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 12:14:22 -278.133597 1.160871 BFGS: 1 12:14:23 -278.729449 1.070599 BFGS: 2 12:14:25 -280.224830 0.783393 BFGS: 3 12:14:25 -281.234036 0.465273 BFGS: 4 12:14:26 -281.698331 0.146181 BFGS: 5 12:14:26 -281.721790 0.190314 BFGS: 6 12:14:26 -281.723309 0.187478 BFGS: 7 12:14:27 -281.743786 0.160764 BFGS: 8 12:14:28 -281.762389 0.145103 BFGS: 9 12:14:29 -281.782065 0.133885 BFGS: 10 12:14:30 -281.802669 0.125030 BFGS: 11 12:14:30 -281.823904 0.117690 BFGS: 12 12:14:31 -281.845524 0.116655 BFGS: 13 12:14:31 -281.867335 0.118855 BFGS: 14 12:14:33 -281.889179 0.119761 BFGS: 15 12:14:34 -281.910927 0.119695 BFGS: 16 12:14:35 -281.932478 0.118902 BFGS: 17 12:14:36 -281.953749 0.117571 BFGS: 18 12:14:38 -281.974680 0.115852 BFGS: 19 12:14:38 -281.995227 0.113864 BFGS: 20 12:14:40 -282.015364 0.111704 BFGS: 21 12:14:41 -282.035073 0.109446 BFGS: 22 12:14:42 -282.054350 0.107151 BFGS: 23 12:14:44 -282.073200 0.104867 BFGS: 24 12:14:44 -282.091631 0.102631 BFGS: 25 12:14:45 -282.109660 0.100474 BFGS: 26 12:14:47 -282.127308 0.098418 BFGS: 27 12:14:48 -282.144597 0.096482 BFGS: 28 12:14:50 -282.161555 0.094681 BFGS: 29 12:14:52 -282.178209 0.093025 BFGS: 30 12:14:54 -282.194126 0.077009 BFGS: 31 12:14:55 -282.208948 0.077918 BFGS: 32 12:14:56 -282.223703 0.078521 BFGS: 33 12:14:58 -282.238395 0.078908 BFGS: 34 12:15:00 -282.253032 0.079155 BFGS: 35 12:15:02 -282.267628 0.079329 BFGS: 36 12:15:04 -282.282203 0.079495 BFGS: 37 12:15:06 -282.296782 0.079724 BFGS: 38 12:15:09 -282.311400 0.080127 BFGS: 39 12:15:12 -282.326142 0.080779 BFGS: 40 12:15:15 -282.341145 0.081894 BFGS: 41 12:15:19 -282.356651 0.083993 BFGS: 42 12:15:21 -282.373151 0.088310 BFGS: 43 12:15:23 -282.391740 0.097886 BFGS: 44 12:15:25 -282.415185 0.121165 BFGS: 45 12:15:28 -282.452362 0.188005 BFGS: 46 12:15:31 -282.551544 0.466989 BFGS: 47 12:15:33 -283.063108 0.878406 BFGS: 48 12:15:36 -282.769565 1.023973 BFGS: 49 12:15:39 -283.061185 0.730305 BFGS: 50 12:15:41 -282.408666 2.712297 BFGS: 51 12:15:43 -283.113540 0.191357 BFGS: 52 12:15:45 -283.118480 0.240091 BFGS: 53 12:15:48 -283.128291 0.291387 BFGS: 54 12:15:50 -283.153919 0.326824 BFGS: 55 12:15:53 -283.174417 0.306926 BFGS: 56 12:15:55 -283.190592 0.276890 BFGS: 57 12:15:57 -283.201454 0.183883 BFGS: 58 12:15:58 -283.205077 0.038561 BFGS: 59 12:15:59 -283.205153 0.011137 BFGS: 60 12:16:00 -283.205192 0.000229 BFGS: 61 12:16:01 -283.205197 0.000074 BFGS: 62 12:16:02 -283.205198 0.000004 BFGS: 63 12:16:04 -283.205198 0.000000 BFGS: 64 12:16:04 -283.205198 0.000000 Minimization converged after 64 steps. Maximum force component: 1.1213777727795158e-09 eV/Angstrom Maximum stress component: 7.520712771460472e-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 = [[5.77749912e-33 1.11002334e-32 4.52282218e-33] [5.71269004e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.91173198e-33] [5.00000000e-01 3.11027939e-33 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([[8.916688089634015, 5.859729959945754e-33, 