diff --git a/day2/exercise_ph/solution/step5/harmdyn_support b/day2/exercise_ph/solution/step5/harmdyn_support index c0fb293..72f3b5c 100644 --- a/day2/exercise_ph/solution/step5/harmdyn_support +++ b/day2/exercise_ph/solution/step5/harmdyn_support @@ -125,93 +125,93 @@ Basis vectors ************************************************************************** freq ( 1) = -0.154653 [THz] = -5.158658 [cm-1] - ( 0.483805 0.000000 -0.018229 0.000000 0.000062 0.000000 ) - ( 0.455651 0.000000 -0.017168 0.000000 0.000058 0.000000 ) - ( 0.440872 0.000000 -0.016041 0.000000 0.000054 0.000000 ) - ( 0.425752 0.000000 -0.016041 0.000000 0.000056 0.000000 ) - ( 0.425752 0.000000 -0.016611 0.000000 0.000054 0.000000 ) + ( 0.013305 0.000000 0.026597 0.000000 -0.483234 0.000000 ) + ( 0.012531 0.000000 0.025049 0.000000 -0.455114 0.000000 ) + ( 0.012125 0.000000 0.023406 0.000000 -0.425249 0.000000 ) + ( 0.011709 0.000000 0.023406 0.000000 -0.440351 0.000000 ) + ( 0.011709 0.000000 0.024237 0.000000 -0.425249 0.000000 ) freq ( 2) = -0.154653 [THz] = -5.158658 [cm-1] - ( -0.010319 0.000000 -0.272527 0.000000 0.400028 0.000000 ) - ( -0.009718 0.000000 -0.256668 0.000000 0.376749 0.000000 ) - ( -0.009403 0.000000 -0.239826 0.000000 0.352027 0.000000 ) - ( -0.009081 0.000000 -0.239826 0.000000 0.364529 0.000000 ) - ( -0.009081 0.000000 -0.248343 0.000000 0.352027 0.000000 ) + ( -0.468163 0.000000 0.123231 0.000000 -0.006108 0.000000 ) + ( -0.440919 0.000000 0.116060 0.000000 -0.005752 0.000000 ) + ( -0.426617 0.000000 0.108445 0.000000 -0.005375 0.000000 ) + ( -0.411986 0.000000 0.108445 0.000000 -0.005566 0.000000 ) + ( -0.411986 0.000000 0.112296 0.000000 -0.005375 0.000000 ) freq ( 3) = -0.154653 [THz] = -5.158658 [cm-1] - ( -0.015027 0.000000 -0.399746 0.000000 -0.272722 0.000000 ) - ( -0.014152 0.000000 -0.376483 0.000000 -0.256852 0.000000 ) - ( -0.013693 0.000000 -0.351779 0.000000 -0.239997 0.000000 ) - ( -0.013224 0.000000 -0.351779 0.000000 -0.248520 0.000000 ) - ( -0.013224 0.000000 -0.364272 0.000000 -0.239997 0.000000 ) + ( -0.122663 0.000000 -0.467447 0.000000 -0.029106 0.000000 ) + ( -0.115525 0.000000 -0.440245 0.000000 -0.027412 0.000000 ) + ( -0.111778 0.000000 -0.411356 0.000000 -0.025613 0.000000 ) + ( -0.107944 0.000000 -0.411356 0.000000 -0.026523 0.000000 ) + ( -0.107944 0.000000 -0.425965 0.000000 -0.025613 0.000000 ) freq ( 4) = 0.242573 [THz] = 8.091352 [cm-1] - ( -0.002103 0.000000 0.006317 0.000000 0.850769 0.000000 ) - ( 0.000381 0.000000 -0.001143 0.000000 -0.153960 0.000000 ) - ( 0.000491 0.000000 -0.002423 0.000000 -0.326301 0.000000 ) - ( 0.000807 0.000000 -0.002423 0.000000 -0.198702 0.000000 ) - ( 0.000807 0.000000 -0.001475 0.000000 -0.326301 0.000000 ) + ( -0.155331 0.000000 0.001223 0.000000 0.836495 0.000000 ) + ( 0.028109 0.000000 -0.000221 0.000000 -0.151376 0.000000 ) + ( 0.036278 0.000000 -0.000469 0.000000 -0.320826 0.000000 ) + ( 0.059575 0.000000 -0.000469 0.000000 -0.195368 0.000000 ) + ( 0.059575 0.000000 -0.000286 0.000000 -0.320826 0.000000 ) freq ( 5) = 0.242573 [THz] = 8.091352 [cm-1] - ( 0.821654 -0.000000 0.220766 -0.000000 0.000392 -0.000000 ) - ( -0.148691 0.000000 -0.039951 0.000000 -0.000071 0.000000 ) - ( -0.191902 0.000000 -0.084672 0.000000 -0.000150 0.000000 ) - ( -0.315134 0.000000 -0.084672 0.000000 -0.000092 0.000000 ) - ( -0.315134 0.000000 -0.051561 0.000000 -0.000150 0.000000 ) + ( 0.836469 -0.000000 -0.006593 0.000000 0.155335 -0.000000 ) + ( -0.151372 0.000000 0.001193 -0.000000 -0.028110 0.000000 ) + ( -0.195362 0.000000 0.002529 -0.000000 -0.059577 0.000000 ) + ( -0.320816 0.000000 0.002529 -0.000000 -0.036280 0.000000 ) + ( -0.320816 0.000000 0.001540 -0.000000 -0.059577 0.000000 ) freq ( 6) = 0.242573 [THz] = 8.091352 [cm-1] - ( -0.220756 0.000000 0.821630 0.000000 -0.006646 0.000000 ) - ( 0.039949 0.000000 -0.148686 0.000000 0.001203 0.000000 ) - ( 0.051559 0.000000 -0.315125 0.000000 0.002549 0.000000 ) - ( 0.084668 0.000000 -0.315125 0.000000 0.001552 0.000000 ) - ( 0.084668 0.000000 -0.191897 0.000000 0.002549 0.000000 ) + ( 0.006706 0.000000 0.850769 0.000000 0.000001 0.000000 ) + ( -0.001213 0.000000 -0.153959 0.000000 -0.000000 0.000000 ) + ( -0.001566 0.000000 -0.326301 0.000000 -0.000000 0.000000 ) + ( -0.002572 0.000000 -0.326301 0.000000 -0.000000 0.000000 ) + ( -0.002572 0.000000 -0.198702 0.000000 -0.000000 0.000000 ) freq ( 7) = 0.693998 [THz] = 23.149277 [cm-1] - ( 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) - ( 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) - ( 0.000000 0.000000 -0.154883 0.000000 0.014024 0.000000 ) - ( -0.689793 0.000000 0.154883 0.000000 -0.000000 0.000000 ) - ( 0.689793 0.000000 -0.000000 0.000000 -0.014024 0.000000 ) - freq ( 8) = 0.693998 [THz] = 23.149277 [cm-1] - ( -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 ) - ( 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 ) - ( 