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 16:06:38 -278.133597 1.1609 BFGS: 1 16:06:39 -278.729449 1.0706 BFGS: 2 16:06:40 -280.224830 0.7834 BFGS: 3 16:06:41 -281.234036 0.4653 BFGS: 4 16:06:42 -281.698331 0.1462 BFGS: 5 16:06:43 -281.721790 0.1903 BFGS: 6 16:06:44 -281.723309 0.1875 BFGS: 7 16:06:45 -281.743786 0.1608 BFGS: 8 16:06:46 -281.762389 0.1451 BFGS: 9 16:06:46 -281.782065 0.1339 BFGS: 10 16:06:46 -281.802669 0.1250 BFGS: 11 16:06:47 -281.823904 0.1177 BFGS: 12 16:06:48 -281.845524 0.1167 BFGS: 13 16:06:48 -281.867335 0.1189 BFGS: 14 16:06:49 -281.889179 0.1198 BFGS: 15 16:06:50 -281.910927 0.1197 BFGS: 16 16:06:51 -281.932478 0.1189 BFGS: 17 16:06:53 -281.953749 0.1176 BFGS: 18 16:06:56 -281.974680 0.1159 BFGS: 19 16:06:59 -281.995227 0.1139 BFGS: 20 16:07:04 -282.015364 0.1117 BFGS: 21 16:07:08 -282.035073 0.1094 BFGS: 22 16:07:11 -282.054350 0.1072 BFGS: 23 16:07:12 -282.073200 0.1049 BFGS: 24 16:07:14 -282.091631 0.1026 BFGS: 25 16:07:15 -282.109660 0.1005 BFGS: 26 16:07:16 -282.127308 0.0984 BFGS: 27 16:07:18 -282.144597 0.0965 BFGS: 28 16:07:19 -282.161555 0.0947 BFGS: 29 16:07:21 -282.178209 0.0930 BFGS: 30 16:07:23 -282.194126 0.0770 BFGS: 31 16:07:24 -282.208948 0.0779 BFGS: 32 16:07:26 -282.223703 0.0785 BFGS: 33 16:07:26 -282.238395 0.0789 BFGS: 34 16:07:27 -282.253032 0.0792 BFGS: 35 16:07:29 -282.267628 0.0793 BFGS: 36 16:07:30 -282.282203 0.0795 BFGS: 37 16:07:31 -282.296782 0.0797 BFGS: 38 16:07:32 -282.311400 0.0801 BFGS: 39 16:07:33 -282.326142 0.0808 BFGS: 40 16:07:33 -282.341145 0.0819 BFGS: 41 16:07:33 -282.356651 0.0840 BFGS: 42 16:07:35 -282.373151 0.0883 BFGS: 43 16:07:35 -282.391740 0.0979 BFGS: 44 16:07:36 -282.415185 0.1212 BFGS: 45 16:07:37 -282.452362 0.1880 BFGS: 46 16:07:38 -282.551544 0.4670 BFGS: 47 16:07:41 -283.063108 0.8784 BFGS: 48 16:07:42 -282.769565 1.0240 BFGS: 49 16:07:43 -283.061185 0.7303 BFGS: 50 16:07:45 -282.408666 2.7123 BFGS: 51 16:07:46 -283.113540 0.1914 BFGS: 52 16:07:47 -283.118480 0.2401 BFGS: 53 16:07:48 -283.128291 0.2914 BFGS: 54 16:07:49 -283.153919 0.3268 BFGS: 55 16:07:50 -283.174417 0.3069 BFGS: 56 16:07:51 -283.190592 0.2769 BFGS: 57 16:07:52 -283.201454 0.1839 BFGS: 58 16:07:53 -283.205077 0.0386 BFGS: 59 16:07:54 -283.205153 0.0111 BFGS: 60 16:07:54 -283.205192 0.0002 BFGS: 61 16:07:55 -283.205197 0.0001 BFGS: 62 16:07:55 -283.205198 0.0000 BFGS: 63 16:07:56 -283.205198 0.0000 BFGS: 64 16:07:57 -283.205198 0.0000 