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: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_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 16:40:03 -93.313356 10.094002 BFGS: 1 16:40:03 -95.867123 3.070049 BFGS: 2 16:40:03 -96.635234 2.192903 BFGS: 3 16:40:03 -96.782644 1.826418 BFGS: 4 16:40:03 -96.915956 1.573860 BFGS: 5 16:40:03 -97.035876 1.389326 BFGS: 6 16:40:03 -97.150339 1.238110 BFGS: 7 16:40:04 -97.258542 1.106023 BFGS: 8 16:40:04 -97.359035 0.986354 BFGS: 9 16:40:04 -97.450551 0.875100 BFGS: 10 16:40:04 -97.532237 0.769772 BFGS: 11 16:40:04 -97.603631 0.668776 BFGS: 12 16:40:05 -97.664581 0.571087 BFGS: 13 16:40:05 -97.715164 0.476048 BFGS: 14 16:40:05 -97.755630 0.383252 BFGS: 15 16:40:06 -97.786380 0.292469 BFGS: 16 16:40:06 -97.807989 0.322943 BFGS: 17 16:40:06 -97.821340 0.358548 BFGS: 18 16:40:06 -97.828185 0.388448 BFGS: 19 16:40:06 -97.831719 0.394144 BFGS: 20 16:40:06 -97.844739 0.394078 BFGS: 21 16:40:07 -97.857621 0.381672 BFGS: 22 16:40:07 -97.871002 0.362630 BFGS: 23 16:40:07 -97.884676 0.339395 BFGS: 24 16:40:07 -97.898276 0.313211 BFGS: 25 16:40:07 -97.911420 0.284845 BFGS: 26 16:40:08 -97.923748 0.254838 BFGS: 27 16:40:08 -97.934951 0.223597 BFGS: 28 16:40:08 -97.944783 0.191442 BFGS: 29 16:40:08 -97.953064 0.158628 BFGS: 30 16:40:08 -97.959674 0.132167 BFGS: 31 16:40:09 -97.964552 0.118437 BFGS: 32 16:40:09 -97.967700 0.102990 BFGS: 33 16:40:09 -97.969243 0.120910 BFGS: 34 16:40:09 -97.969720 0.129897 BFGS: 35 16:40:09 -97.971023 0.138314 BFGS: 36 16:40:10 -97.973334 0.130137 BFGS: 37 16:40:10 -97.976336 0.088424 BFGS: 38 16:40:10 -97.978198 0.032041 BFGS: 39 16:40:10 -97.978648 0.008089 BFGS: 40 16:40:10 -97.978682 0.001988 BFGS: 41 16:40:11 -97.978683 0.000630 BFGS: 42 16:40:11 -97.978683 0.000209 BFGS: 43 16:40:11 -97.978683 0.000104 BFGS: 44 16:40:12 -97.978683 0.000066 BFGS: 45 16:40:12 -97.978683 0.000033 BFGS: 46 16:40:12 -97.978683 0.000010 BFGS: 47 16:40:12 -97.978683 0.000001 BFGS: 48 16:40:13 -97.978683 0.000000 BFGS: 49 16:40:13 -97.978683 0.000000 BFGS: 50 16:40:13 -97.978683 0.000000 BFGS: 51 16:40:13 -97.978683 0.000000 Minimization converged after 51 steps. Maximum force component: 6.878739369775567e-09 eV/Angstrom Maximum stress component: 7.592972354035372e-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 0.17044017] [0.75 0.75 0.17044017] [0.75 0.25 0.82955983] [0.25 0.75 0.82955983] [0.75 0.75 0.82955983] [0.25 0.25 0.82955983] [0.25 0.75 0.17044017] [0.75 0.25 0.17044017] [1. 0.85137456 0.67404445] [1. 0.14862544 0.67404445] [1. 0.85137456 0.32595555] [1. 0.14862544 0.32595555] [0.5 0.35137456 0.67404445] [0.5 0.64862544 0.67404445] [0.5 0.35137456 0.32595555] [0.5 0.64862544 0.32595555]] cellpar = Cell([[5.098675124222512, 1.024858694071675e-36, 0.0], [-3.1560052479029556e-36, 5.293195975842391, 0.0], [0.0, 0.0, 4.541060964553547]]) forces = [[-1.00553637e-30 -2.02117739e-67 -3.38980712e-09] [-2.51384092e-31 -5.05294348e-68 -3.38980712e-09] [ 1.57115058e-31 6.52436776e-32 3.38980712e-09] [-2.51384092e-31 2.03886493e-31 3.38980712e-09] [ 2.13676478e-30 4.29500196e-67 3.38980712e-09] [ 0.00000000e+00 0.00000000e+00 3.38980712e-09] [-5.02768184e-31 -6.52436776e-32 -3.38980712e-09] [ 7.54152276e-31 6.52436776e-32 -3.38980712e-09] [-5.91192104e-46 9.91536901e-10 6.87873937e-09] [ 5.91192104e-46 -9.91536901e-10 6.87873937e-09] [-5.91192104e-46 9.91536901e-10 -6.87873937e-09] [ 5.91192104e-46 -9.91536901e-10 -6.87873937e-09] [-5.91192104e-46 9.91536901e-10 6.87873937e-09] [ 5.91192104e-46 -9.91536901e-10 6.87873937e-09] [-3.14230115e-32 9.91536901e-10 -6.87873937e-09] [ 6.28460230e-32 -9.91536901e-10 -6.87873937e-09]] stress = [-5.01756175e-11 7.59297235e-11 2.43781116e-11 0.00000000e+00 0.00000000e+00 1.82685945e-33] energy per atom = -6.123667686193415 =============================================== ==== 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 