0.000000 -0.000000 0.689925 -0.000000 0.007152 -0.000000 ) - ( -0.154767 0.000000 -0.689925 0.000000 -0.000000 0.000000 ) - ( 0.154767 -0.000000 0.000000 -0.000000 -0.007152 0.000000 ) - freq ( 9) = 0.693998 [THz] = 23.149277 [cm-1] + ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) + ( -0.000000 0.000000 0.006043 0.000000 0.706785 0.000000 ) + ( 0.020449 0.000000 -0.006043 0.000000 0.000000 0.000000 ) + ( -0.020449 0.000000 0.000000 0.000000 -0.706785 0.000000 ) + freq ( 8) = 0.693998 [THz] = 23.149277 [cm-1] + ( 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) - ( 0.000000 0.000000 -0.003908 0.000000 0.706932 0.000000 ) - ( 0.015250 0.000000 0.003908 0.000000 0.000000 0.000000 ) - ( -0.015250 0.000000 0.000000 0.000000 -0.706932 0.000000 ) + ( 0.000000 0.000000 0.665370 0.000000 0.001236 0.000000 ) + ( -0.239335 0.000000 -0.665370 0.000000 0.000000 0.000000 ) + ( 0.239335 0.000000 0.000000 0.000000 -0.001236 0.000000 ) + freq ( 9) = 0.693998 [THz] = 23.149277 [cm-1] + ( 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 ) + ( -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 ) + ( -0.000000 0.000000 0.239261 -0.000000 -0.021287 0.000000 ) + ( 0.665057 -0.000000 -0.239261 0.000000 -0.000000 0.000000 ) + ( -0.665057 0.000000 0.000000 -0.000000 0.021287 -0.000000 ) freq ( 10) = 1.159416 [THz] = 38.673946 [cm-1] - ( -0.033170 0.000000 -0.131151 0.000000 0.005174 -0.000000 ) - ( 0.172521 -0.000000 0.682122 -0.000000 -0.026908 0.000000 ) - ( 0.078492 -0.000000 -0.424087 0.000000 0.016729 -0.000000 ) - ( -0.107259 0.000000 -0.424087 0.000000 -0.012243 0.000000 ) - ( -0.107259 0.000000 0.310348 -0.000000 0.016729 -0.000000 ) + ( 0.008620 -0.000000 0.004652 -0.000000 0.135024 -0.000000 ) + ( -0.044831 0.000000 -0.024198 0.000000 -0.702269 0.000000 ) + ( -0.020397 0.000000 0.015044 -0.000000 0.436613 -0.000000 ) + ( 0.027872 -0.000000 0.015044 -0.000000 -0.319514 0.000000 ) + ( 0.027872 -0.000000 -0.011009 0.000000 0.436613 -0.000000 ) freq ( 11) = 1.159416 [THz] = 38.673946 [cm-1] - ( 0.002794 0.000000 -0.006041 0.000000 -0.135215 0.000000 ) - ( -0.014532 0.000000 0.031418 0.000000 0.703263 0.000000 ) - ( -0.006612 0.000000 -0.019533 0.000000 -0.437231 0.000000 ) - ( 0.009035 0.000000 -0.019533 0.000000 0.319966 0.000000 ) - ( 0.009035 0.000000 0.014294 0.000000 -0.437231 0.000000 ) + ( 0.116664 0.000000 0.067979 0.000000 -0.009790 0.000000 ) + ( -0.606778 0.000000 -0.353561 0.000000 0.050917 0.000000 ) + ( -0.276068 0.000000 0.219815 0.000000 -0.031656 0.000000 ) + ( 0.377245 0.000000 0.219815 0.000000 0.023166 0.000000 ) + ( 0.377245 0.000000 -0.160861 0.000000 -0.031656 0.000000 ) freq ( 12) = 1.159416 [THz] = 38.673946 [cm-1] - ( 0.131223 0.000000 -0.033023 0.000000 0.004187 0.000000 ) - ( -0.682497 0.000000 0.171757 0.000000 -0.021776 0.000000 ) - ( -0.310519 0.000000 -0.106784 0.000000 0.013539 0.000000 ) - ( 0.424321 0.000000 -0.106784 0.000000 -0.009908 0.000000 ) - ( 0.424321 0.000000 0.078145 0.000000 0.013539 0.000000 ) + ( 0.068137 0.000000 -0.116982 0.000000 -0.000319 0.000000 ) + ( -0.354384 0.000000 0.608430 0.000000 0.001659 0.000000 ) + ( -0.161235 0.000000 -0.378272 0.000000 -0.001031 0.000000 ) + ( 0.220327 0.000000 -0.378272 0.000000 0.000755 0.000000 ) + ( 0.220327 0.000000 0.276820 0.000000 -0.001031 0.000000 ) freq ( 13) = 2.344153 [THz] = 78.192524 [cm-1] - ( 0.000000 0.000000 0.000000 0.000000 0.006854 0.000000 ) - ( 0.000000 0.000000 0.000000 0.000000 0.565013 0.000000 ) - ( -0.000000 0.000000 0.000000 0.000000 0.129601 0.000000 ) - ( 0.000000 0.000000 0.000000 0.000000 -0.804438 0.000000 ) - ( 0.000000 0.000000 -0.000000 0.000000 0.129601 0.000000 ) + ( 0.000000 0.000000 -0.000000 0.000000 0.006854 0.000000 ) + ( 0.000000 0.000000 -0.000000 0.000000 0.565013 0.000000 ) + ( -0.000000 0.000000 -0.000000 0.000000 0.129601 0.000000 ) + ( 0.000000 0.000000 -0.000000 0.000000 -0.804438 0.000000 ) + ( 0.000000 0.000000 0.000000 0.000000 0.129601 0.000000 ) freq ( 14) = 2.344153 [THz] = 78.192524 [cm-1] - ( 0.000160 0.000000 0.006852 0.000000 -0.000000 0.000000 ) - ( 0.013163 0.000000 0.564860 0.000000 -0.000000 0.000000 ) - ( -0.018740 0.000000 0.129566 0.000000 -0.000000 0.000000 ) - ( 0.003019 0.000000 0.129566 0.000000 0.000000 0.000000 ) - ( 0.003019 0.000000 -0.804219 0.000000 -0.000000 0.000000 ) + ( -0.006802 0.000000 -0.000842 0.000000 0.000000 0.000000 ) + ( -0.560731 0.000000 -0.069433 0.000000 -0.000000 0.000000 ) + ( 0.798341 0.000000 -0.015926 0.000000 0.000000 0.000000 ) + ( -0.128619 0.000000 -0.015926 0.000000 -0.000000 0.000000 ) + ( -0.128619 0.000000 0.098855 0.000000 -0.000000 0.000000 ) freq ( 15) = 2.344153 [THz] = 78.192524 [cm-1] - ( 0.006852 0.000000 -0.000160 0.000000 -0.000000 0.000000 ) - ( 0.564860 0.000000 -0.013163 0.000000 -0.000000 0.000000 ) - ( -0.804219 0.000000 -0.003019 0.000000 0.000000 0.000000 ) - ( 0.129566 0.000000 -0.003019 0.000000 0.000000 0.000000 ) - ( 0.129566 0.000000 0.018740 0.000000 0.000000 0.000000 ) + ( 0.000842 0.000000 -0.006802 0.000000 0.000000 0.000000 ) + ( 0.069433 0.000000 -0.560731 0.000000 -0.000000 0.000000 ) + ( -0.098855 0.000000 -0.128619 0.000000 0.000000 0.000000 ) + ( 0.015926 0.000000 -0.128619 0.000000 0.000000 0.000000 ) + ( 0.015926 0.000000 0.798341 0.000000 -0.000000 0.000000 ) ************************************************************************** diff --git a/day2/exercise_ph/solution/step5/ph.CnSnI3.out b/day2/exercise_ph/solution/step5/out.0_0 similarity index 50% rename from day2/exercise_ph/solution/step5/ph.CnSnI3.out rename to day2/exercise_ph/solution/step5/out.0_0 index 597100f..d024522 100644 --- a/day2/exercise_ph/solution/step5/ph.CnSnI3.out +++ b/day2/exercise_ph/solution/step5/out.0_0 @@ -1,5 +1,5 @@ - Program PHONON v.7.2 starts on 10Mar2024 at 10:36: 0 + Program PHONON v.7.2 starts on 11Mar2024 at 12:29:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -10,13 +10,13 @@ in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote - Parallel version (MPI & OpenMP), running on 16 processor cores - Number of MPI processes: 2 + Parallel version (MPI & OpenMP), running on 32 processor cores + Number of MPI processes: 4 Threads/MPI process: 8 MPI processes distributed on 1 nodes - path-images division: nimage = 2 - 503654 MiB available memory on the printing compute node when the environment starts + path-images division: nimage = 4 + 503314 MiB available memory on the printing compute node when the environment starts Reading input from ph.CnSnI3.in Title line not specified: using 'default'. @@ -45,11 +45,11 @@ Reading collected, re-writing distributed wavefunctions in ./out/ - Image parallelization. There are 2 images and 5 representations + Image parallelization. There are 4 images and 5 representations The estimated total work is 16 self-consistent (scf) runs - I am image number 0 and my work is about 7 scf runs. I calculate: + I am image number 0 and my work is about 4 scf runs. I calculate: q point number 1, representations: - 0 1 2 + 0 1 Calculation of q = 0.0000000 0.0000000 0.0000000 @@ -129,7 +129,7 @@ k( 20) = ( 0.4411505 0.4411505 0.4411505), wk = 0.0312500 PseudoPot. # 1 for Cs read from file: - ../../pseudo/Cs-nc-pbesol.upf + ../pseudo/Cs-nc-pbesol.upf MD5 check sum: 9d2f2206a14dc5b3b3f3fbfae186bed4 Pseudo is Norm-conserving + core correction, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann @@ -144,7 +144,7 @@ l(8) = 3 PseudoPot. # 2 for Sn read from file: - ../../pseudo/Sn-nc-pbesol.upf + ../pseudo/Sn-nc-pbesol.upf MD5 check sum: c2995d571af40102bfea7461443d92cf Pseudo is Norm-conserving + core correction, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann @@ -157,7 +157,7 @@ l(6) = 2 PseudoPot. # 3 for I read from file: - ../../pseudo/I-nc-pbesol.upf + ../pseudo/I-nc-pbesol.upf MD5 check sum: 80ed5ceb2eb9c553cfb6760a299d9c5b Pseudo is Norm-conserving + core correction, Zval = 7.0 Generated using ONCVPSP code by D. R. Hamann @@ -177,7 +177,7 @@ Representation 1 3 modes - To be done - Representation 2 3 modes - To be done + Representation 2 3 modes - Not done in this run Representation 3 3 modes - Not done in this run @@ -185,12 +185,12 @@ Representation 5 3 modes - Not done in this run - Compute atoms: 2, 3, 4, 5, + Compute atoms: 3, 4, 5, Alpha used in Ewald sum = 2.8000 - PHONON : 9.47s CPU 8.91s WALL + PHONON : 9.89s CPU 8.45s WALL @@ -198,150 +198,14 @@ Self-consistent Calculation - iter # 1 total cpu time : 15.2 secs av.it.: 5.2 + iter # 1 total cpu time : 35.4 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.897E-08 - iter # 2 total cpu time : 23.2 secs av.it.: 17.4 + iter # 2 total cpu time : 92.9 secs av.it.: 17.4 thresh= 1.702E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.507E-08 - iter # 3 total cpu time : 31.1 secs av.it.: 16.9 + iter # 3 total cpu time : 146.5 secs av.it.: 16.9 thresh= 1.583E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.113E-10 - iter # 4 total cpu time : 38.9 secs av.it.: 16.6 + iter # 4 total cpu time : 201.0 secs av.it.: 16.6 thresh= 1.764E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.674E-12 - - iter # 5 total cpu time : 47.1 secs av.it.: 17.7 - thresh= 2.162E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.113E-13 - - iter # 6 total cpu time : 55.1 secs av.it.: 17.6 - thresh= 4.596E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.442E-14 - - iter # 7 total cpu time : 62.8 secs av.it.: 16.3 - thresh= 1.201E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.465E-16 - - iter # 8 total cpu time : 70.5 secs av.it.: 16.3 - thresh= 3.077E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.678E-17 - - End of self-consistent calculation - - Convergence has been achieved - - - Representation # 2 modes # 4 5 6 - - Self-consistent Calculation - - iter # 1 total cpu time : 76.9 secs av.it.: 7.8 - thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.361E-07 - - iter # 2 total cpu time : 85.1 secs av.it.: 17.7 - thresh= 6.604E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.959E-07 - - iter # 3 total cpu time : 93.0 secs av.it.: 16.5 - thresh= 8.342E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-09 - - iter # 4 total cpu time : 101.2 secs av.it.: 17.6 - thresh= 4.