element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_cF56_227_ad_e Parameter names: ['a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.5658', '0.74434794'] Parameter values for parameter set 1: ['8.1218', '0.25464885'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625 ] [0.86934794 0.86934794 0.86934794]] spacegroup = 227 cell = [[8.5658, 0, 0], [0, 8.5658, 0], [0, 0, 8.5658]] ========================================= Step Time Energy fmax BFGS: 0 14:19:22 -278.133597 1.160871 BFGS: 1 14:19:24 -278.729449 1.070599 BFGS: 2 14:19:26 -280.224830 0.783393 BFGS: 3 14:19:29 -281.234036 0.465273 BFGS: 4 14:19:31 -281.698331 0.146181 BFGS: 5 14:19:33 -281.721790 0.190314 BFGS: 6 14:19:36 -281.723309 0.187478 BFGS: 7 14:19:38 -281.743786 0.160764 BFGS: 8 14:19:40 -281.762389 0.145103 BFGS: 9 14:19:43 -281.782065 0.133885 BFGS: 10 14:19:45 -281.802669 0.125030 BFGS: 11 14:19:47 -281.823904 0.117690 BFGS: 12 14:19:50 -281.845524 0.116655 BFGS: 13 14:19:52 -281.867335 0.118855 BFGS: 14 14:19:54 -281.889179 0.119761 BFGS: 15 14:19:56 -281.910927 0.119695 BFGS: 16 14:19:58 -281.932478 0.118902 BFGS: 17 14:20:00 -281.953749 0.117571 BFGS: 18 14:20:02 -281.974680 0.115852 BFGS: 19 14:20:05 -281.995227 0.113864 BFGS: 20 14:20:07 -282.015364 0.111704 BFGS: 21 14:20:09 -282.035073 0.109446 BFGS: 22 14:20:11 -282.054350 0.107151 BFGS: 23 14:20:13 -282.073200 0.104867 BFGS: 24 14:20:15 -282.091631 0.102631 BFGS: 25 14:20:17 -282.109660 0.100474 BFGS: 26 14:20:19 -282.127308 0.098418 BFGS: 27 14:20:22 -282.144597 0.096482 BFGS: 28 14:20:24 -282.161555 0.094681 BFGS: 29 14:20:26 -282.178209 0.093025 BFGS: 30 14:20:28 -282.194126 0.077009 BFGS: 31 14:20:31 -282.208948 0.077918 BFGS: 32 14:20:33 -282.223703 0.078521 BFGS: 33 14:20:35 -282.238395 0.078908 BFGS: 34 14:20:37 -282.253032 0.079155 BFGS: 35 14:20:40 -282.267628 0.079329 BFGS: 36 14:20:42 -282.282203 0.079495 BFGS: 37 14:20:44 -282.296782 0.079724 BFGS: 38 14:20:46 -282.311400 0.080127 BFGS: 39 14:20:48 -282.326142 0.080779 BFGS: 40 14:20:50 -282.341145 0.081894 BFGS: 41 14:20:53 -282.356651 0.083993 BFGS: 42 14:20:55 -282.373151 0.088310 BFGS: 43 14:20:57 -282.391740 0.097886 BFGS: 44 14:20:59 -282.415185 0.121165 BFGS: 45 14:21:01 -282.452362 0.188005 BFGS: 46 14:21:03 -282.551544 0.466989 BFGS: 47 14:21:05 -283.063108 0.878406 BFGS: 48 14:21:07 -282.769565 1.023973 BFGS: 49 14:21:09 -283.061185 0.730306 BFGS: 50 14:21:11 -282.408666 2.712297 BFGS: 51 14:21:13 -283.113540 0.191357 BFGS: 52 14:21:15 -283.118480 0.240091 BFGS: 53 14:21:17 -283.128291 0.291387 BFGS: 54 14:21:19 -283.153919 0.326824 BFGS: 55 14:21:21 -283.174417 0.306926 BFGS: 