element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 16:38:52 -76.473412 14.507356 BFGS: 1 16:38:52 -79.436971 14.055345 BFGS: 2 16:38:52 -82.217874 13.567067 BFGS: 3 16:38:52 -84.668238 13.134967 BFGS: 4 16:38:52 -86.903814 12.763767 BFGS: 5 16:38:52 -89.016983 12.432539 BFGS: 6 16:38:52 -91.049152 12.127269 BFGS: 7 16:38:52 -93.016740 11.843208 BFGS: 8 16:38:52 -94.931974 11.574091 BFGS: 9 16:38:52 -96.806766 11.307318 BFGS: 10 16:38:52 -98.648634 11.027612 BFGS: 11 16:38:52 -100.459286 10.720692 BFGS: 12 16:38:52 -102.235996 10.375986 BFGS: 13 16:38:52 -103.974348 9.989364 BFGS: 14 16:38:52 -105.671653 9.563361 BFGS: 15 16:38:52 -107.328848 9.103906 BFGS: 16 16:38:52 -108.949473 8.616327 BFGS: 17 16:38:52 -110.537159 8.103578 BFGS: 18 16:38:52 -112.093845 7.566631 BFGS: 19 16:38:52 -113.619519 7.005484 BFGS: 20 16:38:52 -115.112944 6.419848 BFGS: 21 16:38:52 -116.572609 5.809440 BFGS: 22 16:38:52 -117.997419 5.174059 BFGS: 23 16:38:53 -119.386895 4.513608 BFGS: 24 16:38:53 -120.735539 3.968721 BFGS: 25 16:38:53 -122.043873 3.502721 BFGS: 26 16:38:53 -123.323706 3.019108 BFGS: 27 16:38:53 -124.523045 2.526159 BFGS: 28 16:38:53 -125.595814 2.040034 BFGS: 29 16:38:53 -126.521998 1.582254 BFGS: 30 16:38:53 -127.322033 1.591809 BFGS: 31 16:38:53 -128.025555 1.617915 BFGS: 32 16:38:53 -128.568008 1.343387 BFGS: 33 16:38:53 -128.706627 1.863303 BFGS: 34 16:38:54 -128.803448 1.659531 BFGS: 35 16:38:54 -128.873078 1.388401 BFGS: 36 16:38:54 -128.926105 1.359445 BFGS: 37 16:38:54 -129.009427 1.277708 BFGS: 38 16:38:54 -129.311461 1.105840 BFGS: 39 16:38:54 -129.591521 0.966991 BFGS: 40 16:38:54 -129.848009 0.977330 BFGS: 41 16:38:55 -130.063929 0.924533 BFGS: 42 16:38:55 -130.224895 0.730888 BFGS: 43 16:38:55 -130.308151 0.783997 BFGS: 44 16:38:55 -130.324797 0.859882 BFGS: 45 16:38:55 -130.334205 0.930434 BFGS: 46 16:38:56 -130.338140 0.971807 BFGS: 47 16:38:56 -130.339830 1.001644 BFGS: 48 16:38:56 -130.340457 1.015430 BFGS: 49 16:38:56 -130.340724 1.029699 BFGS: 50 16:38:56 -130.340748 1.030229 BFGS: 51 16:38:56 -130.340954 1.031825 BFGS: 52 16:38:56 -130.341230 1.032446 BFGS: 53 16:38:57 -130.342186 1.033390 BFGS: 54 16:38:57 -130.344455 1.034531 BFGS: 55 16:38:57 -130.350657 1.036184 BFGS: 56 16:38:57 -130.366735 1.038268 BFGS: 57 16:38:57 -130.409396 1.040224 BFGS: 58 16:38:57 -130.521919 1.053867 BFGS: 59 16:38:57 -130.697382 1.378998 BFGS: 60 16:38:57 -130.878182 1.578924 BFGS: 61 16:38:57 -131.068072 1.707096 BFGS: 62 16:38:58 -131.265792 1.767515 BFGS: 63 16:38:58 -131.467339 1.814188 BFGS: 64 16:38:58 -131.672662 1.853792 BFGS: 65 16:38:58 -131.880538 1.889287 BFGS: 66 16:38:58 -132.090526 1.921742 BFGS: 67 16:38:59 -132.302418 1.951623 BFGS: 68 16:38:59 -132.516084 1.979181 BFGS: 69 16:38:59 -132.731426 2.004579 BFGS: 70 16:38:59 -132.948354 2.027943 BFGS: 71 16:38:59 -133.166786 2.049371 BFGS: 72 16:38:59 -133.386640 2.068950 BFGS: 73 16:38:59 -133.607838 2.086751 BFGS: 74 16:38:59 -133.830301 2.102838 BFGS: 75 16:38:59 -134.053951 2.117268 BFGS: 76 16:38:59 -134.278713 2.130087 BFGS: 77 16:39:00 -134.504508 2.141339 BFGS: 78 16:39:00 -134.731260 2.151061 