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 16:08:16 -278.716525 0.5382 BFGS: 1 16:08:17 -278.847343 0.4826 BFGS: 2 16:08:18 -279.351561 0.1648 BFGS: 3 16:08:19 -279.381628 0.1073 BFGS: 4 16:08:20 -279.382196 0.1109 BFGS: 5 16:08:21 -279.388021 0.1413 BFGS: 6 16:08:22 -279.402153 0.2004 BFGS: 7 16:08:23 -279.417046 0.2479 BFGS: 8 16:08:23 -279.432704 0.2875 BFGS: 9 16:08:24 -279.448912 0.3204 BFGS: 10 16:08:25 -279.465656 0.3473 BFGS: 11 16:08:25 -279.483111 0.3688 BFGS: 12 16:08:26 -279.501580 0.3858 BFGS: 13 16:08:27 -279.521403 0.3988 BFGS: 14 16:08:28 -279.540619 0.3951 BFGS: 15 16:08:28 -279.565540 0.4012 BFGS: 16 16:08:29 -279.592634 0.4049 BFGS: 17 16:08:30 -279.621847 0.4066 BFGS: 18 16:08:30 -279.653119 0.4066 BFGS: 19 16:08:31 -279.686386 0.4174 BFGS: 20 16:08:32 -279.721580 0.4303 BFGS: 21 16:08:33 -279.758627 0.4418 BFGS: 22 16:08:34 -279.797453 0.4518 BFGS: 23 16:08:35 -279.837979 0.4605 BFGS: 24 16:08:35 -279.880124 0.4678 BFGS: 25 16:08:36 -279.923803 0.4737 BFGS: 26 16:08:36 -279.968931 0.4784 BFGS: 27 16:08:37 -280.015416 0.4817 BFGS: 28 16:08:38 -280.063164 0.4839 BFGS: 29 16:08:38 -280.112074 0.4847 BFGS: 30 16:08:39 -280.162040 0.4844 BFGS: 31 16:08:40 -280.212950 0.4829 BFGS: 32 16:08:41 -280.264683 0.4802 BFGS: 33 16:08:41 -280.317113 0.4763 BFGS: 34 16:08:42 -280.370104 0.4713 BFGS: 35 16:08:43 -280.423510 0.4651 BFGS: 36 16:08:43 -280.477179 0.4577 BFGS: 37 16:08:44 -280.530950 0.4492 BFGS: 38 16:08:45 -280.582567 0.4232 BFGS: 39 16:08:46 -280.634297 0.4111 BFGS: 40 16:08:47 -280.685372 0.3978 BFGS: 41 16:08:47 -280.735581 0.3832 BFGS: 42 16:08:48 -280.784702 0.3673 BFGS: 43 16:08:49 -280.832505 0.3502 BFGS: 44 16:08:50 -280.878746 0.3317 BFGS: 45 16:08:51 -280.923170 0.3118 BFGS: 46 16:08:52 -280.965510 0.2906 BFGS: 47 16:08:53 -281.005482 0.2678 BFGS: 48 16:08:54 -281.042783 0.2435 BFGS: 49 16:08:55 -281.077087 0.2175 BFGS: 50 16:08:56 -281.108037 0.1896 BFGS: 51 16:08:57 -281.135233 0.1597 BFGS: 52 16:08:57 -281.158212 0.1273 BFGS: 53 16:08:58 -281.176410 0.0920 BFGS: 54 16:08:58 -281.189065 0.0524 BFGS: 55 16:08:59 -281.192326 0.0176 BFGS: 56 16:09:00 -281.192683 0.0097 BFGS: 57 16:09:00 -281.192183 0.0316 BFGS: 58 16:09:01 -281.192555 0.0061 BFGS: 59 16:09:01 -281.192455 0.0044 BFGS: 60 16:09:02 -281.192084 0.0011 BFGS: 61 16:09:02 -281.192077 0.0009 BFGS: 62 16:09:03 -281.192066 0.0000 BFGS: 63 16:09:03 -281.192067 0.0000 BFGS: 64 16:09:04 -281.192068 0.0000 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