6.043810100999196e-32], [-8.374247562134875e-33, 8.916688089634015, -2.6447135088070682e-17], [2.216890431335623e-33, -2.6447135088070667e-17, 8.916688089634015]]) forces = [[-1.46542222e-30 9.52524441e-31 1.90504888e-30] [ 8.05982219e-31 1.46542222e-30 -1.90504888e-30] [-4.93857129e-64 2.93084443e-31 -8.79253330e-31] [ 1.17233777e-30 -1.17233777e-30 1.46542222e-31] [ 7.87664441e-31 1.50205777e-30 -1.17233777e-30] [-8.79253330e-31 -2.96747999e-30 1.06243111e-30] [ 1.09906666e-30 -3.48037776e-30 -1.09906666e-30] [-8.05982219e-31 1.46542222e-31 7.32711108e-32] [ 3.66355554e-30 -1.24560888e-30 1.24560888e-30] [-2.15233888e-30 3.00411554e-30 -2.49121777e-30] [ 2.28972221e-30 -3.27888221e-30 -3.02243332e-30] [ 1.19981444e-30 8.79253330e-31 4.39626665e-30] [ 4.24972443e-30 2.93084443e-31 -4.10318221e-30] [ 5.86168886e-31 -2.93084443e-31 -1.65775888e-30] [ 8.13309330e-30 -1.53869333e-30 -8.79253330e-31] [ 3.37047110e-30 -1.75850666e-30 1.46542222e-30] [ 4.54280887e-30 -4.88979162e-48 1.64859999e-30] [ 1.46542222e-31 -8.79253330e-31 -2.78430221e-30] [ 3.51701332e-30 -7.32711108e-32 -4.02991109e-31] [ 1.31887999e-30 -2.49121777e-30 -2.63775999e-30] [ 3.22392888e-30 -2.01495555e-30 5.86168886e-31] [ 7.32711108e-32 5.86168886e-31 -9.67178663e-30] [ 6.30131553e-30 -1.19981444e-30 8.86580441e-30] [ 1.90504888e-30 -5.86168886e-31 2.34467555e-30] [ 1.12137777e-09 1.12137777e-09 1.12137777e-09] [-1.12137777e-09 -1.12137777e-09 1.12137777e-09] [-1.12137777e-09 1.12137777e-09 -1.12137777e-09] [ 1.12137777e-09 -1.12137777e-09 -1.12137777e-09] [ 1.12137777e-09 1.12137777e-09 -1.12137777e-09] [-1.12137777e-09 -1.12137777e-09 -1.12137777e-09] [ 1.12137777e-09 -1.12137777e-09 1.12137777e-09] [-1.12137777e-09 1.12137777e-09 1.12137777e-09] [ 1.12137777e-09 1.12137777e-09 -1.12137777e-09] [ 1.12137777e-09 -1.12137777e-09 1.12137777e-09] [-1.12137777e-09 1.12137777e-09 1.12137777e-09] [-1.12137777e-09 -1.12137777e-09 1.12137777e-09] [-1.12137777e-09 1.12137777e-09 -1.12137777e-09] [ 1.12137777e-09 -1.12137777e-09 -1.12137777e-09] [ 1.12137777e-09 1.12137777e-09 1.12137777e-09] [-1.12137777e-09 -1.12137777e-09 1.12137777e-09] [-1.12137777e-09 1.12137777e-09 -1.12137777e-09] [ 1.12137777e-09 1.12137777e-09 -1.12137777e-09] [-1.12137777e-09 -1.12137777e-09 -1.12137777e-09] [ 1.12137777e-09 -1.12137777e-09 1.12137777e-09] [ 1.12137777e-09 1.12137777e-09 -1.12137777e-09] [ 1.12137777e-09 -1.12137777e-09 1.12137777e-09] [-1.12137777e-09 -1.12137777e-09 1.12137777e-09] [-1.12137777e-09 1.12137777e-09 -1.12137777e-09] [ 1.12137777e-09 1.12137777e-09 1.12137777e-09] [ 1.12137777e-09 -1.12137777e-09 -1.12137777e-09] [-1.12137777e-09 -1.12137777e-09 -1.12137777e-09] [-1.12137777e-09 1.12137777e-09 1.12137777e-09] [-1.12137777e-09 1.12137777e-09 1.12137777e-09] [ 1.12137777e-09 -1.12137777e-09 -1.12137777e-09] [ 1.12137777e-09 1.12137777e-09 1.12137777e-09] [-1.12137777e-09 -1.12137777e-09 -1.12137777e-09]] stress = [ 7.52071277e-11 7.52071277e-11 7.52071277e-11 -3.41291387e-26 4.13411013e-34 -1.41554975e-49] energy per atom = -4.995154202443152 =============================================== ==== 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 12:16:28 -278.716525 0.538222 BFGS: 1 12:16:28 -278.847343 0.482558 BFGS: 2 12:16:29 -279.351561 0.164770 BFGS: 3 12:16:30 -279.381628 0.107250 BFGS: 4 12:16:30 -279.382196 0.110899 BFGS: 5 12:16:32 -279.388021 0.141350 BFGS: 6 12:16:32 -279.402153 0.200432 BFGS: 7 12:16:33 -279.417046 0.247857 BFGS: 8 12:16:33 -279.432704 0.287477 BFGS: 9 12:16:34 -279.448912 0.320370 BFGS: 10 12:16:35 -279.465656 0.347261 BFGS: 11 12:16:36 -279.483111 0.368845 BFGS: 12 12:16:37 -279.501580 0.385810 BFGS: 13 12:16:37 -279.521403 0.398815 BFGS: 14 12:16:38 -279.540619 0.395086 BFGS: 15 12:16:38 -279.565540 0.401173 BFGS: 16 12:16:39 -279.592634 0.404876 BFGS: 17 12:16:40 -279.621847 0.406570 BFGS: 18 12:16:41 -279.653119 0.406566 BFGS: 19 12:16:43 -279.686386 0.417363 BFGS: 20 12:16:44 -279.721580 0.430331 BFGS: 21 12:16:47 -279.758627 0.441811 BFGS: 22 12:16:49 -279.797453 0.451849 BFGS: 23 12:16:51 -279.837979 0.460487 BFGS: 24 12:16:51 -279.880124 0.467761 BFGS: 25 12:16:52 -279.923803 0.473708 BFGS: 26 12:16:53 -279.968931 0.478355 BFGS: 27 12:16:54 -280.015416 0.481729 BFGS: 28 12:16:55 -280.063164 0.483853 BFGS: 29 12:16:56 -280.112074 0.484747 BFGS: 30 12:16:57 -280.162040 0.484428 BFGS: 31 12:16:57 -280.212950 0.482910 BFGS: 32 12:16:58 -280.264683 0.480206 BFGS: 33 12:16:59 -280.317113 0.476328 BFGS: 34 12:17:00 -280.370104 0.471285 BFGS: 35 12:17:01 -280.423510 0.465084 BFGS: 36 12:17:01 -280.477179 0.457733 BFGS: 37 12:17:02 -280.530950 0.449236 BFGS: 38 12:17:03 -280.582567 0.423245 BFGS: 39 12:17:04 -280.634297 0.411129 BFGS: 40 12:17:04 -280.685372 0.397779 BFGS: 41 12:17:05 -280.735581 0.383182 BFGS: 42 12:17:06 -280.784702 0.367316 BFGS: 43 12:17:08 -280.832505 0.350158 BFGS: 44 12:17:09 -280.878746 0.331675 BFGS: 45 12:17:11 -280.923170 0.311827 BFGS: 46 12:17:11 -280.965510 0.290561 BFGS: 47 12:17:12 -281.005482 0.267811 BFGS: 48 12:17:13 -281.042783 0.243488 BFGS: 49 12:17:14 -281.077087 0.217478 BFGS: 50 12:17:15 -281.108037 0.189621 BFGS: 51 12:17:16 -281.135233 0.159692 BFGS: 52 12:17:16 -281.158212 0.127349 BFGS: 53 12:17:18 -281.176410 0.092000 BFGS: 54 12:17:21 -281.189065 0.052400 BFGS: 55 12:17:23 -281.192326 0.017574 BFGS: 56 12:17:25 -281.192683 0.009696 BFGS: 57 12:17:26 -281.192183 0.031632 BFGS: 58 12:17:27 -281.192555 0.006060 BFGS: 59 12:17:28 -281.192455 0.004379 BFGS: 60 12:17:29 -281.192084 0.001148 BFGS: 61 12:17:30 -281.192077 0.000901 BFGS: 62 12:17:31 -281.192066 0.000011 BFGS: 63 12:17:32 -281.192067 0.000001 BFGS: 64 12:17:33 -281.192068 0.000000 Minimization converged after 64 steps. Maximum force component: 2.4385950753653313e-09 eV/Angstrom Maximum stress component: 6.170371266600415e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.28102615e-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([[7.757685879365283, 8.708423381298804e-33, -1.5157198535498929e-32], [1.9115614283856917e-32, 7.757685879365283, -8.701970361891581e-18], [1.27353680547669e-32, -8.701970361891584e-18, 