dacapo_demo:result1
''------------------------------------------------------------------'' ''>>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 12 <<<<<<<<<<<<<<<<<<<<'' ''------------------------------------------------------------------'' '' DAM: 9 0.000021'' '' damden: setup new d-matrix'' '' TR1 -591.604035 248.736992 -488.577027 -325.552757 41.354807 0.000000 -181.275787 6.706970 -132.837268 0.000000 -591.604035 -591.604035 0.000000'' EXC -135.533879 -138.881891 -135.563520 -138.240834 -138.915327 -139.077973 TOT: 7.3 -588.2560 -591.6040 -588.2857 DFT: 7.3 -588.2857 -591.6040 -590.9630 -591.6375 -591.8001 FOR: 1 -8.7085494 0.0000000 0.0000000 FOR: 2 8.7217692 0.0000000 0.0000000 TOT: stopping 0.000001 convergence: 0.000021 0.000000 0.000000686 0.006 0.000 12.325 ANALYSIS PART OF CODE EIG Nb Nkpt Eigen value Occupation EIG 1 1 -25.3817438800 2.0000000000 EIG 2 1 -9.1477607305 2.0000000000 EIG 3 1 -7.4241443795 2.0000000000 EIG 4 1 -7.4241442483 2.0000000000 EIG 5 1 -5.0408408486 2.0000000000 EIG 6 1 3.4900553808 0.0000000000 EIG 7 1 3.4900555856 0.0000000000 EIG 8 1 3.9510402158 0.0000000000 EIG 9 1 8.9520646282 0.0000000000 EIG 10 1 10.2046662426 0.0000000000 WFG: created WaveFunction in netCDF file Wannier: kpoints in direction n 1 1 Wannier: kpoints in direction n 2 1 Wannier: kpoints in direction n 3 1 TIM: Number of iterations = 12 TIM: Seconds User: 7.4 System: 0.0 U+S: 7.4 TIM: Setup 58.5% 4.3 CPU seconds ( 0.362 sec/iter) TIM: damden 27.5% 2.0 CPU seconds ( 0.170 sec/iter) TIM: localF 3.8% 0.3 CPU seconds ( 0.023 sec/iter) TIM: nsc energy 8.3% 0.6 CPU seconds ( 0.052 sec/iter) TIM: libtos 1.9% 0.1 CPU seconds ( 0.012 sec/iter) TIM: ------ --------------------- TIM: Sum 100.0% 7.4 CPU seconds ( 0.619 sec/iter) TIM: ====== =====================
dacapo_demo/result1.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1