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_GW_GaoWeber_2002_SiC__SM_606253546840_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 16:29:11 -69.323824 20.6071 BFGS: 1 16:29:11 -74.481514 10.1766 BFGS: 2 16:29:11 -76.381547 9.8098 BFGS: 3 16:29:11 -77.803088 9.2531 BFGS: 4 16:29:11 -79.020227 8.4461 BFGS: 5 16:29:11 -80.078735 7.4114 BFGS: 6 16:29:11 -81.035141 6.5019 BFGS: 7 16:29:11 -81.872340 5.8258 BFGS: 8 16:29:11 -82.520040 5.0039 BFGS: 9 16:29:11 -83.003398 4.2540 BFGS: 10 16:29:11 -83.422008 3.5902 BFGS: 11 16:29:11 -83.754493 2.9957 BFGS: 12 16:29:11 -83.993665 2.6236 BFGS: 13 16:29:11 -84.163542 2.5533 BFGS: 14 16:29:11 -84.302337 2.4926 BFGS: 15 16:29:11 -84.430662 2.4246 BFGS: 16 16:29:11 -84.556577 2.3515 BFGS: 17 16:29:11 -84.682766 2.2757 BFGS: 18 16:29:11 -84.809894 2.1988 BFGS: 19 16:29:11 -84.937880 2.1213 BFGS: 20 16:29:11 -85.066364 2.0435 BFGS: 21 16:29:11 -85.194874 1.9656 BFGS: 22 16:29:11 -85.322908 1.8877 BFGS: 23 16:29:11 -85.449957 1.8099 BFGS: 24 16:29:11 -85.575522 1.7323 BFGS: 25 16:29:11 -85.699124 1.6547 BFGS: 26 16:29:11 -85.820307 1.5773 BFGS: 27 16:29:12 -85.938636 1.4999 BFGS: 28 16:29:12 -86.053699 1.4227 BFGS: 29 16:29:12 -86.165106 1.3463 BFGS: 30 16:29:12 -86.272486 1.2870 BFGS: 31 16:29:12 -86.375484 1.2267 BFGS: 32 16:29:12 -86.473766 1.1658 BFGS: 33 16:29:12 -86.567012 1.1046 BFGS: 34 16:29:12 -86.654924 1.0431 BFGS: 35 16:29:12 -86.737223 0.9813 BFGS: 36 16:29:12 -86.813657 0.9191 BFGS: 37 16:29:12 -86.884003 0.8563 BFGS: 38 16:29:12 -86.948075 0.7928 BFGS: 39 16:29:12 -87.005732 0.7281 BFGS: 40 16:29:12 -87.056887 0.6618 BFGS: 41 16:29:12 -87.101515 0.5936 BFGS: 42 16:29:12 -87.139668 0.5226 BFGS: 43 16:29:12 -87.171485 0.4484 BFGS: 44 16:29:12 -87.197198 0.3698 BFGS: 45 16:29:12 -87.217138 0.2859 BFGS: 46 16:29:12 -87.231736 0.2193 BFGS: 47 16:29:12 -87.241520 0.2113 BFGS: 48 16:29:12 -87.246359 0.1752 BFGS: 49 16:29:12 -87.249398 0.1148 BFGS: 50 16:29:12 -87.251734 0.0638 BFGS: 51 16:29:12 -87.252336 0.0453 BFGS: 52 16:29:12 -87.252465 0.0426 BFGS: 53 16:29:12 -87.252554 0.0432 BFGS: 54 16:29:12 -87.252822 0.0430 BFGS: 55 16:29:12 -87.253354 0.0494 BFGS: 56 16:29:12 -87.254395 0.0948 BFGS: 57 16:29:12 -87.255798 0.1293 BFGS: 58 16:29:12 -87.257055 0.1241 BFGS: 59 16:29:12 -87.257848 0.0856 BFGS: 60 16:29:12 -87.258376 0.0405 BFGS: 61 16:29:12 -87.258778 0.0195 BFGS: 62 16:29:12 -87.258961 0.0108 BFGS: 63 16:29:12 -87.258997 0.0069 BFGS: 64 16:29:12 -87.259000 0.0069 BFGS: 65 16:29:12 -87.259000 0.0071 BFGS: 66 16:29:12 -87.259000 0.0074 BFGS: 67 16:29:12 -87.259000 0.0074 BFGS: 68 16:29:12 -87.259001 0.0076 BFGS: 69 16:29:12 -87.259002 0.0079 BFGS: 70 16:29:12 -87.259004 0.0083 BFGS: 71 16:29:12 -87.259010 0.0125 BFGS: 72 16:29:12 -87.259024 0.0187 BFGS: 73 16:29:12 -87.259052 0.0240 BFGS: 74 16:29:12 -87.259090 0.0228 BFGS: 75 16:29:12 -87.259118 0.0123 BFGS: 76 16:29:12 -87.259126 0.0028 BFGS: 77 16:29:12 -87.259126 0.0001 BFGS: 78 16:29:12 -87.259126 0.0000 BFGS: 79 16:29:12 -87.259126 0.0000 BFGS: 80 16:29:12 -87.259126 0.0000 BFGS: 81 16:29:12 -87.259126 0.0000 Minimization converged after 81 steps. Maximum force component: 4.256241386160257e-09 eV/Angstrom Maximum stress component: 1.7919185024195307e-10 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 0.16441136] [0.75 0.75 0.16441136] [0.75 0.25 0.83558864] [0.25 0.75 0.83558864] [0.75 0.75 0.83558864] [0.25 0.25 0.83558864] [0.25 0.75 0.16441136] [0.75 0.25 0.16441136] [1. 