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 09:39:54 -69.323824 20.607070 BFGS: 1 09:39:54 -74.481514 10.176637 BFGS: 2 09:39:54 -76.381547 9.809831 BFGS: 3 09:39:54 -77.803088 9.253096 BFGS: 4 09:39:54 -79.020227 8.446146 BFGS: 5 09:39:54 -80.078735 7.411397 BFGS: 6 09:39:54 -81.035141 6.501948 BFGS: 7 09:39:54 -81.872340 5.825782 BFGS: 8 09:39:54 -82.520040 5.003910 BFGS: 9 09:39:54 -83.003398 4.254015 BFGS: 10 09:39:54 -83.422008 3.590201 BFGS: 11 09:39:54 -83.754493 2.995724 BFGS: 12 09:39:54 -83.993665 2.623553 BFGS: 13 09:39:54 -84.163542 2.553335 BFGS: 14 09:39:54 -84.302337 2.492555 BFGS: 15 09:39:54 -84.430662 2.424621 BFGS: 16 09:39:54 -84.556577 2.351468 BFGS: 17 09:39:54 -84.682766 2.275740 BFGS: 18 09:39:54 -84.809894 2.198787 BFGS: 19 09:39:54 -84.937880 2.121251 BFGS: 20 09:39:54 -85.066364 2.043457 BFGS: 21 09:39:54 -85.194874 1.965581 BFGS: 22 09:39:54 -85.322908 1.887722 BFGS: 23 09:39:54 -85.449957 1.809936 BFGS: 24 09:39:54 -85.575522 1.732255 BFGS: 25 09:39:54 -85.699124 1.654692 BFGS: 26 09:39:54 -85.820307 1.577253 BFGS: 27 09:39:54 -85.938636 1.499937 BFGS: 28 09:39:54 -86.053699 1.422739 BFGS: 29 09:39:54 -86.165106 1.346305 BFGS: 30 09:39:54 -86.272486 1.286953 BFGS: 31 09:39:54 -86.375484 1.226690 BFGS: 32 09:39:54 -86.473766 1.165840 BFGS: 33 09:39:54 -86.567012 1.104606 BFGS: 34 09:39:54 -86.654924 1.043083 BFGS: 35 09:39:54 -86.737223 0.981267 BFGS: 36 09:39:54 -86.813657 0.919069 BFGS: 37 09:39:55 -86.884003 0.856318 BFGS: 38 09:39:55 -86.948075 0.792763 BFGS: 39 09:39:55 -87.005732 0.728075 BFGS: 40 09:39:55 -87.056887 0.661843 BFGS: 41 09:39:55 -87.101515 0.593568 BFGS: 42 09:39:55 -87.139668 0.522649 BFGS: 43 09:39:55 -87.171485 0.448365 BFGS: 44 09:39:55 -87.197198 0.369831 BFGS: 45 09:39:55 -87.217138 0.285894 BFGS: 46 09:39:55 -87.231736 0.219334 BFGS: 47 09:39:55 -87.241520 0.211282 BFGS: 48 09:39:55 -87.246359 0.175159 BFGS: 49 09:39:55 -87.249398 0.114799 BFGS: 50 09:39:55 -87.251734 0.063813 BFGS: 51 09:39:55 -87.252336 0.045317 BFGS: 52 09:39:55 -87.252465 0.042560 BFGS: 53 09:39:55 -87.252554 0.043211 BFGS: 54 09:39:55 -87.252822 0.042962 BFGS: 55 09:39:55 -87.253354 0.049400 BFGS: 56 09:39:55 -87.254395 0.094837 BFGS: 57 09:39:55 -87.255798 0.129323 BFGS: 58 09:39:55 -87.257055 0.124075 BFGS: 59 09:39:55 -87.257848 0.085624 BFGS: 60 09:39:55 -87.258376 0.040496 BFGS: 61 09:39:55 -87.258778 0.019493 BFGS: 62 09:39:55 -87.258961 0.010848 BFGS: 63 09:39:55 -87.258997 0.006943 BFGS: 64 09:39:55 -87.259000 0.006942 BFGS: 65 09:39:55 -87.259000 0.007099 BFGS: 66 09:39:55 -87.259000 0.007359 BFGS: 67 09:39:55 -87.259000 0.007391 BFGS: 68 09:39:55 -87.259001 0.007630 BFGS: 69 09:39:55 -87.259002 0.007871 BFGS: 70 09:39:55 -87.259004 0.008262 BFGS: 71 09:39:55 -87.259010 0.012511 BFGS: 72 09:39:56 -87.259024 0.018659 BFGS: 73 09:39:56 -87.259052 0.024044 BFGS: 74 09:39:56 -87.259090 0.022798 BFGS: 75 09:39:56 -87.259118 0.012311 BFGS: 76 09:39:56 -87.259126 0.002790 BFGS: 77 