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 16:38:31 -69.323824 20.607070 BFGS: 1 16:38:31 -74.481514 10.176637 BFGS: 2 16:38:32 -76.381547 9.809831 BFGS: 3 16:38:32 -77.803088 9.253096 BFGS: 4 16:38:32 -79.020227 8.446146 BFGS: 5 16:38:32 -80.078735 7.411397 BFGS: 6 16:38:32 -81.035141 6.501948 BFGS: 7 16:38:32 -81.872340 5.825782 BFGS: 8 16:38:32 -82.520040 5.003910 BFGS: 9 16:38:32 -83.003398 4.254015 BFGS: 10 16:38:32 -83.422008 3.590201 BFGS: 11 16:38:32 -83.754493 2.995724 BFGS: 12 16:38:32 -83.993665 2.623553 BFGS: 13 16:38:32 -84.163542 2.553335 BFGS: 14 16:38:32 -84.302337 2.492555 BFGS: 15 16:38:32 -84.430662 2.424621 BFGS: 16 16:38:32 -84.556577 2.351468 BFGS: 17 16:38:32 -84.682766 2.275740 BFGS: 18 16:38:33 -84.809894 2.198787 BFGS: 19 16:38:33 -84.937880 2.121251 BFGS: 20 16:38:33 -85.066364 2.043457 BFGS: 21 16:38:33 -85.194874 1.965581 BFGS: 22 16:38:33 -85.322908 1.887722 BFGS: 23 16:38:33 -85.449957 1.809936 BFGS: 24 16:38:33 -85.575522 1.732255 BFGS: 25 16:38:33 -85.699124 1.654692 BFGS: 26 16:38:33 -85.820307 1.577253 BFGS: 27 16:38:33 -85.938636 1.499937 BFGS: 28 16:38:33 -86.053699 1.422739 BFGS: 29 16:38:33 -86.165106 1.346305 BFGS: 30 16:38:33 -86.272486 1.286953 BFGS: 31 16:38:33 -86.375484 1.226690 BFGS: 32 16:38:33 -86.473766 1.165840 BFGS: 33 16:38:33 -86.567012 1.104606 BFGS: 34 16:38:33 -86.654924 1.043083 BFGS: 35 16:38:34 -86.737223 0.981267 BFGS: 36 16:38:34 -86.813657 0.919069 BFGS: 37 16:38:34 -86.884003 0.856318 BFGS: 38 16:38:34 -86.948075 0.792763 BFGS: 39 16:38:34 -87.005732 0.728075 BFGS: 40 16:38:34 -87.056887 0.661843 BFGS: 41 16:38:34 -87.101515 0.593568 BFGS: 42 16:38:34 -87.139668 0.522649 BFGS: 43 16:38:34 -87.171485 0.448365 BFGS: 44 16:38:35 -87.197198 0.369831 BFGS: 45 16:38:35 -87.217138 0.285894 BFGS: 46 16:38:35 -87.231736 0.219334 BFGS: 47 16:38:35 -87.241520 0.211282 BFGS: 48 16:38:35 -87.246359 0.175159 BFGS: 49 16:38:35 -87.249398 0.114799 BFGS: 50 16:38:35 -87.251734 0.063813 BFGS: 51 16:38:35 -87.252336 0.045317 BFGS: 52 16:38:35 -87.252465 0.042560 BFGS: 53 16:38:35 -87.252554 0.043211 BFGS: 54 16:38:35 -87.252822 0.042962 BFGS: 55 16:38:35 -87.253354 0.049400 BFGS: 56 16:38:35 -87.254395 0.094837 BFGS: 57 16:38:36 -87.255798 0.129323 BFGS: 58 16:38:36 -87.257055 0.124075 BFGS: 59 16:38:36 -87.257848 0.085624 BFGS: 60 16:38:36 -87.258376 0.040496 BFGS: 61 16:38:36 -87.258778 0.019493 BFGS: 62 16:38:36 -87.258961 0.010848 BFGS: 63 16:38:36 -87.258997 0.006943 BFGS: 64 16:38:36 -87.259000 0.006942 BFGS: 65 16:38:36 -87.259000 0.007099 BFGS: 66 16:38:37 -87.259000 0.007359 BFGS: 67 16:38:37 -87.259000 0.007391 BFGS: 68 16:38:37 -87.259001 0.007630 BFGS: 69 16:38:37 -87.259002 0.007871 BFGS: 70 16:38:37 -87.259004 0.008262 BFGS: 71 16:38:37 -87.259010 0.012511 BFGS: 72 16:38:37 -87.259024 0.018659 BFGS: 73 16:38:37 -87.259052 0.024044 