BFGS: 79 16:39:00 -134.958891 2.159283 BFGS: 80 16:39:00 -135.187325 2.166031 BFGS: 81 16:39:00 -135.416481 2.171328 BFGS: 82 16:39:00 -135.646281 2.175190 BFGS: 83 16:39:01 -135.876643 2.177627 BFGS: 84 16:39:01 -136.107486 2.178647 BFGS: 85 16:39:01 -136.338723 2.178249 BFGS: 86 16:39:01 -136.570268 2.176428 BFGS: 87 16:39:01 -136.801946 2.157656 BFGS: 88 16:39:01 -137.030787 2.100916 BFGS: 89 16:39:02 -137.254935 2.047355 BFGS: 90 16:39:02 -137.477980 1.987485 BFGS: 91 16:39:02 -137.696089 1.929375 BFGS: 92 16:39:02 -137.911371 1.866498 BFGS: 93 16:39:02 -138.121554 1.803393 BFGS: 94 16:39:03 -138.327754 1.735259 BFGS: 95 16:39:03 -138.528331 1.664720 BFGS: 96 16:39:03 -138.723704 1.587744 BFGS: 97 16:39:03 -138.912371 1.505738 BFGS: 98 16:39:03 -139.094144 1.414654 BFGS: 99 16:39:03 -139.267290 1.314816 BFGS: 100 16:39:03 -139.430893 1.201145 BFGS: 101 16:39:03 -139.582515 1.072264 BFGS: 102 16:39:03 -139.719996 0.919606 BFGS: 103 16:39:03 -139.839042 0.736573 BFGS: 104 16:39:03 -139.933998 0.497990 BFGS: 105 16:39:03 -139.990837 0.189215 BFGS: 106 16:39:03 -139.999777 0.134651 BFGS: 107 16:39:03 -140.005074 0.119735 BFGS: 108 16:39:03 -140.006380 0.117969 BFGS: 109 16:39:03 -140.009098 0.087080 BFGS: 110 16:39:03 -140.010079 0.021063 BFGS: 111 16:39:03 -140.010269 0.003997 BFGS: 112 16:39:03 -140.010287 0.000878 BFGS: 113 16:39:03 -140.010288 0.000035 BFGS: 114 16:39:03 -140.010288 0.000005 BFGS: 115 16:39:03 -140.010288 0.000000 BFGS: 116 16:39:03 -140.010288 0.000000 Minimization converged after 116 steps. Maximum force component: 1.6016078949188114e-09 eV/Angstrom Maximum stress component: 1.4721527067240967e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.75985839e-01 6.75985839e-01 6.75985839e-01] [3.24014161e-01 3.24014161e-01 6.75985839e-01] [3.24014161e-01 6.75985839e-01 3.24014161e-01] [6.75985839e-01 3.24014161e-01 3.24014161e-01] [1.75985839e-01 1.75985839e-01 8.24014161e-01] [8.24014161e-01 8.24014161e-01 8.24014161e-01] [1.75985839e-01 8.24014161e-01 1.75985839e-01] [8.24014161e-01 1.75985839e-01 1.75985839e-01] [3.24014161e-01 3.24014161e-01 3.24014161e-01] [6.75985839e-01 6.75985839e-01 3.24014161e-01] [6.75985839e-01 3.24014161e-01 6.75985839e-01] [3.24014161e-01 6.75985839e-01 6.75985839e-01] [8.24014161e-01 8.24014161e-01 1.75985839e-01] [1.75985839e-01 1.75985839e-01 1.75985839e-01] [8.24014161e-01 1.75985839e-01 8.24014161e-01] [1.75985839e-01 8.24014161e-01 8.24014161e-01] [0.00000000e+00 2.91971059e-01 1.99067031e-01] [0.00000000e+00 7.08028941e-01 1.99067031e-01] [6.93007296e-37 2.91971059e-01 8.00932969e-01] [1.06200652e-36 7.08028941e-01 8.00932969e-01] [1.99067031e-01 1.84292674e-34 2.91971059e-01] [1.99067031e-01 6.63453625e-34 7.08028941e-01] [8.00932969e-01 1.47434139e-34 2.91971059e-01] [8.00932969e-01 2.94868278e-34 7.08028941e-01] [2.91971059e-01 1.99067031e-01 1.01360970e-34] [7.08028941e-01 1.99067031e-01 4.60731684e-35] [2.91971059e-01 8.00932969e-01 4.05443882e-34] [7.08028941e-01 8.00932969e-01 5.16019486e-34] [7.91971059e-01 5.00000000e-01 3.00932969e-01] [2.08028941e-01 5.00000000e-01 3.00932969e-01] [7.91971059e-01 5.00000000e-01 