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 16:29:54 -93.134487 10.5226 BFGS: 1 16:29:54 -95.768927 3.1245 BFGS: 2 16:29:54 -96.560986 2.2549 BFGS: 3 16:29:54 -96.717319 1.8593 BFGS: 4 16:29:54 -96.854328 1.6005 BFGS: 5 16:29:54 -96.977282 1.4124 BFGS: 6 16:29:54 -97.094490 1.2587 BFGS: 7 16:29:54 -97.205216 1.1246 BFGS: 8 16:29:54 -97.308072 1.0034 BFGS: 9 16:29:54 -97.401815 0.8907 BFGS: 10 16:29:54 -97.485596 0.7843 BFGS: 11 16:29:54 -97.558946 0.6824 BFGS: 12 16:29:54 -97.621701 0.5839 BFGS: 13 16:29:54 -97.673923 0.4882 BFGS: 14 16:29:54 -97.715855 0.3948 BFGS: 15 16:29:54 -97.747887 0.3035 BFGS: 16 16:29:54 -97.770580 0.3166 BFGS: 17 16:29:54 -97.784784 0.3538 BFGS: 18 16:29:54 -97.792124 0.3855 BFGS: 19 16:29:54 -97.795657 0.3933 BFGS: 20 16:29:54 -97.807175 0.3970 BFGS: 21 16:29:54 -97.819713 0.3863 BFGS: 22 16:29:54 -97.832939 0.3681 BFGS: 23 16:29:54 -97.846620 0.3451 BFGS: 24 16:29:54 -97.860346 0.3190 BFGS: 25 16:29:54 -97.873694 0.2906 BFGS: 26 16:29:54 -97.886268 0.2603 BFGS: 27 16:29:54 -97.897734 0.2288 BFGS: 28 16:29:54 -97.907827 0.1964 BFGS: 29 16:29:54 -97.916354 0.1632 BFGS: 30 16:29:54 -97.923189 0.1335 BFGS: 31 16:29:54 -97.928269 0.1198 BFGS: 32 16:29:54 -97.931595 0.1045 BFGS: 33 16:29:54 -97.933282 0.1187 BFGS: 34 16:29:54 -97.933806 0.1303 BFGS: 35 16:29:54 -97.934805 0.1385 BFGS: 36 16:29:54 -97.936990 0.1345 BFGS: 37 16:29:54 -97.939956 0.0995 BFGS: 38 16:29:54 -97.942197 0.0412 BFGS: 39 16:29:54 -97.942857 0.0090 BFGS: 40 16:29:54 -97.942920 0.0021 BFGS: 41 16:29:54 -97.942922 0.0005 BFGS: 42 16:29:54 -97.942922 0.0002 BFGS: 43 16:29:54 -97.942922 0.0001 BFGS: 44 16:29:54 -97.942922 0.0000 BFGS: 45 16:29:54 -97.942922 0.0000 BFGS: 46 16:29:54 -97.942922 0.0000 BFGS: 47 16:29:54 -97.942922 0.0000 BFGS: 48 16:29:54 -97.942922 0.0000 BFGS: 49 16:29:54 -97.942922 0.0000 BFGS: 50 16:29:54 -97.942922 0.0000 BFGS: 51 16:29:54 -97.942922 0.0000 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 16:29:59 -78.390801 9.0328 BFGS: 1 16:29:59 -81.470109 4.9404 BFGS: 2 16:29:59 -83.389329 3.8881 BFGS: 3 16:29:59 -84.920940 2.9497 BFGS: 4 16:29:59 -85.995357 1.8903 BFGS: 5 16:29:59 -86.645381 0.9110 BFGS: 6 16:29:59 -86.875942 0.5786 BFGS: 7 16:29:59 -86.883467 0.5765 BFGS: 8 16:29:59 -86.896563 0.5696 BFGS: 9 16:29:59 -86.917036 0.5536 BFGS: 10 16:29:59 -86.937625 0.5351 BFGS: 11 16:29:59 -86.958896 0.5147 BFGS: 12 16:29:59 -86.980643 0.5322 BFGS: 13 16:29:59 -87.002592 0.5496 BFGS: 14 16:29:59 -87.024479 0.5545 BFGS: 15 16:29:59 -87.046063 0.5499 BFGS: 16 16:29:59 -87.067126 0.5377 BFGS: 17 16:29:59 -87.087477 0.5194 BFGS: 18 16:29:59 -87.106950 0.4963 BFGS: 19 16:29:59 -87.125407 0.4692 BFGS: 20 16:29:59 -87.142733 0.4389 BFGS: 21 16:29:59 -87.158833 0.4062 BFGS: 22 16:29:59 -87.173634 0.3713 BFGS: 23 16:29:59 -87.187075 0.3348 BFGS: 24 16:29:59 -87.199108 0.2969 BFGS: 25 16:29:59 -87.209694 0.2579 BFGS: 26 16:29:59 -87.218809 0.2180 BFGS: 27 16:29:59 -87.226434 0.1774 BFGS: 28 16:29:59 -87.232558 0.1363 BFGS: 29 16:29:59 -87.237179 0.0951 BFGS: 30 16:29:59 -87.240300 0.0627 BFGS: 31 16:29:59 -87.241936 0.0617 BFGS: 32 16:29:59 -87.242249 0.0599 BFGS: 33 16:29:59 -87.242316 0.0582 BFGS: 34 16:29:59 -87.242776 0.0409 BFGS: 35 16:29:59 -87.243050 0.0340 BFGS: 36 16:29:59 -87.243258 0.0287 BFGS: 37 16:29:59 -87.243324 0.0158 BFGS: 38 16:29:59 -87.243343 0.0087 BFGS: 39 16:29:59 -87.243347 0.0031 BFGS: 40 16:29:59 -87.243348 0.0012 BFGS: 41 16:29:59 -87.243349 0.0004 BFGS: 42 16:29:59 -87.243349 0.0001 BFGS: 43 16:29:59 -87.243349 0.0000 BFGS: 44 16:29:59 -87.243349 0.0000 BFGS: 45 16:29:59 -87.243349 0.0000 BFGS: 46 16:29:59 -87.243349 0.0000 BFGS: 47 16:29:59 -87.243349 0.0000 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