BFGS: 74 16:38:37 -87.259090 0.022798 BFGS: 75 16:38:38 -87.259118 0.012311 BFGS: 76 16:38:38 -87.259126 0.002790 BFGS: 77 16:38:38 -87.259126 0.000114 BFGS: 78 16:38:38 -87.259126 0.000023 BFGS: 79 16:38:38 -87.259126 0.000002 BFGS: 80 16:38:38 -87.259126 0.000000 BFGS: 81 16:38:38 -87.259126 0.000000 Minimization converged after 81 steps. Maximum force component: 4.2562693057524034e-09 eV/Angstrom Maximum stress component: 1.7919210831392335e-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, -2.7137055754837378e-36, 0.0], [8.630259433202342e-37, 6.021087062705476, 0.0], [0.0, 0.0, 4.849697799351938]]) forces = [[-1.27841805e-31 2.96862512e-31 -1.62690861e-09] [ 0.00000000e+00 0.00000000e+00 -1.62690861e-09] [ 3.19604513e-32 -1.85539070e-32 1.62690861e-09] [ 3.83525415e-31 6.95771512e-32 1.62690861e-09] [ 5.11367221e-31 1.48431256e-31 1.62690861e-09] [-2.12752321e-68 -1.48431256e-31 1.62690861e-09] [-6.39209026e-32 -1.48431256e-31 -1.62690861e-09] [ 1.46267221e-68 1.02046488e-31 -1.62690861e-09] [ 4.50782547e-46 3.14498189e-09 -4.25626931e-09] [-4.50782547e-46 -3.14498189e-09 -4.25626931e-09] [-1.59802256e-32 3.14498189e-09 4.25626931e-09] [ 1.59802256e-32 -3.14498189e-09 4.25626931e-09] [ 4.50782547e-46 3.14498189e-09 -4.25626931e-09] [-4.50782547e-46 -3.14498189e-09 -4.25626931e-09] [ 4.50782547e-46 3.14498189e-09 4.25626931e-09] [-4.50782547e-46 -3.14498189e-09 4.25626931e-09]] stress = [-4.86810970e-11 1.08702714e-10 1.79192108e-10 0.00000000e+00 0.00000000e+00 -6.31601418e-33] energy per atom = -5.453695389812881 =============================================== ==== 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 16:38:47 -55.724247 31.673766 BFGS: 1 16:38:47 -73.020405 16.891914 BFGS: 2 16:38:47 -77.825914 10.247107 BFGS: 3 16:38:47 -79.092925 7.186006 BFGS: 4 16:38:48 -79.872903 4.294409 BFGS: 5 16:38:48 -80.123820 2.963637 BFGS: 6 16:38:48 -80.335404 1.683084 BFGS: 7 16:38:48 -80.545074 1.609708 BFGS: 8 16:38:48 -80.729551 1.538037 BFGS: 9 16:38:49 -80.893962 1.463697 BFGS: 10 16:38:49 -81.041872 1.388804 BFGS: 11 16:38:49 -81.175805 1.314154 BFGS: 12 16:38:49 -81.297628 1.240023 BFGS: 13 16:38:50 -81.408758 1.166486 BFGS: 14 16:38:50 -81.510297 1.093547 BFGS: 15 16:38:50 -81.603116 1.021192 BFGS: 16 16:38:50 -81.687918 0.949402 BFGS: 17 16:38:50 -81.765282 0.878160 BFGS: 18 16:38:50 -81.835691 0.807453 BFGS: 19 16:38:50 -81.899555 0.737269 BFGS: 20 16:38:50 -81.957229 0.667598 BFGS: 21 16:38:50 -82.009025 0.598428 BFGS: 22 16:38:51 -82.055221 0.529743 BFGS: 23 16:38:51 -82.096071 0.461526 BFGS: 24 16:38:51 -82.131806 0.434281 BFGS: 25 16:38:51 -82.162647 0.419792 BFGS: 26 16:38:51 -82.188806 0.401514 BFGS: 27 16:38:51 -82.210496 0.378217 BFGS: 28 16:38:51 -82.227948 0.348260 BFGS: 29 16:38:52 -82.241449 0.309161 BFGS: 30 16:38:52 -82.251449 0.256637 BFGS: 31 16:38:52 -82.258169 0.197487 