56 14:21:23 -283.190592 0.276890 BFGS: 57 14:21:25 -283.201454 0.183883 BFGS: 58 14:21:27 -283.205077 0.038561 BFGS: 59 14:21:29 -283.205153 0.011137 BFGS: 60 14:21:31 -283.205192 0.000229 BFGS: 61 14:21:33 -283.205197 0.000074 BFGS: 62 14:21:35 -283.205198 0.000004 BFGS: 63 14:21:37 -283.205198 0.000000 BFGS: 64 14:21:39 -283.205198 0.000000 Minimization converged after 64 steps. Maximum force component: 1.121592475427497e-09 eV/Angstrom Maximum stress component: 7.522665023396798e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 4.91897728e-33 1.67846363e-33] [3.72988323e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.03675980e-33] [5.00000000e-01 1.65881568e-32 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01] [8.51662811e-01 8.51662811e-01 8.51662811e-01] [1.48337189e-01 6.48337189e-01 3.51662811e-01] [6.48337189e-01 3.51662811e-01 1.48337189e-01] [3.51662811e-01 1.48337189e-01 6.48337189e-01] [6.01662811e-01 1.01662811e-01 8.98337189e-01] [3.98337189e-01 3.98337189e-01 3.98337189e-01] [1.01662811e-01 8.98337189e-01 6.01662811e-01] [8.98337189e-01 6.01662811e-01 1.01662811e-01] [1.01662811e-01 6.01662811e-01 8.98337189e-01] [6.01662811e-01 8.98337189e-01 1.01662811e-01] [8.98337189e-01 1.01662811e-01 6.01662811e-01] [6.48337189e-01 1.48337189e-01 3.51662811e-01] [1.48337189e-01 3.51662811e-01 6.48337189e-01] [3.51662811e-01 6.48337189e-01 1.48337189e-01] [8.51662811e-01 3.51662811e-01 3.51662811e-01] [1.48337189e-01 1.48337189e-01 8.51662811e-01] [6.48337189e-01 8.51662811e-01 6.48337189e-01] [6.01662811e-01 6.01662811e-01 3.98337189e-01] [3.98337189e-01 8.98337189e-01 8.98337189e-01] [1.01662811e-01 3.98337189e-01 1.01662811e-01] [1.01662811e-01 1.01662811e-01 3.98337189e-01] [6.01662811e-01 3.98337189e-01 6.01662811e-01] [6.48337189e-01 6.48337189e-01 8.51662811e-01] [1.48337189e-01 8.51662811e-01 1.48337189e-01] [3.51662811e-01 8.51662811e-01 3.51662811e-01] [8.51662811e-01 1.48337189e-01 1.48337189e-01] [8.98337189e-01 3.98337189e-01 8.98337189e-01] [3.98337189e-01 6.01662811e-01 6.01662811e-01] [3.98337189e-01 1.01662811e-01 1.01662811e-01] [8.51662811e-01 6.48337189e-01 6.48337189e-01] [3.51662811e-01 3.51662811e-01 8.51662811e-01] [8.98337189e-01 8.98337189e-01 3.98337189e-01]] cellpar = Cell([[8.916688089634023, 1.729501917115942e-33, -1.0578088653528194e-32], [1.485689952832818e-32, 8.916688089634023, 3.0324492825642026e-17], [1.0507115127955071e-32, 3.032449282564201e-17, 8.916688089634023]]) forces = [[ 5.02822998e-30 2.23476888e-30 -3.22392888e-30] [ 7.32711108e-31 -1.34560164e-47 -3.95663998e-30] [-6.74094219e-30 7.62019552e-30 -4.10318221e-30] [ 2.49121777e-30 -1.90504888e-30 -3.66355554e-30] [-3.07738665e-30 -2.05159110e-30 1.17233777e-30] [-3.37047110e-30 -5.12897776e-30 1.75850666e-30] [-3.51701332e-30 7.03402664e-30 2.93084443e-31] [ 1.68523555e-30 7.18056886e-30 2.93084443e-30] [-6.96075553e-31 6.77757775e-31 -1.53869333e-30] [-3.53533110e-30 -1.00381422e-29 1.68523555e-30] [ 2.43626443e-30 -9.70842218e-31 -3.11402221e-30] [ 5.49533331e-31 -5.64187553e-30 -4.39626665e-31] [ 6.08150220e-30 2.34467555e-30 -7.32711108e-32] [-2.16149777e-30 1.46542222e-30 -2.93084443e-30] [-7.32711108e-31 -1.90504888e-30 -1.46542222e-30] [ 4.39626665e-31 5.67851109e-31 -8.79253330e-31] [ 7.32711108e-31 7.32711108e-32 3.18729332e-30] [-2.01495555e-30 2.45458221e-30 -2.71103110e-30] [-2.05159110e-30 1.02579555e-29 -1.83177777e-30] [ 1.31887999e-30 -2.06990888e-30 -2.08822666e-30] [-2.93084443e-31 -8.79253330e-31 -1.24560888e-30] [ 1.61196444e-30 -8.79253330e-31 5.64187553e-30] [ 1.41046888e-30 1.43611377e-29 -2.78430221e-30] [-2.93084443e-31 2.93084443e-31 -1.31887999e-30] [ 1.12159248e-09 1.12159248e-09 1.12159248e-09] [-1.12159248e-09 -1.12159248e-09 1.12159248e-09] [-1.12159248e-09 1.12159248e-09 -1.12159248e-09] [ 1.12159248e-09 -1.12159248e-09 -1.12159248e-09] [ 1.12159248e-09 1.12159248e-09 -1.12159248e-09] [-1.12159248e-09 -1.12159248e-09 -1.12159248e-09] [ 1.12159248e-09 -1.12159248e-09 1.12159248e-09] [-1.12159248e-09 1.12159248e-09 1.12159248e-09] [ 1.12159248e-09 1.12159248e-09 -1.12159248e-09] [ 1.12159248e-09 -1.12159248e-09 1.12159248e-09] [-1.12159248e-09 1.12159248e-09 1.12159248e-09] [-1.12159248e-09 -1.12159248e-09 1.12159248e-09] [-1.12159248e-09 1.12159248e-09 -1.12159248e-09] [ 1.12159248e-09 -1.12159248e-09 -1.12159248e-09] [ 1.12159248e-09 1.12159248e-09 1.12159248e-09] [-1.12159248e-09 -1.12159248e-09 1.12159248e-09] [-1.12159248e-09 1.12159248e-09 -1.12159248e-09] [ 1.12159248e-09 1.12159248e-09 -1.12159248e-09] [-1.12159248e-09 -1.12159248e-09 -1.12159248e-09] [ 1.12159248e-09 -1.12159248e-09 1.12159248e-09] [ 1.12159248e-09 1.12159248e-09 -1.12159248e-09] [ 1.12159248e-09 -1.12159248e-09 1.12159248e-09] [-1.12159248e-09 -1.12159248e-09 1.12159248e-09] [-1.12159248e-09 1.12159248e-09 -1.12159248e-09] [ 1.12159248e-09 1.12159248e-09 1.12159248e-09] [ 1.12159248e-09 -1.12159248e-09 -1.12159248e-09] [-1.12159248e-09 -1.12159248e-09 -1.12159248e-09] [-1.12159248e-09 1.12159248e-09 1.12159248e-09] [-1.12159248e-09 1.12159248e-09 1.12159248e-09] [ 1.12159248e-09 -1.12159248e-09 -1.12159248e-09] [ 1.12159248e-09 1.12159248e-09 1.12159248e-09] [-1.12159248e-09 -1.12159248e-09 -1.12159248e-09]] stress = [ 7.52266502e-11 7.52266502e-11 7.52266502e-11 -2.45805415e-29 6.71792896e-34 2.80256089e-51] energy per atom = -4.995154202443092 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625 ] [0.37964885 0.37964885 0.37964885]] spacegroup = 227 cell = [[8.1218, 0, 0], [0, 8.1218, 0], [0, 0, 8.1218]] ========================================= Step Time Energy fmax BFGS: 0 14:25:27 -278.716525 0.538222 BFGS: 1 14:25:29 -278.847343 0.482558 BFGS: 2 14:25:31 -279.351561 0.164770 BFGS: 3 14:25:33 -279.381628 0.107250 BFGS: 4 14:25:35 -279.382196 0.110899 BFGS: 5 14:25:37 -279.388021 0.141350 BFGS: 6 14:25:39 -279.402153 0.200432 BFGS: 7 14:25:41 -279.417046 0.247857 BFGS: 8 14:25:43 -279.432704 0.287477 BFGS: 9 14:25:46 -279.448912 0.320370 BFGS: 10 14:25:48 -279.465656 0.347261 BFGS: 11 14:25:51 -279.483111 0.368845 BFGS: 12 14:25:53 -279.501580 0.385810 BFGS: 13 14:25:56 -279.521403 0.398815 BFGS: 14 14:25:58 -279.540619 0.395086 BFGS: 15 14:26:00 -279.565540 0.401173 BFGS: 16 14:26:02 -279.592634 0.404876 BFGS: 17 14:26:04 -279.621847 0.406570 BFGS: 18 14:26:06 -279.653119 0.406566 BFGS: 19 14:26:08 -279.686386 0.417363 BFGS: 20 14:26:10 -279.721580 0.430331 BFGS: 21 14:26:12 -279.758627 0.441811 BFGS: 22 14:26:14 -279.797453 0.451849 BFGS: 23 14:26:17 -279.837979 0.460487 BFGS: 24 14:26:19 -279.880124 0.467761 BFGS: 25 14:26:21 -279.923803 0.473708 BFGS: 26 14:26:24 -279.968931 0.478355 BFGS: 27 14:26:26 -280.015416 0.481729 BFGS: 28 14:26:29 -280.063164 0.483853 BFGS: 29 14:26:31 -280.112074 0.484747 BFGS: 30 14:26:33 -280.162040 0.484428 BFGS: 31 14:26:35 -280.212950 0.482910 BFGS: 32 14:26:38 -280.264683 0.480206 BFGS: 33 14:26:40 -280.317113 0.476328 BFGS: 34 14:26:42 -280.370104 0.471285 BFGS: 35 14:26:45 -280.423510 0.465084 BFGS: 36 14:26:47 -280.477179 0.457733 BFGS: 37 14:26:50 -280.530950 0.449236 BFGS: 38 14:26:52 -280.582567 0.423245 BFGS: 39 14:26:54 -280.634297 0.411129 BFGS: 40 14:26:57 -280.685372 0.397779 BFGS: 41 14:26:59 -280.735581 0.383182 BFGS: 42 14:27:01 -280.784702 0.367316 BFGS: 43 14:27:03 -280.832505 0.350158 BFGS: 44 14:27:06 -280.878746 0.331675 BFGS: 45 14:27:08 -280.923170 0.311827 BFGS: 46 14:27:10 -280.965510 0.290561 BFGS: 47 14:27:13 -281.005482 0.267811 BFGS: 48 14:27:15 -281.042783 0.243488 BFGS: 49 14:27:17 -281.077087 0.217478 BFGS: 50 14:27:20 -281.108037 0.189621 BFGS: 51 14:27:22 -281.135233 0.159692 BFGS: 52 14:27:24 -281.158212 0.127349 BFGS: 53 14:27:27 -281.176410 0.092000 BFGS: 54 14:27:29 -281.189065 0.052400 BFGS: 55 14:27:31 -281.192326 0.017574 BFGS: 56 14:27:34 -281.192683 0.009696 BFGS: 57 14:27:36 -281.192183 0.031632 BFGS: 58 14:27:38 -281.192555 0.006060 BFGS: 59 14:27:41 -281.192455 