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.259E-11 - - iter # 5 total cpu time : 109.3 secs av.it.: 17.3 - thresh= 4.752E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.767E-12 - - iter # 6 total cpu time : 117.5 secs av.it.: 17.4 - thresh= 1.329E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.399E-13 - - iter # 7 total cpu time : 125.5 secs av.it.: 16.4 - thresh= 3.740E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.510E-15 - - iter # 8 total cpu time : 133.6 secs av.it.: 17.2 - thresh= 5.010E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.558E-16 - - iter # 9 total cpu time : 141.5 secs av.it.: 16.7 - thresh= 1.599E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.232E-18 - - End of self-consistent calculation - - Convergence has been achieved - - Stopping because representation 3 is not done - - PHONON : 2m31.77s CPU 2m22.27s WALL - - INITIALIZATION: - phq_setup : 0.01s CPU 0.03s WALL ( 1 calls) - phq_init : 8.80s CPU 7.25s WALL ( 1 calls) - - phq_init : 8.80s CPU 7.25s WALL ( 1 calls) - set_drhoc : 3.31s CPU 3.31s WALL ( 3 calls) - init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) - init_us_1 : 0.02s CPU 0.02s WALL ( 1 calls) - init_us_2 : 0.59s CPU 0.63s WALL ( 460 calls) - - DYNAMICAL MATRIX: - dynmat0 : 6.22s CPU 3.60s WALL ( 1 calls) - dynmat_us : 3.81s CPU 1.33s WALL ( 1 calls) - d2ionq : 0.16s CPU 0.02s WALL ( 1 calls) - dynmatcc : 2.25s CPU 2.24s WALL ( 1 calls) - phqscf : 142.30s CPU 133.25s WALL ( 1 calls) - dynmatrix : 0.00s CPU 0.10s WALL ( 1 calls) - - phqscf : 142.30s CPU 133.25s WALL ( 1 calls) - solve_linter : 141.69s CPU 132.72s WALL ( 2 calls) - sth_kernel : 104.00s CPU 108.18s WALL ( 17 calls) - h_prec : 4.75s CPU 0.69s WALL ( 340 calls) - apply_dpot_b : 5.23s CPU 5.41s WALL ( 900 calls) - ortho : 3.75s CPU 3.84s WALL ( 1020 calls) - cgsolve : 82.21s CPU 84.60s WALL ( 1020 calls) - incdrhoscf : 4.89s CPU 5.10s WALL ( 1020 calls) - 5.09s GPU ( 1020 calls) - dv_of_drho : 5.93s CPU 2.27s WALL ( 51 calls) - mix_pot : 0.92s CPU 1.58s WALL ( 17 calls) - drhodv : 0.60s CPU 0.48s WALL ( 2 calls) - psymdvscf : 15.97s CPU 16.12s WALL ( 17 calls) - - dvqpsi_us : 11.84s CPU 2.47s WALL ( 120 calls) - 2.47s GPU ( 120 calls) - dvqpsi_us_on : 11.07s CPU 1.67s WALL ( 120 calls) - - add_vuspsi : 2.50s CPU 3.59s WALL ( 21453 calls) - 3.43s GPU ( 21453 calls) - - - General routines - calbec : 2.72s CPU 2.36s WALL ( 43586 calls) - fft : 4.39s CPU 1.05s WALL ( 779 calls) - 0.03s GPU ( 21 calls) - ffts : 0.10s CPU 0.02s WALL ( 150 calls) - 0.01s GPU ( 120 calls) - fftw : 1.15s CPU 28.24s WALL ( 160856 calls) - 27.05s GPU ( 160856 calls) - davcio : 1.30s CPU 7.04s WALL ( 3756 calls) - write_rec : 0.01s CPU 0.34s WALL ( 19 calls) - - Additional routines - ch_psi : 49.58s CPU 51.04s WALL ( 21453 calls) - last : 5.57s CPU 5.73s WALL ( 21453 calls) - Hesh : 0.33s CPU 0.34s WALL ( 21453 calls) - ch_psi_all_k : 4.89s CPU 5.23s WALL ( 21453 calls) - 5.07s GPU ( 21453 calls) - ch_psi_calbe : 0.25s CPU 1.49s WALL ( 21453 calls) - 1.33s GPU ( 21453 calls) - h_psi_bgrp : 42.36s CPU 43.81s WALL ( 21453 calls) - 43.65s GPU ( 21453 calls) - h_psi : 42.12s CPU 43.56s WALL ( 21453 calls) - 43.39s GPU ( 21453 calls) - h_psi:pot : 41.39s CPU 42.82s WALL ( 21453 calls) - 42.66s GPU ( 21453 calls) - h_psi:calbec : 0.55s CPU 1.85s WALL ( 21453 calls) - 1.69s GPU ( 21453 calls) - s_psi_bgrp : 0.16s CPU 0.86s WALL ( 43926 calls) - 0.54s GPU ( 43926 calls) - - - PHONON : 2m31.77s CPU 2m22.27s WALL - - - This run was terminated on: 10:38:22 10Mar2024 - -=------------------------------------------------------------------------------= - JOB DONE. -=------------------------------------------------------------------------------= diff --git a/day2/exercise_ph/solution/step5/out.1_0 b/day2/exercise_ph/solution/step5/out.1_0 new file mode 100644 index 0000000..9fa2d2e --- /dev/null +++ b/day2/exercise_ph/solution/step5/out.1_0 @@ -0,0 +1,205 @@ + + Program PHONON v.7.2 starts on 11Mar2024 at 12:29:58 + + 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 32 processor cores + Number of MPI processes: 4 + Threads/MPI process: 8 + + MPI processes distributed on 1 nodes + path-images division: nimage = 4 + 503316 MiB available memory on the printing compute node when the environment starts + + Title line not specified: using 'default'. + + Reading xml data from directory: + + ./out/pwscf.save/ + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBESOL + ( 1 4 10 8 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 3405 3405 941 150165 150165 21559 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions in ./out/ + + Image parallelization. There are 4 images and 5 representations + The estimated total work is 16 self-consistent (scf) runs + I am image number 1 and my work is about 3 scf runs. I calculate: + q point number 1, representations: + 2 + + Calculation of q = 0.0000000 0.0000000 0.0000000 + + GPU acceleration is ACTIVE. + GPU-aware MPI enabled + + + default + + bravais-lattice index = 0 + lattice parameter (alat) = 11.6825 a.u. + unit-cell volume = 1555.1879 (a.u.)