0.85301148 0.68052426] [1. 0.14698852 0.68052426] [1. 0.85301148 0.31947574] [1. 0.14698852 0.31947574] [0.5 0.35301148 0.68052426] [0.5 0.64698852 0.68052426] [0.5 0.35301148 0.31947574] [0.5 0.64698852 0.31947574]] cellpar = Cell([[5.185879712201685, -2.0409671592671975e-36, 0.0], [-6.527901065961261e-36, 6.021087062705474, 0.0], [0.0, 0.0, 4.849697799351939]]) forces = [[-7.67050831e-31 -1.11323442e-31 -1.62693259e-09] [-1.11861579e-30 -2.22646884e-31 -1.62693259e-09] [ 7.35090379e-31 1.26166568e-30 1.62693259e-09] [ 2.81251971e-30 1.18745005e-30 1.62693259e-09] [ 5.11367221e-31 -2.96862512e-31 1.62693259e-09] [ 8.62932185e-31 6.30832838e-31 1.62693259e-09] [-1.53410166e-30 1.18745005e-30 -1.62693259e-09] [-1.78978527e-30 4.45293768e-31 -1.62693259e-09] [ 1.59802256e-31 3.14495797e-09 -4.25624139e-09] [-3.19604513e-32 -3.14495797e-09 -4.25624139e-09] [-1.91762708e-31 3.14495797e-09 4.25624139e-09] [-6.39209026e-32 -3.14495797e-09 4.25624139e-09] [ 1.27841805e-31 3.14495797e-09 -4.25624139e-09] [ 3.40967907e-45 -3.14495797e-09 -4.25624139e-09] [-2.55683610e-31 3.14495797e-09 4.25624139e-09] [ 3.40967907e-45 -3.14495797e-09 4.25624139e-09]] stress = [-4.86812430e-11 1.08701029e-10 1.79191850e-10 0.00000000e+00 0.00000000e+00 3.85498912e-37] energy per atom = -5.453695389812879 =============================================== ==== 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 16:29:16 -55.724247 31.6738 BFGS: 1 16:29:16 -73.020405 16.8919 BFGS: 2 16:29:16 -77.825914 10.2471 BFGS: 3 16:29:16 -79.092925 7.1860 BFGS: 4 16:29:16 -79.872903 4.2944 BFGS: 5 16:29:16 -80.123820 2.9636 BFGS: 6 16:29:16 -80.335404 1.6831 BFGS: 7 16:29:16 -80.545074 1.6097 BFGS: 8 16:29:16 -80.729551 1.5380 BFGS: 9 16:29:16 -80.893962 1.4637 BFGS: 10 16:29:16 -81.041872 1.3888 BFGS: 11 16:29:16 -81.175805 1.3142 BFGS: 12 16:29:16 -81.297628 1.2400 BFGS: 13 16:29:16 -81.408758 1.1665 BFGS: 14 16:29:16 -81.510297 1.0935 BFGS: 15 16:29:16 -81.603116 1.0212 BFGS: 16 16:29:16 -81.687918 0.9494 BFGS: 17 16:29:16 -81.765282 0.8782 BFGS: 18 16:29:16 -81.835691 0.8075 BFGS: 19 16:29:16 -81.899555 0.7373 BFGS: 20 16:29:16 -81.957229 0.6676 BFGS: 21 16:29:16 -82.009025 0.5984 BFGS: 22 16:29:16 -82.055221 0.5297 BFGS: 23 16:29:16 -82.096071 0.4615 BFGS: 24 16:29:16 -82.131806 0.4343 BFGS: 25 16:29:16 -82.162647 0.4198 BFGS: 26 16:29:16 -82.188806 0.4015 BFGS: 27 16:29:16 -82.210496 0.3782 BFGS: 28 16:29:16 -82.227948 0.3483 BFGS: 29 16:29:16 -82.241449 0.3092 BFGS: 30 16:29:16 -82.251449 0.2566 BFGS: 31 16:29:16 -82.258169 0.1975 BFGS: 32 16:29:16 -82.263728 0.1583 BFGS: 33 16:29:16 -82.271248 0.1999 BFGS: 34 16:29:16 -82.275154 0.2353 BFGS: 35 16:29:16 -82.277859 0.2519 BFGS: 36 16:29:16 -82.281348 0.2581 BFGS: 37 16:29:17 -82.289672 0.2551 BFGS: 38 16:29:17 -82.299464 0.2405 BFGS: 39 16:29:17 -82.308415 0.2227 BFGS: 40 16:29:17 -82.316792 0.2033 BFGS: 41 16:29:17 -82.324374 0.1828 BFGS: 42 16:29:17 -82.330903 0.1615 BFGS: 43 16:29:17 -82.336184 0.1398 BFGS: 44 16:29:17 -82.340103 0.1177 BFGS: 45 16:29:17 -82.342634 0.0954 BFGS: 46 16:29:17 -82.343889 0.0973 BFGS: 47 16:29:17 -82.344342 0.1061 BFGS: 48 16:29:17 -82.345990 0.1254 BFGS: 49 16:29:17 -82.348565 0.1403 BFGS: 50 16:29:17 -82.352087 0.1486 BFGS: 51 16:29:17 -82.356484 0.1508 BFGS: 52 16:29:17 -82.361594 0.1472 BFGS: 53 16:29:17 -82.367191 0.1379 BFGS: 54 16:29:17 -82.372974 0.1231 BFGS: 55 16:29:17 -82.378120 0.1041 BFGS: 56 16:29:17 -82.382199 0.0829 BFGS: 57 16:29:17 -82.385216 0.0597 BFGS: 58 16:29:17 -82.387149 0.0346 BFGS: 59 16:29:17 -82.387961 0.0074 BFGS: 60 16:29:17 -82.387993 0.0022 BFGS: 61 16:29:17 -82.387999 0.0009 BFGS: 62 16:29:17 -82.388001 0.0002 BFGS: 63 16:29:17 -82.388001 0.0001 BFGS: 64 16:29:17 -82.388001 0.0000 BFGS: 65 16:29:17 -82.388001 0.0000 BFGS: 66 16:29:17 -82.388001 0.0000 BFGS: 67 16:29:17 -82.388001 0.0000 BFGS: 68 16:29:17 -82.388001 0.0000 BFGS: 69 16:29:17 -82.388001 0.0000 BFGS: 70 16:29:17 -82.388001 0.0000 Minimization converged after 70 steps. Maximum force component: 4.241810940691648e-09 eV/Angstrom Maximum stress component: 6.855375787918594e-10 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 1.18604993e-01] [7.50000000e-01 7.50000000e-01 1.18604993e-01] [7.50000000e-01 2.50000000e-01 8.81395007e-01] [2.50000000e-01 7.50000000e-01 8.81395007e-01] [7.50000000e-01 7.50000000e-01 8.81395007e-01] [2.50000000e-01 2.50000000e-01 8.81395007e-01] [2.50000000e-01 7.50000000e-01 1.18604993e-01] [7.50000000e-01 2.50000000e-01 1.18604993e-01] [9.03851199e-17 1.32015718e-01 7.99952885e-01] [9.03851199e-17 8.67984282e-01 7.99952885e-01] [9.03851199e-17 1.32015718e-01 2.00047115e-01] [9.03851199e-17 8.67984282e-01 2.00047115e-01] [5.00000000e-01 6.32015718e-01 7.99952885e-01] [5.00000000e-01 3.67984282e-01 7.99952885e-01] [5.00000000e-01 6.32015718e-01 2.00047115e-01] [5.00000000e-01 3.67984282e-01 2.00047115e-01]] cellpar = Cell([[5.260233407279663, -1.1966824245180996e-35, 0.0], [6.829177543332378e-37, 6.052028116125843, 0.0], [0.0, 0.0, 6.825047795832234]]) forces = [[ 1.29674765e-30 -2.95004994e-66 -3.64118996e-09] [-1.84786540e-30 -1.49194012e-31 -3.64118996e-09] [ 1.55609718e-30 1.11895509e-31 3.64118996e-09] [ 1.29674765e-31 1.11895509e-30 3.64118996e-09] [-4.05740183e-31 -4.10283532e-31 3.64118996e-09] [ 7.78048591e-31 2.98388024e-31 3.64118996e-09] [-2.07479624e-30 -4.47582035e-31 -3.64118996e-09] [ 6.17981303e-31 -2.42440269e-31 -3.64118996e-09] [-4.39020389e-46 -3.89060574e-09 -4.24181094e-09] [ 6.48373826e-32 3.89060574e-09 -4.24181094e-09] [-4.39020389e-46 -3.89060574e-09 4.24181094e-09] [-1.29674765e-31 3.89060574e-09 4.24181094e-09] [-1.29674765e-31 -3.89060574e-09 -4.24181094e-09] [ 1.62093457e-31 3.89060574e-09 -4.24181094e-09] [ 6.48373826e-32 -3.89060574e-09 4.24181094e-09] [-1.94512148e-31 3.89060574e-09 4.24181094e-09]] stress = [-6.85537579e-10 -1.95552540e-10 -1.04714470e-10 0.00000000e+00 0.00000000e+00 -1.54872568e-33] energy per atom = -5.149250080282271 =============================================== 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