0.004379 BFGS: 60 14:27:43 -281.192084 0.001148 BFGS: 61 14:27:45 -281.192077 0.000901 BFGS: 62 14:27:48 -281.192066 0.000011 BFGS: 63 14:27:50 -281.192067 0.000001 BFGS: 64 14:27:53 -281.192068 0.000000 Minimization converged after 64 steps. Maximum force component: 2.438597604897145e-09 eV/Angstrom Maximum stress component: 6.182081457201822e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.01736297e-33 0.00000000e+00 0.00000000e+00] [2.69497312e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.09979571e-32] [5.00000000e-01 2.36592621e-32 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01] [3.81888390e-01 3.81888390e-01 3.81888390e-01] [6.18111610e-01 1.18111610e-01 8.81888390e-01] [1.18111610e-01 8.81888390e-01 6.18111610e-01] [8.81888390e-01 6.18111610e-01 1.18111610e-01] [1.31888390e-01 6.31888390e-01 3.68111610e-01] [8.68111610e-01 8.68111610e-01 8.68111610e-01] [6.31888390e-01 3.68111610e-01 1.31888390e-01] [3.68111610e-01 1.31888390e-01 6.31888390e-01] [6.31888390e-01 1.31888390e-01 3.68111610e-01] [1.31888390e-01 3.68111610e-01 6.31888390e-01] [3.68111610e-01 6.31888390e-01 1.31888390e-01] [1.18111610e-01 6.18111610e-01 8.81888390e-01] [6.18111610e-01 8.81888390e-01 1.18111610e-01] [8.81888390e-01 1.18111610e-01 6.18111610e-01] [3.81888390e-01 8.81888390e-01 8.81888390e-01] [6.18111610e-01 6.18111610e-01 3.81888390e-01] [1.18111610e-01 3.81888390e-01 1.18111610e-01] [1.31888390e-01 1.31888390e-01 8.68111610e-01] [8.68111610e-01 3.68111610e-01 3.68111610e-01] [6.31888390e-01 8.68111610e-01 6.31888390e-01] [6.31888390e-01 6.31888390e-01 8.68111610e-01] [1.31888390e-01 8.68111610e-01 1.31888390e-01] [1.18111610e-01 1.18111610e-01 3.81888390e-01] [6.18111610e-01 3.81888390e-01 6.18111610e-01] [8.81888390e-01 3.81888390e-01 8.81888390e-01] [3.81888390e-01 6.18111610e-01 6.18111610e-01] [3.68111610e-01 8.68111610e-01 3.68111610e-01] [8.68111610e-01 1.31888390e-01 1.31888390e-01] [8.68111610e-01 6.31888390e-01 6.31888390e-01] [3.81888390e-01 1.18111610e-01 1.18111610e-01] [8.81888390e-01 8.81888390e-01 3.81888390e-01] [3.68111610e-01 3.68111610e-01 8.68111610e-01]] cellpar = Cell([[7.757685879365384, -5.735039504276412e-33, -1.3567896036532557e-32], [-4.0983110662083043e-32, 7.757685879365384, 3.353524485635839e-18], [8.238087754496514e-33, 3.3535244856358108e-18, 7.757685879365384]]) forces = [[ 8.22339405e-30 4.07982340e-30 2.78894178e-30] [-2.27577649e-29 -1.48531071e-29 8.66962473e-30] [-6.05598786e-30 3.56984548e-30 -1.64866301e-29] [ 1.32594261e-29 -1.01995585e-29 -2.44789404e-29] [ 1.17613659e-29 -6.11973511e-30 5.92849338e-30] [ 2.75388080e-29 2.03991170e-30 1.83592053e-29] [ 