element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 09:39:58 -93.134487 10.522583 BFGS: 1 09:39:58 -95.768927 3.124476 BFGS: 2 09:39:58 -96.560986 2.254916 BFGS: 3 09:39:58 -96.717319 1.859282 BFGS: 4 09:39:58 -96.854328 1.600523 BFGS: 5 09:39:58 -96.977282 1.412428 BFGS: 6 09:39:58 -97.094490 1.258711 BFGS: 7 09:39:58 -97.205216 1.124648 BFGS: 8 09:39:58 -97.308072 1.003354 BFGS: 9 09:39:58 -97.401815 0.890747 BFGS: 10 09:39:58 -97.485596 0.784290 BFGS: 11 09:39:58 -97.558946 0.682351 BFGS: 12 09:39:58 -97.621701 0.583872 BFGS: 13 09:39:58 -97.673923 0.488169 BFGS: 14 09:39:58 -97.715855 0.394808 BFGS: 15 09:39:58 -97.747887 0.303539 BFGS: 16 09:39:58 -97.770580 0.316638 BFGS: 17 09:39:58 -97.784784 0.353839 BFGS: 18 09:39:58 -97.792124 0.385546 BFGS: 19 09:39:58 -97.795657 0.393273 BFGS: 20 09:39:58 -97.807175 0.397015 BFGS: 21 09:39:58 -97.819713 0.386345 BFGS: 22 09:39:58 -97.832939 0.368068 BFGS: 23 09:39:58 -97.846620 0.345148 BFGS: 24 09:39:58 -97.860346 0.319025 BFGS: 25 09:39:58 -97.873694 0.290558 BFGS: 26 09:39:58 -97.886268 0.260346 BFGS: 27 09:39:58 -97.897734 0.228836 BFGS: 28 09:39:58 -97.907827 0.196373 BFGS: 29 09:39:58 -97.916354 0.163234 BFGS: 30 09:39:58 -97.923189 0.133492 BFGS: 31 09:39:58 -97.928269 0.119809 BFGS: 32 09:39:58 -97.931595 0.104517 BFGS: 33 09:39:58 -97.933282 0.118664 BFGS: 34 09:39:58 -97.933806 0.130329 BFGS: 35 09:39:58 -97.934805 0.138518 BFGS: 36 09:39:58 -97.936990 0.134453 BFGS: 37 09:39:58 -97.939956 0.099499 BFGS: 38 09:39:58 -97.942197 0.041231 BFGS: 39 09:39:58 -97.942857 0.009044 BFGS: 40 09:39:58 -97.942920 0.002106 BFGS: 41 09:39:58 -97.942922 0.000470 BFGS: 42 09:39:58 -97.942922 0.000191 BFGS: 43 09:39:58 -97.942922 0.000076 BFGS: 44 09:39:58 -97.942922 0.000043 BFGS: 45 09:39:58 -97.942922 0.000026 BFGS: 46 09:39:58 -97.942922 0.000012 BFGS: 47 09:39:58 -97.942922 0.000001 BFGS: 48 09:39:58 -97.942922 0.000000 BFGS: 49 09:39:58 -97.942922 0.000000 BFGS: 50 09:39:58 -97.942922 0.000000 BFGS: 51 09:39:59 -97.942922 0.000000 Minimization converged after 51 steps. Maximum force component: 8.846534026380264e-09 eV/Angstrom Maximum stress component: 8.960256573726522e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.25 0.25 0.17045386] [0.75 0.75 0.17045386] [0.75 0.25 0.82954614] [0.25 0.75 0.82954614] [0.75 0.75 0.82954614] [0.25 0.25 0.82954614] [0.25 0.75 0.17045386] [0.75 0.25 0.17045386] [1. 0.85138238 0.67402544] [1. 0.14861762 0.67402544] [1. 0.85138238 0.32597456] [1. 