6.99067031e-01] [2.08028941e-01 5.00000000e-01 6.99067031e-01] [5.00000000e-01 6.99067031e-01 2.08028941e-01] [5.00000000e-01 6.99067031e-01 7.91971059e-01] [5.00000000e-01 3.00932969e-01 2.08028941e-01] [5.00000000e-01 3.00932969e-01 7.91971059e-01] [6.99067031e-01 7.91971059e-01 5.00000000e-01] [6.99067031e-01 2.08028941e-01 5.00000000e-01] [3.00932969e-01 7.91971059e-01 5.00000000e-01] [3.00932969e-01 2.08028941e-01 5.00000000e-01]] cellpar = Cell([[10.45038799936392, 6.943703733393273e-32, -2.1621533623792244e-32], [-2.3293645711577195e-32, 10.45038799936392, 3.916802241170254e-18], [2.1477278673544874e-32, 3.916802241170229e-18, 10.45038799936392]]) forces = [[ 3.43495939e-31 1.37398376e-30 -5.49593502e-30] [-3.43495939e-31 1.37398376e-30 1.37398376e-30] [-4.80894315e-30 3.43495939e-31 -1.37398376e-30] [ 6.86991878e-31 -3.43495939e-31 -1.28742173e-49] [ 1.37398376e-30 -4.80894315e-30 -3.43495939e-31] [ 1.37398376e-30 1.37398376e-30 3.43495939e-31] [-9.46434140e-10 -9.46434140e-10 -9.46434140e-10] [ 9.46434140e-10 9.46434140e-10 -9.46434140e-10] [ 9.46434140e-10 -9.46434140e-10 9.46434140e-10] [-9.46434140e-10 9.46434140e-10 9.46434140e-10] [-9.46434140e-10 -9.46434140e-10 9.46434140e-10] [ 9.46434140e-10 9.46434140e-10 9.46434140e-10] [-9.46434140e-10 9.46434140e-10 -9.46434140e-10] [ 9.46434140e-10 -9.46434140e-10 -9.46434140e-10] [ 9.46434140e-10 9.46434140e-10 9.46434140e-10] [-9.46434140e-10 -9.46434140e-10 9.46434140e-10] [-9.46434140e-10 9.46434140e-10 -9.46434140e-10] [ 9.46434140e-10 -9.46434140e-10 -9.46434140e-10] [ 9.46434140e-10 9.46434140e-10 -9.46434140e-10] [-9.46434140e-10 -9.46434140e-10 -9.46434140e-10] [ 9.46434140e-10 -9.46434140e-10 9.46434140e-10] [-9.46434140e-10 9.46434140e-10 9.46434140e-10] [-2.74796751e-30 1.60160789e-09 9.85246934e-10] [ 5.59478843e-42 -1.60160789e-09 9.85246934e-10] [ 1.37398376e-30 1.60160789e-09 -9.85246934e-10] [-2.74796751e-30 -1.60160789e-09 -9.85246934e-10] [ 9.85246934e-10 5.98908168e-28 1.60160789e-09] [ 9.85246934e-10 -5.98908168e-28 -1.60160789e-09] [-9.85246934e-10 6.01656135e-28 1.60160789e-09] [-9.85246934e-10 -6.01656135e-28 -1.60160789e-09] [ 1.60160789e-09 9.85246934e-10 3.66522284e-28] [-1.60160789e-09 9.85246934e-10 3.69270251e-28] [ 1.60160789e-09 -9.85246934e-10 -3.69270251e-28] [-1.60160789e-09 -9.85246934e-10 -3.72018219e-28] [ 1.60160789e-09 -3.74766186e-28 -9.85246934e-10] [-1.60160789e-09 -3.69270251e-28 -9.85246934e-10] [ 1.60160789e-09 3.66522284e-28 9.85246934e-10] [-1.60160789e-09 3.72018219e-28 9.85246934e-10] [ 2.74796751e-30 9.85246934e-10 -1.60160789e-09] [-2.74796751e-30 9.85246934e-10 1.60160789e-09] [-1.37398376e-30 -9.85246934e-10 -1.60160789e-09] [-5.49593502e-30 -9.85246934e-10 1.60160789e-09] [ 9.85246934e-10 1.60160789e-09 5.97534184e-28] [ 9.85246934e-10 -1.60160789e-09 -5.97534184e-28] [-9.85246934e-10 1.60160789e-09 5.97534184e-28] [-9.85246934e-10 -1.60160789e-09 -6.03030119e-28]] stress = [ 1.47215271e-10 1.47215271e-10 1.47215271e-10 -4.62408945e-29 -2.40776639e-33 -1.62103438e-51] energy per atom = -3.043701907054562 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0