2.07816005e-29 1.00083168e-29 1.08290625e-29] [-6.50221855e-30 9.81707506e-30 2.26302704e-30] [ 1.00401904e-30 8.92461370e-31 -1.49407595e-31] [ 2.03991170e-30 -1.21119757e-30 3.25110927e-30] [-4.30293875e-31 9.24334990e-31 1.91241722e-30] [ 1.21119757e-30 5.09977925e-31 2.48614239e-30] [-2.47020558e-30 -2.16740618e-30 2.54988963e-30] [-6.37472407e-31 1.65742826e-30 -7.01219647e-31] [ 3.66546634e-31 -1.08370309e-30 -1.59368102e-31] [ 7.01219647e-31 1.40243929e-30 7.01219647e-31] [ 1.27494481e-30 2.61363687e-30 7.01219647e-31] [-1.27494481e-31 1.37056567e-30 -1.25900800e-30] [ 1.33869205e-30 -2.54988963e-30 -2.54988963e-31] [ 5.09977925e-31 5.09977925e-31 1.78492274e-30] [ 6.37472407e-31 8.92461370e-31 5.88665926e-31] [ 2.54988963e-31 -6.37472407e-31 3.31485652e-30] [-2.03991170e-30 2.80487859e-30 2.35864791e-30] [ 1.12752932e-30 1.35462886e-30 3.02799393e-31] [ 2.43859760e-09 2.43859760e-09 2.43859760e-09] [-2.43859760e-09 -2.43859760e-09 2.43859760e-09] [-2.43859760e-09 2.43859760e-09 -2.43859760e-09] [ 2.43859760e-09 -2.43859760e-09 -2.43859760e-09] [ 2.43859760e-09 2.43859760e-09 -2.43859760e-09] [-2.43859760e-09 -2.43859760e-09 -2.43859760e-09] [ 2.43859760e-09 -2.43859760e-09 2.43859760e-09] [-2.43859760e-09 2.43859760e-09 2.43859760e-09] [ 2.43859760e-09 2.43859760e-09 -2.43859760e-09] [ 2.43859760e-09 -2.43859760e-09 2.43859760e-09] [-2.43859760e-09 2.43859760e-09 2.43859760e-09] [-2.43859760e-09 -2.43859760e-09 2.43859760e-09] [-2.43859760e-09 2.43859760e-09 -2.43859760e-09] [ 2.43859760e-09 -2.43859760e-09 -2.43859760e-09] [ 2.43859760e-09 2.43859760e-09 2.43859760e-09] [-2.43859760e-09 -2.43859760e-09 2.43859760e-09] [-2.43859760e-09 2.43859760e-09 -2.43859760e-09] [ 2.43859760e-09 2.43859760e-09 -2.43859760e-09] [-2.43859760e-09 -2.43859760e-09 -2.43859760e-09] [ 2.43859760e-09 -2.43859760e-09 2.43859760e-09] [ 2.43859760e-09 2.43859760e-09 -2.43859760e-09] [ 2.43859760e-09 -2.43859760e-09 2.43859760e-09] [-2.43859760e-09 -2.43859760e-09 2.43859760e-09] [-2.43859760e-09 2.43859760e-09 -2.43859760e-09] [ 2.43859760e-09 2.43859760e-09 2.43859760e-09] [ 2.43859760e-09 -2.43859760e-09 -2.43859760e-09] [-2.43859760e-09 -2.43859760e-09 -2.43859760e-09] [-2.43859760e-09 2.43859760e-09 2.43859760e-09] [-2.43859760e-09 2.43859760e-09 2.43859760e-09] [ 2.43859760e-09 -2.43859760e-09 -2.43859760e-09] [ 2.43859760e-09 2.43859760e-09 2.43859760e-09] [-2.43859760e-09 -2.43859760e-09 -2.43859760e-09]] stress = [ 6.18208146e-12 6.18208146e-12 6.18208146e-12 -2.43669575e-28 7.74706767e-60 -4.10747676e-60] energy per atom = -4.959205449259192 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1