^3 + number of atoms/cell = 5 + number of atomic types = 3 + kinetic-energy cut-off = 80.0000 Ry + charge density cut-off = 320.0000 Ry + convergence threshold = 1.0E-16 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation= PBESOL + ( 1 4 10 8 0 0 0) + + + celldm(1)= 11.68251 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.9917 0.0000 0.0000 ) + a(2) = ( 0.0000 0.9917 0.0000 ) + a(3) = ( 0.0000 0.0000 0.9917 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.0083 0.0000 0.0000 ) + b(2) = ( 0.0000 1.0083 0.0000 ) + b(3) = ( 0.0000 0.0000 1.0083 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (alat units) + 1 Cs 132.9055 tau( 1) = ( 0.49586 0.49586 0.49586 ) + 2 Sn 118.7100 tau( 2) = ( 0.00000 0.00000 0.00000 ) + 3 I 126.9045 tau( 3) = ( 0.49586 0.00000 0.00000 ) + 4 I 126.9045 tau( 4) = ( 0.00000 0.00000 0.49586 ) + 5 I 126.9045 tau( 5) = ( 0.00000 0.49586 0.00000 ) + + Computing dynamical matrix for + q = ( 0.0000000 0.0000000 0.0000000 ) + + 49 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 1106.2746 ( 150165 G-vectors) FFT grid: ( 72, 72, 72) + number of k points= 20 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0630215 0.0630215 0.0630215), wk = 0.0312500 + k( 2) = ( 0.0630215 0.0630215 0.1890645), wk = 0.0937500 + k( 3) = ( 0.0630215 0.0630215 0.3151075), wk = 0.0937500 + k( 4) = ( 0.0630215 0.0630215 0.4411505), wk = 0.0937500 + k( 5) = ( 0.0630215 0.1890645 0.1890645), wk = 0.0937500 + k( 6) = ( 0.0630215 0.1890645 0.3151075), wk = 0.1875000 + k( 7) = ( 0.0630215 0.1890645 0.4411505), wk = 0.1875000 + k( 8) = ( 0.0630215 0.3151075 0.3151075), wk = 0.0937500 + k( 9) = ( 0.0630215 0.3151075 0.4411505), wk = 0.1875000 + k( 10) = ( 0.0630215 0.4411505 0.4411505), wk = 0.0937500 + k( 11) = ( 0.1890645 0.1890645 0.1890645), wk = 0.0312500 + k( 12) = ( 0.1890645 0.1890645 0.3151075), wk = 0.0937500 + k( 13) = ( 0.1890645 0.1890645 0.4411505), wk = 0.0937500 + k( 14) = ( 0.1890645 0.3151075 0.3151075), wk = 0.0937500 + k( 15) = ( 0.1890645 0.3151075 0.4411505), wk = 0.1875000 + k( 16) = ( 0.1890645 0.4411505 0.4411505), wk = 0.0937500 + k( 17) = ( 0.3151075 0.3151075 0.3151075), wk = 0.0312500 + k( 18) = ( 0.3151075 0.3151075 0.4411505), wk = 0.0937500 + k( 19) = ( 0.3151075 0.4411505 0.4411505), wk = 0.0937500 + k( 20) = ( 0.4411505 0.4411505 0.4411505), wk = 0.0312500 + + PseudoPot. # 1 for Cs read from file: + ../pseudo/Cs-nc-pbesol.upf + MD5 check sum: 9d2f2206a14dc5b3b3f3fbfae186bed4 + Pseudo is Norm-conserving + core correction, Zval = 9.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 2384 points, 8 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + l(7) = 3 + l(8) = 3 + + PseudoPot. # 2 for Sn read from file: + ../pseudo/Sn-nc-pbesol.upf + MD5 check sum: c2995d571af40102bfea7461443d92cf + Pseudo is Norm-conserving + core correction, Zval = 14.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1628 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + + PseudoPot. # 3 for I read from file: + ../pseudo/I-nc-pbesol.upf + MD5 check sum: 80ed5ceb2eb9c553cfb6760a299d9c5b + Pseudo is Norm-conserving + core correction, Zval = 7.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1182 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + + Mode symmetry, O_h (m-3m) point group: + + + Atomic displacements: + There are 5 irreducible representations + + Representation 1 3 modes - Not done in this run + + Representation 2 3 modes - To be done + + Representation 3 3 modes - Not done in this run + + Representation 4 3 modes - Not done in this run + + Representation 5 3 modes - Not done in this run + + Compute atoms: 2, + + + PHONON : 3.39s CPU 4.72s WALL + + + + Representation # 2 modes # 4 5 6 + + Self-consistent Calculation + + iter # 1 total cpu time : 33.2 secs av.it.: 7.8 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.361E-07 + + iter # 2 total cpu time : 103.2 secs av.it.: 17.7 + thresh= 6.604E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.959E-07 + + iter # 3 total cpu time : 165.7 secs av.it.: 16.5 + thresh= 8.342E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-09 diff --git a/day2/exercise_ph/solution/step5/out.2_0 b/day2/exercise_ph/solution/step5/out.2_0 new file mode 100644 index 0000000..32ea59c --- /dev/null +++ b/day2/exercise_ph/solution/step5/out.2_0 @@ -0,0 +1,208 @@ + + Program PHONON v.7.2 starts on 11Mar2024 at 12:29:58 + + 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 32 processor cores + Number of MPI processes: 4 + Threads/MPI process: 8 + + MPI processes distributed on 1 nodes + path-images division: nimage = 4 + 503316 MiB available memory on the printing compute node when the environment starts + + Title line not specified: using 'default'. + + Reading xml data from directory: + + ./out/pwscf.save/ + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBESOL + ( 1 4 10 8 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 3405 3405 941 150165 150165 21559 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions in ./out/ + + Image parallelization. There are 4 images and 5 representations + The estimated total work is 16 self-consistent (scf) runs + I am image number 2 and my work is about 3 scf runs. I calculate: + q point number 1, representations: + 3 + + Calculation of q = 0.0000000 0.0000000 0.0000000 + + GPU acceleration is ACTIVE. + GPU-aware MPI enabled + + + default + + bravais-lattice index = 0 + lattice parameter (alat) = 11.6825 a.u. + unit-cell volume = 1555.1879 (a.u.)^3 + number of atoms/cell = 5 + number of atomic types = 3 + kinetic-energy cut-off = 80.0000 Ry + charge density cut-off = 320.0000 Ry + convergence threshold = 1.0E-16 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation= PBESOL + ( 1 4 10 8 0 0 0) + + + celldm(1)= 11.68251 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.9917 0.0000 0.0000 ) + a(2) = ( 0.0000 0.9917 0.0000 ) + a(3) = ( 0.0000 0.0000 0.9917 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.0083 0.0000 0.0000 ) + b(2) = ( 0.0000 1.0083 0.0000 ) + b(3) = ( 0.0000 0.0000 1.0083 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (alat units) + 1 Cs 132.9055 tau( 1) = ( 0.49586 0.49586 0.49586 ) + 2 Sn 118.7100 tau( 2) = ( 0.00000 0.00000 0.00000 ) + 3 I 126.9045 tau( 3) = ( 0.49586 0.00000 0.00000 ) + 4 I 126.9045 tau( 4) = ( 0.00000 0.00000 0.49586 ) + 5 I 126.9045 tau( 5) = ( 0.00000 0.49586 0.00000 ) + + Computing dynamical matrix for + q = ( 0.0000000 0.0000000 0.0000000 ) + + 49 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 1106.2746 ( 150165 G-vectors) FFT grid: ( 72, 72, 72) + number of k points= 20 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0630215 0.0630215 0.0630215), wk = 0.0312500 + k( 2) = ( 0.0630215 0.0630215 0.1890645), wk = 0.0937500 + k( 3) = ( 0.0630215 0.0630215 0.3151075), wk = 0.0937500 + k( 4) = ( 0.0630215 0.0630215 0.4411505), wk = 0.0937500 + k( 5) = ( 0.0630215 0.1890645 0.1890645), wk = 0.0937500 + k( 6) = ( 0.0630215 0.1890645 0.3151075), wk = 0.1875000 + k( 7) = ( 0.0630215 0.1890645 0.4411505), wk = 0.1875000 + k( 8) = ( 0.0630215 0.3151075 0.3151075), wk = 0.0937500 + k( 9) = ( 0.0630215 0.3151075 0.4411505), wk = 0.1875000 + k( 10) = ( 0.0630215 0.4411505 0.4411505), wk = 0.0937500 + k( 11) = ( 0.1890645 0.1890645 0.1890645), wk = 0.0312500 + k( 12) = ( 0.1890645 0.1890645 0.3151075), wk = 0.0937500 + k( 13) = ( 0.1890645 0.1890645 0.4411505), wk = 0.0937500 + k( 14) = ( 0.1890645 0.3151075 0.3151075), wk = 0.0937500 + k( 15) = ( 0.1890645 0.3151075 0.4411505), wk = 0.1875000 + k( 16) = ( 0.1890645 0.4411505 0.4411505), wk = 0.0937500 + k( 17) = ( 0.3151075 0.3151075 0.3151075), wk = 0.0312500 + k( 18) = ( 0.3151075 0.3151075 0.4411505), wk = 0.0937500 + k( 19) = ( 0.3151075 0.4411505 0.4411505), wk = 0.0937500 + k( 20) = ( 0.4411505 0.4411505 0.4411505), wk = 0.0312500 + + PseudoPot. # 1 for Cs read from file: + ../pseudo/Cs-nc-pbesol.upf + MD5 check sum: 9d2f2206a14dc5b3b3f3fbfae186bed4 + Pseudo is Norm-conserving + core correction, Zval = 9.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 2384 points, 8 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + l(7) = 3 + l(8) = 3 + + PseudoPot. # 2 for Sn read from file: + ../pseudo/Sn-nc-pbesol.upf + MD5 check sum: c2995d571af40102bfea7461443d92cf + Pseudo is Norm-conserving + core correction, Zval = 14.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1628 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + + PseudoPot. # 3 for I read from file: + ../pseudo/I-nc-pbesol.upf + MD5 check sum: 80ed5ceb2eb9c553cfb6760a299d9c5b + Pseudo is Norm-conserving + core correction, Zval = 7.