16:40:21 -78.606198 8.797361 BFGS: 1 16:40:21 -81.602217 4.873480 BFGS: 2 16:40:22 -83.492784 3.829210 BFGS: 3 16:40:22 -84.999731 2.901241 BFGS: 4 16:40:22 -86.055195 1.854565 BFGS: 5 16:40:22 -86.690333 0.885923 BFGS: 6 16:40:22 -86.909105 0.587037 BFGS: 7 16:40:22 -86.916427 0.583557 BFGS: 8 16:40:22 -86.930383 0.572704 BFGS: 9 16:40:22 -86.951005 0.551975 BFGS: 10 16:40:22 -86.971855 0.529802 BFGS: 11 16:40:22 -86.993375 0.506688 BFGS: 12 16:40:22 -87.015343 0.501887 BFGS: 13 16:40:22 -87.037481 0.516538 BFGS: 14 16:40:22 -87.059526 0.519825 BFGS: 15 16:40:22 -87.081235 0.514332 BFGS: 16 16:40:22 -87.102394 0.501927 BFGS: 17 16:40:22 -87.122814 0.484027 BFGS: 18 16:40:22 -87.142334 0.461739 BFGS: 19 16:40:22 -87.160819 0.435942 BFGS: 20 16:40:22 -87.178160 0.407337 BFGS: 21 16:40:22 -87.194268 0.376486 BFGS: 22 16:40:22 -87.209073 0.343840 BFGS: 23 16:40:22 -87.222519 0.309761 BFGS: 24 16:40:22 -87.234563 0.274535 BFGS: 25 16:40:22 -87.245169 0.238402 BFGS: 26 16:40:22 -87.254314 0.201585 BFGS: 27 16:40:22 -87.261985 0.164187 BFGS: 28 16:40:22 -87.268173 0.126449 BFGS: 29 16:40:22 -87.272878 0.088647 BFGS: 30 16:40:22 -87.276106 0.074503 BFGS: 31 16:40:22 -87.277879 0.074585 BFGS: 32 16:40:22 -87.278309 0.073044 BFGS: 33 16:40:22 -87.278409 0.071028 BFGS: 34 16:40:22 -87.279083 0.049847 BFGS: 35 16:40:22 -87.279516 0.039801 BFGS: 36 16:40:22 -87.279826 0.031953 BFGS: 37 16:40:22 -87.279908 0.014516 BFGS: 38 16:40:22 -87.279926 0.007225 BFGS: 39 16:40:22 -87.279929 0.002838 BFGS: 40 16:40:22 -87.279930 0.001001 BFGS: 41 16:40:22 -87.279930 0.000447 BFGS: 42 16:40:22 -87.279930 0.000075 BFGS: 43 16:40:22 -87.279930 0.000010 BFGS: 44 16:40:22 -87.279930 0.000003 BFGS: 45 16:40:22 -87.279930 0.000000 BFGS: 46 16:40:22 -87.279930 0.000000 BFGS: 47 16:40:22 -87.279930 0.000000 Minimization converged after 47 steps. Maximum force component: 2.161261441857308e-09 eV/Angstrom Maximum stress component: 9.426894586142716e-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 1.13562933e-01] [7.50000000e-01 7.50000000e-01 1.13562933e-01] [7.50000000e-01 2.50000000e-01 8.86437067e-01] [2.50000000e-01 7.50000000e-01 8.86437067e-01] [7.50000000e-01 7.50000000e-01 8.86437067e-01] [2.50000000e-01 2.50000000e-01 8.86437067e-01] [2.50000000e-01 7.50000000e-01 1.13562933e-01] [7.50000000e-01 2.50000000e-01 1.13562933e-01] [9.03851199e-17 1.51611011e-01 7.75709510e-01] [9.03851199e-17 8.48388989e-01 7.75709510e-01] [9.03851199e-17 1.51611011e-01 2.24290490e-01] [9.03851199e-17 8.48388989e-01 2.24290490e-01] [5.00000000e-01 6.51611011e-01 7.75709510e-01] [5.00000000e-01 3.48388989e-01 7.75709510e-01] [5.00000000e-01 6.51611011e-01 2.24290490e-01] [5.00000000e-01 3.48388989e-01 2.24290490e-01]] cellpar = Cell([[5.018413047249896, 2.8804781017982784e-36, 0.0], [3.15280871187748e-36, 5.078985101823182, 0.0], [0.0, 0.0, 6.83909478760745]]) forces = [[ 9.89707465e-31 5.68074141e-67 -2.16126144e-09] [-1.85570150e-31 5.94731585e-31 -2.16126144e-09] [-2.01034329e-30 -6.26033248e-32 2.16126144e-09] [ 0.00000000e+00 0.00000000e+00 2.16126144e-09] [-2.78355224e-30 9.39049871e-32 2.16126144e-09] [ 9.89707465e-31 2.50413299e-31 2.16126144e-09] [ 3.10890942e-67 5.00826598e-31 -2.16126144e-09] [ 2.47426866e-31 1.42018535e-67 -2.16126144e-09] [ 2.82864274e-46 4.55677322e-10 2.44800364e-10] [-2.82864274e-46 -4.55677322e-10 2.44800364e-10] [ 2.82864274e-46 4.55677322e-10 -2.44800364e-10] [-2.82864274e-46 -4.55677322e-10 -2.44800364e-10] [ 2.82864274e-46 4.55677322e-10 2.44800364e-10] [-2.82864274e-46 -4.55677322e-10 2.44800364e-10] [ 2.82864274e-46 4.55677322e-10 -2.44800364e-10] [-2.82864274e-46 -4.55677322e-10 -2.44800364e-10]] stress = [9.22899548e-11 3.30316696e-11 9.42689459e-11 0.00000000e+00 0.00000000e+00 9.67179567e-34] energy per atom = -5.454995607418524 =============================================== 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