BFGS: 32 16:38:52 -82.263728 0.158268 BFGS: 33 16:38:52 -82.271248 0.199890 BFGS: 34 16:38:52 -82.275154 0.235342 BFGS: 35 16:38:52 -82.277859 0.251927 BFGS: 36 16:38:52 -82.281348 0.258078 BFGS: 37 16:38:52 -82.289672 0.255148 BFGS: 38 16:38:52 -82.299464 0.240499 BFGS: 39 16:38:52 -82.308415 0.222710 BFGS: 40 16:38:52 -82.316792 0.203278 BFGS: 41 16:38:53 -82.324374 0.182770 BFGS: 42 16:38:53 -82.330903 0.161523 BFGS: 43 16:38:53 -82.336184 0.139773 BFGS: 44 16:38:53 -82.340103 0.117690 BFGS: 45 16:38:53 -82.342634 0.095406 BFGS: 46 16:38:53 -82.343889 0.097251 BFGS: 47 16:38:54 -82.344342 0.106052 BFGS: 48 16:38:54 -82.345990 0.125429 BFGS: 49 16:38:54 -82.348565 0.140334 BFGS: 50 16:38:54 -82.352087 0.148634 BFGS: 51 16:38:54 -82.356484 0.150796 BFGS: 52 16:38:54 -82.361594 0.147183 BFGS: 53 16:38:54 -82.367191 0.137944 BFGS: 54 16:38:54 -82.372974 0.123057 BFGS: 55 16:38:54 -82.378120 0.104120 BFGS: 56 16:38:54 -82.382199 0.082873 BFGS: 57 16:38:54 -82.385216 0.059672 BFGS: 58 16:38:55 -82.387149 0.034643 BFGS: 59 16:38:55 -82.387961 0.007421 BFGS: 60 16:38:55 -82.387993 0.002203 BFGS: 61 16:38:55 -82.387999 0.000921 BFGS: 62 16:38:55 -82.388001 0.000249 BFGS: 63 16:38:55 -82.388001 0.000094 BFGS: 64 16:38:55 -82.388001 0.000047 BFGS: 65 16:38:55 -82.388001 0.000016 BFGS: 66 16:38:55 -82.388001 0.000002 BFGS: 67 16:38:55 -82.388001 0.000001 BFGS: 68 16:38:55 -82.388001 0.000000 BFGS: 69 16:38:55 -82.388001 0.000000 BFGS: 70 16:38:56 -82.388001 0.000000 Minimization converged after 70 steps. Maximum force component: 4.241808104418766e-09 eV/Angstrom Maximum stress component: 6.855375479368912e-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([[5.260233407279657, -1.4694273075406313e-36, 0.0], [-5.67478174181226e-35, 6.05202811612586, 0.0], [0.0, 0.0, 6.825047795831966]]) forces = [[ 2.07479624e-30 -5.96776047e-31 -3.64115449e-09] [-2.59349530e-30 -8.95164071e-31 -3.64115449e-09] [-4.86280370e-31 -5.40828293e-31 3.64115449e-09] [-1.55609718e-30 -1.19355209e-30 3.64115449e-09] [-3.11219437e-30 1.19355209e-30 3.64115449e-09] [ 3.11219437e-30 -5.96776047e-31 3.64115449e-09] [-2.59349530e-30 1.79032814e-30 -3.64115449e-09] [ 1.78302802e-30 6.71373053e-31 -3.64115449e-09] [ 2.59349530e-31 -3.89060839e-09 -4.24180810e-09] [-1.29674765e-31 3.89060839e-09 -4.24180810e-09] [ 3.64809168e-44 -3.89060839e-09 4.24180810e-09] [-3.64809168e-44 3.89060839e-09 4.24180810e-09] [ 5.18699061e-31 -3.89060839e-09 -4.24180810e-09] [-3.64809168e-44 3.89060839e-09 -4.24180810e-09] [ 3.64809168e-44 -3.89060839e-09 4.24180810e-09] [-3.64809168e-44 3.89060839e-09 4.24180810e-09]] stress = [-6.85537548e-10 -1.95551687e-10 -1.04715181e-10 0.00000000e+00 0.00000000e+00 -1.54872568e-33] energy per atom = -5.149250080282272 =============================================== 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