09:39:56 -87.259126 0.000114 BFGS: 78 09:39:56 -87.259126 0.000023 BFGS: 79 09:39:56 -87.259126 0.000002 BFGS: 80 09:39:56 -87.259126 0.000000 BFGS: 81 09:39:56 -87.259126 0.000000 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 09:40:02 -55.724247 31.673766 BFGS: 1 09:40:02 -73.020405 16.891914 BFGS: 2 09:40:02 -77.825914 10.247107 BFGS: 3 09:40:02 -79.092925 7.186006 BFGS: 4 09:40:02 -79.872903 4.294409 BFGS: 5 09:40:02 -80.123820 2.963637 BFGS: 6 09:40:02 -80.335404 1.683084 BFGS: 7 09:40:02 -80.545074 1.609708 BFGS: 8 09:40:02 -80.729551 1.538037 BFGS: 9 09:40:02 -80.893962 1.463697 BFGS: 10 09:40:02 -81.041872 1.388804 BFGS: 11 09:40:02 -81.175805 1.314154 BFGS: 12 09:40:02 -81.297628 1.240023 BFGS: 13 09:40:02 -81.408758 1.166486 BFGS: 14 09:40:02 -81.510297 1.093547 BFGS: 15 09:40:02 -81.603116 1.021192 BFGS: 16 09:40:02 -81.687918 0.949402 BFGS: 17 09:40:02 -81.765282 0.878160 BFGS: 18 09:40:02 -81.835691 0.807453 BFGS: 19 09:40:02 -81.899555 0.737269 BFGS: 20 09:40:02 -81.957229 0.667598 BFGS: 21 09:40:02 -82.009025 0.598428 BFGS: 22 09:40:02 -82.055221 0.529743 BFGS: 23 09:40:02 -82.096071 0.461526 BFGS: 24 09:40:02 -82.131806 0.434281 BFGS: 25 09:40:02 -82.162647 0.419792 BFGS: 26 09:40:02 -82.188806 0.401514 BFGS: 27 09:40:02 -82.210496 0.378217 BFGS: 28 09:40:02 -82.227948 0.348260 BFGS: 29 09:40:02 -82.241449 0.309161 BFGS: 30 09:40:02 -82.251449 0.256637 BFGS: 31 09:40:02 -82.258169 0.197487 BFGS: 32 09:40:02 -82.263728 0.158268 BFGS: 33 09:40:02 -82.271248 0.199890 BFGS: 34 09:40:03 -82.275154 0.235342 BFGS: 35 09:40:03 -82.277859 0.251927 BFGS: 36 09:40:03 -82.281348 0.258078 BFGS: 37 09:40:03 -82.289672 0.255148 BFGS: 38 09:40:03 -82.299464 0.240499 BFGS: 39 09:40:03 -82.308415 0.222710 BFGS: 40 09:40:03 -82.316792 0.203278 BFGS: 41 09:40:03 -82.324374 0.182770 BFGS: 42 09:40:03 -82.330903 0.161523 BFGS: 43 09:40:03 -82.336184 0.139773 BFGS: 44 09:40:03 -82.340103 0.117690 BFGS: 45 09:40:03 -82.342634 0.095406 BFGS: 46 09:40:03 -82.343889 0.097251 BFGS: 47 09:40:03 -82.344342 0.106052 BFGS: 48 09:40:03 -82.345990 0.125429 BFGS: 49 09:40:03 -82.348565 0.140334 BFGS: 50 09:40:04 -82.352087 0.148634 BFGS: 51 09:40:04 -82.356484 0.150796 BFGS: 52 09:40:04 -82.361594 0.147183 BFGS: 53 09:40:04 -82.367191 0.137944 BFGS: 54 09:40:04 -82.372974 0.123057 BFGS: 55 09:40:04 -82.378120 0.104120 BFGS: 56 09:40:04 -82.382199 0.082873 BFGS: 57 09:40:04 -82.385216 0.059672 BFGS: 58 09:40:04 -82.387149 0.034643 BFGS: 59 09:40:04 -82.387961 0.007421 BFGS: 60 09:40:04 -82.387993 0.002203 BFGS: 61 09:40:04 -82.387999 0.000921 BFGS: 62 09:40:04 -82.388001 0.000249 BFGS: 63 09:40:04 -82.388001 0.000094 BFGS: 64 09:40:04 -82.388001 0.000047 BFGS: 65 09:40:04 -82.388001 0.000016 BFGS: 66 09:40:04 -82.388001 0.000002 BFGS: 67 09:40:04 -82.388001 0.000001 BFGS: 68 09:40:04 -82.388001 0.000000 BFGS: 69 09:40:04 -82.388001 0.000000 BFGS: 70 09:40:04 -82.388001 0.000000 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