761 0.00000033
atom 24 type 2 force = 0.00312798 -0.00312798 0.00000074
atom 25 type 1 force = 0.00000000 0.00000000 0.00000077
atom 26 type 1 force = 0.00000013 -0.00000013 0.00000000
atom 27 type 2 force = -0.00312769 -0.00312775 0.00000033
atom 28 type 2 force = 0.00312775 0.00312769 0.00000033
atom 29 type 2 force = -0.00312780 0.00312780 0.00000000
atom 30 type 2 force = 0.00312799 -0.00312799 0.00000000
atom 31 type 1 force = 0.00000000 0.00000000 -0.00000077
atom 32 type 1 force = 0.00000010 -0.00000010 -0.00000082
atom 33 type 2 force = -0.00312769 -0.00312775 -0.00000033
atom 34 type 2 force = 0.00312775 0.00312769 -0.00000033
atom 35 type 2 force = -0.00312761 0.00312761 -0.00000033
atom 36 type 2 force = 0.00312798 -0.00312798 -0.00000074
atom 37 type 1 force = 0.00000000 0.00000000 0.00000000
atom 38 type 1 force = -0.00000010 0.00000010 0.00000082
atom 39 type 2 force = -0.00312753 -0.00312748 0.00000000
atom 40 type 2 force = 0.00312748 0.00312753 0.00000000
atom 41 type 2 force = -0.00312798 0.00312798 0.00000074
atom 42 type 2 force = 0.00312761 -0.00312761 0.00000033
atom 43 type 1 force = 0.00000000 0.00000000 0.00000077
atom 44 type 1 force = -0.00000013 0.00000013 0.00000000
atom 45 type 2 force = -0.00312775 -0.00312769 0.00000033
atom 46 type 2 force = 0.00312769 0.00312775 0.00000033
atom 47 type 2 force = -0.00312799 0.00312799 0.00000000
atom 48 type 2 force = 0.00312780 -0.00312780 -0.00000000
atom 49 type 1 force = 0.00000000 0.00000000 -0.00000077
atom 50 type 1 force = -0.00000010 0.00000010 -0.00000082
atom 51 type 2 force = -0.00312775 -0.00312769 -0.00000033
atom 52 type 2 force = 0.00312769 0.00312775 -0.00000033
atom 53 type 2 force = -0.00312798 0.00312798 -0.00000074
atom 54 type 2 force = 0.00312761 -0.00312761 -0.00000033
atom 55 type 1 force = 0.00000000 0.00000000 0.00000000
atom 56 type 1 force = -0.00000063 -0.00000063 0.00000047
atom 57 type 2 force = -0.00312808 -0.00312808 0.00000000
atom 58 type 2 force = 0.00312729 0.00312729 0.00000000
atom 59 type 2 force = -0.00312756 0.00312749 0.00000035
atom 60 type 2 force = 0.00312749 -0.00312756 0.00000035
atom 61 type 1 force = 0.00000000 0.00000000 0.00000082
atom 62 type 1 force = -0.00000056 -0.00000056 0.00000000
atom 63 type 2 force = -0.00312815 -0.00312815 0.00000039
atom 64 type 2 force = 0.00312776 0.00312776 0.00000040
atom 65 type 2 force = -0.00312778 0.00312773 -0.00000000
atom 66 type 2 force = 0.00312773 -0.00312778 0.00000000
atom 67 type 1 force = 0.00000000 0.00000000 -0.00000082
atom 68 type 1 force = -0.00000063 -0.00000063 -0.00000047
atom 69 type 2 force = -0.00312815 -0.00312815 -0.00000039
atom 70 type 2 force = 0.00312776 0.00312776 -0.00000040
atom 71 type 2 force = -0.00312756 0.00312749 -0.00000035
atom 72 type 2 force = 0.00312749 -0.00312756 -0.00000035
Total force = 0.030645 Total SCF correction = 0.000056
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -253.17
-0.00173761 -0.00000000 0.00000000 -255.61 -0.00 0.00
-0.00000000 -0.00173761 0.00000000 -0.00 -255.61 0.00
0.00000000 0.00000000 -0.00168785 0.00 0.00 -248.29
Writing all to output data dir ./tmp/tio2_72_paw.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 2.57s CPU 2.62s WALL ( 1 calls)
electrons : 306.19s CPU 252.88s WALL ( 1 calls)
forces : 0.68s CPU 0.70s WALL ( 1 calls)
stress : 1.35s CPU 1.38s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.78s CPU 1.72s WALL ( 1 calls)
potinit : 0.22s CPU 0.30s WALL ( 1 calls)
hinit0 : 0.05s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 278.59s CPU 222.79s WALL ( 42 calls)
sum_band : 16.28s CPU 16.79s WALL ( 42 calls)
v_of_rho : 1.46s CPU 1.54s WALL ( 43 calls)
newd : 1.53s CPU 1.56s WALL ( 43 calls)
PAW_pot : 7.84s CPU 9.74s WALL ( 43 calls)
mix_rho : 0.47s CPU 0.48s WALL ( 42 calls)
Called by c_bands:
init_us_2 : 2.62s CPU 2.69s WALL ( 261 calls)
cegterg : 266.23s CPU 210.33s WALL ( 128 calls)
Called by *egterg:
cdiaghg : 101.06s CPU 38.14s WALL ( 980 calls)
h_psi : 79.58s CPU 81.88s WALL ( 983 calls)
s_psi : 25.80s CPU 26.65s WALL ( 983 calls)
g_psi : 0.46s CPU 0.47s WALL ( 852 calls)
Called by h_psi:
h_psi:calbec : 22.06s CPU 23.16s WALL ( 983 calls)
vloc_psi : 33.58s CPU 33.98s WALL ( 983 calls)
add_vuspsi : 22.71s CPU 23.15s WALL ( 983 calls)
General routines
calbec : 28.54s CPU 29.98s WALL ( 1115 calls)
fft : 0.51s CPU 0.59s WALL ( 582 calls)
ffts : 0.03s CPU 0.04s WALL ( 85 calls)
interpolate : 0.08s CPU 0.10s WALL ( 43 calls)
Parallel routines
PWSCF : 5m11.17s CPU 4m18.17s WALL
This run was terminated on: 6: 7:11 20Oct2026
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JOB DONE.
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