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1182 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + + Mode symmetry, O_h (m-3m) point group: + + + Atomic displacements: + There are 5 irreducible representations + + Representation 1 3 modes - Not done in this run + + Representation 2 3 modes - Not done in this run + + Representation 3 3 modes - To be done + + Representation 4 3 modes - Not done in this run + + Representation 5 3 modes - Not done in this run + + Compute atoms: 1, + + + PHONON : 3.41s CPU 4.75s WALL + + + + Representation # 3 modes # 7 8 9 + + Self-consistent Calculation + + iter # 1 total cpu time : 10.7 secs av.it.: 4.1 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.426E-08 + + iter # 2 total cpu time : 60.1 secs av.it.: 16.9 + thresh= 1.851E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.051E-08 + + iter # 3 total cpu time : 114.9 secs av.it.: 16.9 + thresh= 1.432E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.182E-10 + + iter # 4 total cpu time : 169.3 secs av.it.: 17.1 + thresh= 2.680E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.509E-11 diff --git a/day2/exercise_ph/solution/step5/out.3_0 b/day2/exercise_ph/solution/step5/out.3_0 new file mode 100644 index 0000000..09418c7 --- /dev/null +++ b/day2/exercise_ph/solution/step5/out.3_0 @@ -0,0 +1,205 @@ + + Program PHONON v.7.2 starts on 11Mar2024 at 12:29:58 + + 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 32 processor cores + Number of MPI processes: 4 + Threads/MPI process: 8 + + MPI processes distributed on 1 nodes + path-images division: nimage = 4 + 503316 MiB available memory on the printing compute node when the environment starts + + Title line not specified: using 'default'. + + Reading xml data from directory: + + ./out/pwscf.save/ + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBESOL + ( 1 4 10 8 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 3405 3405 941 150165 150165 21559 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions in ./out/ + + Image parallelization. There are 4 images and 5 representations + The estimated total work is 16 self-consistent (scf) runs + I am image number 3 and my work is about 6 scf runs. I calculate: + q point number 1, representations: + 4 5 + + Calculation of q = 0.0000000 0.0000000 0.0000000 + + GPU acceleration is ACTIVE. + GPU-aware MPI enabled + + + default + + bravais-lattice index = 0 + lattice parameter (alat) = 11.6825 a.u. + unit-cell volume = 1555.1879 (a.u.)^3 + number of atoms/cell = 5 + number of atomic types = 3 + kinetic-energy cut-off = 80.0000 Ry + charge density cut-off = 320.0000 Ry + convergence threshold = 1.0E-16 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation= PBESOL + ( 1 4 10 8 0 0 0) + + + celldm(1)= 11.68251 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.9917 0.0000 0.0000 ) + a(2) = ( 0.0000 0.9917 0.0000 ) + a(3) = ( 0.0000 0.0000 0.9917 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.0083 0.0000 0.0000 ) + b(2) = ( 0.0000 1.0083 0.0000 ) + b(3) = ( 0.0000 0.0000 1.0083 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (alat units) + 1 Cs 132.9055 tau( 1) = ( 0.49586 0.49586 0.49586 ) + 2 Sn 118.7100 tau( 2) = ( 0.00000 0.00000 0.00000 ) + 3 I 126.9045 tau( 3) = ( 0.49586 0.00000 0.00000 ) + 4 I 126.9045 tau( 4) = ( 0.00000 0.00000 0.49586 ) + 5 I 126.9045 tau( 5) = ( 0.00000 0.49586 0.00000 ) + + Computing dynamical matrix for + q = ( 0.0000000 0.0000000 0.0000000 ) + + 49 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 1106.2746 ( 150165 G-vectors) FFT grid: ( 72, 72, 72) + number of k points= 20 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0630215 0.0630215 0.0630215), wk = 0.0312500 + k( 2) = ( 0.0630215 0.0630215 0.1890645), wk = 0.0937500 + k( 3) = ( 0.0630215 0.0630215 0.3151075), wk = 0.0937500 + k( 4) = ( 0.0630215 0.0630215 0.4411505), wk = 0.0937500 + k( 5) = ( 0.0630215 0.1890645 0.1890645), wk = 0.0937500 + k( 6) = ( 0.0630215 0.1890645 0.3151075), wk = 0.1875000 + k( 7) = ( 0.0630215 0.1890645 0.4411505), wk = 0.1875000 + k( 8) = ( 0.0630215 0.3151075 0.3151075), wk = 0.0937500 + k( 9) = ( 0.0630215 0.3151075 0.4411505), wk = 0.1875000 + k( 10) = ( 0.0630215 0.4411505 0.4411505), wk = 0.0937500 + k( 11) = ( 0.1890645 0.1890645 0.1890645), wk = 0.0312500 + k( 12) = ( 0.1890645 0.1890645 0.3151075), wk = 0.0937500 + k( 13) = ( 0.1890645 0.1890645 0.4411505), wk = 0.0937500 + k( 14) = ( 0.1890645 0.3151075 0.3151075), wk = 0.0937500 + k( 15) = ( 0.1890645 0.3151075 0.4411505), wk = 0.1875000 + k( 16) = ( 0.1890645 0.4411505 0.4411505), wk = 0.0937500 + k( 17) = ( 0.3151075 0.3151075 0.3151075), wk = 0.0312500 + k( 18) = ( 0.3151075 0.3151075 0.4411505), wk = 0.0937500 + k( 19) = ( 0.3151075 0.4411505 0.4411505), wk = 0.0937500 + k( 20) = ( 0.4411505 0.4411505 0.4411505), wk = 0.0312500 + + PseudoPot. # 1 for Cs read from file: + ../pseudo/Cs-nc-pbesol.upf + MD5 check sum: 9d2f2206a14dc5b3b3f3fbfae186bed4 + Pseudo is Norm-conserving + core correction, Zval = 9.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 2384 points, 8 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + l(7) = 3 + l(8) = 3 + + PseudoPot. # 2 for Sn read from file: + ../pseudo/Sn-nc-pbesol.upf + MD5 check sum: c2995d571af40102bfea7461443d92cf + Pseudo is Norm-conserving + core correction, Zval = 14.