0.14861762 0.32597456] [0.5 0.35138238 0.67402544] [0.5 0.64861762 0.67402544] [0.5 0.35138238 0.32597456] [0.5 0.64861762 0.32597456]] cellpar = Cell([[5.101117362235098, -5.936614346542582e-36, 0.0], [8.485705764947111e-36, 5.29536046295874, 0.0], [0.0, 0.0, 4.543014170650504]]) forces = [[ 1.50902702e-30 -3.91622142e-31 -3.03854264e-09] [ 5.03009008e-31 5.22162856e-31 -3.03854264e-09] [ 5.03009008e-31 -5.22162856e-31 3.03854264e-09] [ 5.03009008e-31 5.22162856e-31 3.03854264e-09] [-2.51504504e-31 -6.52703570e-31 3.03854264e-09] [-1.00601802e-30 -1.30540714e-31 3.03854264e-09] [-1.00601802e-30 -2.61081428e-31 -3.03854264e-09] [ 6.27566394e-67 3.91622142e-31 -3.03854264e-09] [-2.51504504e-31 1.21303529e-09 8.84653403e-09] [ 2.51504504e-31 -1.21303529e-09 8.84653403e-09] [ 1.94386400e-45 1.21303529e-09 -8.84653403e-09] [-1.94386400e-45 -1.21303529e-09 -8.84653403e-09] [-5.03009008e-31 1.21303529e-09 8.84653403e-09] [-1.94386400e-45 -1.21303529e-09 8.84653403e-09] [ 1.94386400e-45 1.21303529e-09 -8.84653403e-09] [-1.94386400e-45 -1.21303529e-09 -8.84653403e-09]] stress = [-6.26186912e-11 8.96025657e-11 -1.58524529e-11 0.00000000e+00 0.00000000e+00 -1.82523844e-33] energy per atom = -6.121432602635342 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 09:40:04 -78.390801 9.032764 BFGS: 1 09:40:04 -81.470109 4.940438 BFGS: 2 09:40:04 -83.389329 3.888051 BFGS: 3 09:40:04 -84.920940 2.949660 BFGS: 4 09:40:04 -85.995357 1.890255 BFGS: 5 09:40:04 -86.645381 0.910999 BFGS: 6 09:40:04 -86.875942 0.578642 BFGS: 7 09:40:04 -86.883467 0.576521 BFGS: 8 09:40:04 -86.896563 0.569646 BFGS: 9 09:40:05 -86.917036 0.553644 BFGS: 10 09:40:05 -86.937625 0.535078 BFGS: 11 09:40:05 -86.958896 0.514712 BFGS: 12 09:40:05 -86.980643 0.532187 BFGS: 13 09:40:05 -87.002592 0.549567 BFGS: 14 09:40:05 -87.024479 0.554543 BFGS: 15 09:40:05 -87.046063 0.549913 BFGS: 16 09:40:05 -87.067126 0.537693 BFGS: 17 09:40:05 -87.087477 0.519410 BFGS: 18 09:40:05 -87.106950 0.496258 BFGS: 19 09:40:05 -87.125407 0.469184 BFGS: 20 09:40:05 -87.142733 0.438946 BFGS: 21 09:40:05 -87.158833 0.406153 BFGS: 22 09:40:05 -87.173634 0.371294 BFGS: 23 09:40:05 -87.187075 0.334760 BFGS: 24 09:40:05 -87.199108 0.296862 BFGS: 25 09:40:05 -87.209694 0.257869 BFGS: 26 09:40:05 -87.218809 0.218002 BFGS: 27 09:40:05 -87.226434 0.177393 BFGS: 28 09:40:05 -87.232558 0.136323 BFGS: 29 09:40:05 -87.237179 0.095069 BFGS: 30 09:40:05 -87.240300 0.062678 BFGS: 31 09:40:05 -87.241936 0.061671 BFGS: 32 09:40:05 -87.242249 0.059865 BFGS: 33 09:40:05 -87.242316 0.058238 BFGS: 34 09:40:05 -87.242776 0.040901 BFGS: 35 09:40:05 -87.243050 0.033979 BFGS: 36 09:40:05 -87.243258 0.028657 BFGS: 37 09:40:05 -87.243324 0.015836 BFGS: 38 09:40:05 -87.243343 0.008669 BFGS: 39 09:40:05 -87.243347 0.003116 BFGS: 40 09:40:05 -87.243348 0.001247 BFGS: 41 09:40:05 -87.243349 0.000445 BFGS: 42 09:40:05 -87.243349 0.000053 BFGS: 43 09:40:05 -87.243349 0.000008 BFGS: 44 09:40:05 -87.243349 0.000002 BFGS: 45 09:40:05 -87.243349 0.000000 BFGS: 46 09:40:05 -87.243349 0.000000 BFGS: 47 09:40:05 -87.243349 0.000000 Minimization converged after 47 steps. Maximum force component: 1.1354148732323208e-09 eV/Angstrom Maximum stress component: 8.970982751679385e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.50000000e-01 2.50000000e-01 1.13611355e-01] [7.50000000e-01 7.50000000e-01 1.13611355e-01] [7.50000000e-01 2.50000000e-01 8.86388645e-01] [2.50000000e-01 7.50000000e-01 8.86388645e-01] [7.50000000e-01 7.50000000e-01 8.86388645e-01] [2.50000000e-01 2.50000000e-01 8.86388645e-01] [2.50000000e-01 7.50000000e-01 1.13611355e-01] [7.50000000e-01 2.50000000e-01 1.13611355e-01] [9.03851199e-17 1.51614668e-01 7.75610496e-01] [9.03851199e-17 8.48385332e-01 7.75610496e-01] [9.03851199e-17 1.51614668e-01 2.24389504e-01] [9.03851199e-17 8.48385332e-01 2.24389504e-01] [5.00000000e-01 6.51614668e-01 7.75610496e-01] [5.00000000e-01 3.48385332e-01 7.75610496e-01] [5.00000000e-01 6.51614668e-01 2.24389504e-01] [5.00000000e-01 3.48385332e-01 2.24389504e-01]] cellpar = Cell([[5.020973315416897, 6.885584531912557e-36, 0.0], [5.555223524241505e-37, 5.081764927909067, 0.0], [0.0, 0.0, 6.839415157295798]]) forces = [[-1.54720686e-31 -1.40934575e-31 -1.12300913e-09] [ 3.86801714e-33 -8.76926243e-31 -1.12300913e-09] [-7.73603429e-32 2.66209752e-31 1.12300913e-09] [ 1.23776549e-31 7.51651065e-31 1.12300913e-09] [ 2.78497234e-31 -3.75825533e-31 1.12300913e-09] [-2.47553097e-31 3.60166135e-31 1.12300913e-09] [ 1.85664823e-31 6.26375888e-31 -1.12300913e-09] [-1.08304480e-31 1.17445479e-31 -1.12300913e-09] [ 2.47553097e-31 1.13541487e-09 3.29181196e-10] [ 4.95106194e-31 -1.13541487e-09 3.29181196e-10] [-3.71329646e-31 1.13541487e-09 -3.29181196e-10] [-1.85664823e-31 -1.13541487e-09 -3.29181196e-10] [ 4.95106194e-31 1.13541487e-09 3.29181196e-10] [ 1.23776549e-31 -1.13541487e-09 3.29181196e-10] [ 3.40385509e-31 1.13541487e-09 -3.29181196e-10] [-1.24119937e-46 -1.13541487e-09 -3.29181196e-10]] stress = [8.97098275e-11 7.93729765e-12 6.31619942e-11 0.00000000e+00 0.00000000e+00 1.93231518e-33] energy per atom = -5.452709285904536 =============================================== 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