7.757685879365283]]) forces = [[ 8.92461370e-30 1.83592053e-29 -2.12915784e-29] [-4.07982340e-30 1.54268322e-29 -2.67738411e-30] [-8.28714129e-30 1.00720640e-29 9.05210818e-30] [ 2.37777208e-29 -1.22394702e-29 2.52439073e-29] [-1.38968985e-29 2.60965267e-29 -1.51080960e-29] [ 8.15964681e-30 -1.01995585e-30 2.14190729e-29] [ 1.83592053e-29 -8.15964681e-30 9.15285896e-48] [-2.03991170e-30 -1.22394702e-29 -1.55543267e-29] [-9.56208610e-31 -1.14745033e-30 3.82483444e-31] [ 1.40243929e-30 -3.88858168e-30 1.52993378e-30] [ 1.84866998e-30 -3.18736203e-32 -9.56208610e-31] [-1.14745033e-30 -1.52993378e-30 -1.46618654e-30] [ 5.41851546e-31 1.52993378e-30 2.03991170e-30] [ 3.82483444e-30 1.52993378e-30 7.01219647e-31] [ 9.88082231e-31 -9.88082231e-31 2.13553256e-30] [ 1.72538888e-63 -8.28714129e-31 2.29490066e-30] [-6.37472407e-31 -1.65742826e-30 1.40243929e-30] [ 2.77300497e-30 5.09977925e-31 4.46230685e-31] [ 2.12756416e-30 6.69346027e-30 2.80487859e-30] [ 7.64966888e-31 -8.92461370e-31 1.46817864e-30] [ 2.54988963e-31 -6.37472407e-31 8.92461370e-31] [ 6.31496103e-31 -8.92461370e-31 1.40243929e-30] [ 2.54988963e-31 -2.23115342e-30 -1.14745033e-30] [-1.27494481e-31 -9.88082231e-31 1.91241722e-30] [ 2.43859508e-09 2.43859508e-09 2.43859508e-09] [-2.43859508e-09 -2.43859508e-09 2.43859508e-09] [-2.43859508e-09 2.43859508e-09 -2.43859508e-09] [ 2.43859508e-09 -2.43859508e-09 -2.43859508e-09] [ 2.43859508e-09 2.43859508e-09 -2.43859508e-09] [-2.43859508e-09 -2.43859508e-09 -2.43859508e-09] [ 2.43859508e-09 -2.43859508e-09 2.43859508e-09] [-2.43859508e-09 2.43859508e-09 2.43859508e-09] [ 2.43859508e-09 2.43859508e-09 -2.43859508e-09] [ 2.43859508e-09 -2.43859508e-09 2.43859508e-09] [-2.43859508e-09 2.43859508e-09 2.43859508e-09] [-2.43859508e-09 -2.43859508e-09 2.43859508e-09] [-2.43859508e-09 2.43859508e-09 -2.43859508e-09] [ 2.43859508e-09 -2.43859508e-09 -2.43859508e-09] [ 2.43859508e-09 2.43859508e-09 2.43859508e-09] [-2.43859508e-09 -2.43859508e-09 2.43859508e-09] [-2.43859508e-09 2.43859508e-09 -2.43859508e-09] [ 2.43859508e-09 2.43859508e-09 -2.43859508e-09] [-2.43859508e-09 -2.43859508e-09 -2.43859508e-09] [ 2.43859508e-09 -2.43859508e-09 2.43859508e-09] [ 2.43859508e-09 2.43859508e-09 -2.43859508e-09] [ 2.43859508e-09 -2.43859508e-09 2.43859508e-09] [-2.43859508e-09 -2.43859508e-09 2.43859508e-09] [-2.43859508e-09 2.43859508e-09 -2.43859508e-09] [ 2.43859508e-09 2.43859508e-09 2.43859508e-09] [ 2.43859508e-09 -2.43859508e-09 -2.43859508e-09] [-2.43859508e-09 -2.43859508e-09 -2.43859508e-09] [-2.43859508e-09 2.43859508e-09 2.43859508e-09] [-2.43859508e-09 2.43859508e-09 2.43859508e-09] [ 2.43859508e-09 -2.43859508e-09 -2.43859508e-09] [ 2.43859508e-09 2.43859508e-09 2.43859508e-09] [-2.43859508e-09 -2.43859508e-09 -2.43859508e-09]] stress = [ 6.17037127e-12 6.17037127e-12 6.17037127e-12 -2.97648750e-28 3.49546361e-32 -1.41658374e-48] energy per atom = -4.959205449258829 =============================================== 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