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1628 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + + PseudoPot. # 3 for I read from file: + ../pseudo/I-nc-pbesol.upf + MD5 check sum: 80ed5ceb2eb9c553cfb6760a299d9c5b + Pseudo is Norm-conserving + core correction, Zval = 7.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1182 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + + Mode symmetry, O_h (m-3m) point group: + + + Atomic displacements: + There are 5 irreducible representations + + Representation 1 3 modes - Not done in this run + + Representation 2 3 modes - Not done in this run + + Representation 3 3 modes - Not done in this run + + Representation 4 3 modes - To be done + + Representation 5 3 modes - To be done + + Compute atoms: 3, 4, 5, + + + PHONON : 3.46s CPU 4.76s WALL + + + + Representation # 4 modes # 10 11 12 + + Self-consistent Calculation + + iter # 1 total cpu time : 33.2 secs av.it.: 6.0 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.322E-08 + + iter # 2 total cpu time : 103.1 secs av.it.: 17.6 + thresh= 2.079E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.228E-08 + + iter # 3 total cpu time : 165.6 secs av.it.: 16.6 + thresh= 2.286E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.038E-11 diff --git a/day2/exercise_ph/solution/step5/ph.CnSnI3.recover.out b/day2/exercise_ph/solution/step5/ph.CnSnI3.recover.out index 635f384..c125676 100644 --- a/day2/exercise_ph/solution/step5/ph.CnSnI3.recover.out +++ b/day2/exercise_ph/solution/step5/ph.CnSnI3.recover.out @@ -1,5 +1,5 @@ - Program PHONON v.7.2 starts on 10Mar2024 at 10:38:56 + Program PHONON v.7.2 starts on 11Mar2024 at 12:22:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -15,7 +15,7 @@ Threads/MPI process: 8 MPI processes distributed on 1 nodes - 503378 MiB available memory on the printing compute node when the environment starts + 504820 MiB available memory on the printing compute node when the environment starts Reading input from ph.CnSnI3.recover.in Title line not specified: using 'default'. @@ -128,7 +128,7 @@ k( 20) = ( 0.4411505 0.4411505 0.4411505), wk = 0.0312500 PseudoPot. # 1 for Cs read from file: - ../../pseudo/Cs-nc-pbesol.upf + ../pseudo/Cs-nc-pbesol.upf MD5 check sum: 9d2f2206a14dc5b3b3f3fbfae186bed4 Pseudo is Norm-conserving + core correction, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann @@ -143,7 +143,7 @@ l(8) = 3 PseudoPot. # 2 for Sn read from file: - ../../pseudo/Sn-nc-pbesol.upf + ../pseudo/Sn-nc-pbesol.upf MD5 check sum: c2995d571af40102bfea7461443d92cf Pseudo is Norm-conserving + core correction, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann @@ -156,7 +156,7 @@ l(6) = 2 PseudoPot. # 3 for I read from file: - ../../pseudo/I-nc-pbesol.upf + ../pseudo/I-nc-pbesol.upf MD5 check sum: 80ed5ceb2eb9c553cfb6760a299d9c5b Pseudo is Norm-conserving + core correction, Zval = 7.0 Generated using ONCVPSP code by D. R. Hamann @@ -185,7 +185,7 @@ Representation 5 3 modes - Done - PHONON : 0.64s CPU 0.69s WALL + PHONON : 0.68s CPU 0.71s WALL Number of q in the star = 1 @@ -222,7 +222,7 @@ freq ( 10- 12) = 38.7 [cm-1] --> T_1u G_15 G_4- I freq ( 13- 15) = 78.2 [cm-1] --> T_1u G_15 G_4- I - PHONON : 0.64s CPU 0.71s WALL + PHONON : 0.69s CPU 0.73s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.02s WALL ( 1 calls) @@ -232,7 +232,7 @@ DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) - dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) + dynmatrix : 0.01s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) @@ -242,15 +242,15 @@ General routines fft : 0.01s CPU 0.01s WALL ( 14 calls) 0.01s GPU ( 14 calls) - davcio : 0.00s CPU 0.04s WALL ( 20 calls) + davcio : 0.00s CPU 0.05s WALL ( 20 calls) Additional routines - PHONON : 0.64s CPU 0.71s WALL + PHONON : 0.69s CPU 0.73s WALL - This run was terminated on: 10:38:57 10Mar2024 + This run was terminated on: 12:22:37 11Mar2024 =------------------------------------------------------------------------------= JOB DONE. diff --git a/day2/exercise_ph/solution/step5/submit.job b/day2/exercise_ph/solution/step5/submit.job index 88f1f50..b69b726 100644 --- a/day2/exercise_ph/solution/step5/submit.job +++ b/day2/exercise_ph/solution/step5/submit.job @@ -8,6 +8,7 @@ #SBATCH --job-name=phstep1 #SBATCH --error=err.job-%j #SBATCH --output=out.job-%j +#SBATCH --exclusive module purge module load profile/chem-phys @@ -16,7 +17,6 @@ module load quantum-espresso/7.2--openmpi--4.1.4--nvhpc--23.1-openblas-cuda-11.8 export OMP_NUM_THREADS=8 export OMP_PLACES=cores; export OMP_PROC_BIND=close export ESPRESSO_PSEUDO=../../../pseudo -export nimages=2 -srun -n 2 --cpu-bind=cores --cpus-per-task=$SLURM_CPUS_PER_TASK ph.x -ni $nimages -nk 1 -i ph.CnSnI3.in > ph.CnSnI3.out +srun -n 4 --cpu-bind=cores --cpus-per-task=$SLURM_CPUS_PER_TASK ph.x -ni 4 -nk 1 -i ph.CnSnI3.in > out.0_0 srun -n 1 --cpu-bind=cores --cpus-per-task=$SLURM_CPUS_PER_TASK ph.x -ni 1 -nk 1 -i ph.CnSnI3.recover.in > ph.CnSnI3.recover.out