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 14:21:42 -76.473412 14.5074 BFGS: 1 14:21:42 -79.436971 14.0553 BFGS: 2 14:21:42 -82.217874 13.5671 BFGS: 3 14:21:42 -84.668238 13.1350 BFGS: 4 14:21:42 -86.903814 12.7638 BFGS: 5 14:21:42 -89.016983 12.4325 BFGS: 6 14:21:42 -91.049152 12.1273 BFGS: 7 14:21:42 -93.016740 11.8432 BFGS: 8 14:21:43 -94.931974 11.5741 BFGS: 9 14:21:43 -96.806766 11.3073 BFGS: 10 14:21:43 -98.648634 11.0276 BFGS: 11 14:21:43 -100.459286 10.7207 BFGS: 12 14:21:43 -102.235996 10.3760 BFGS: 13 14:21:43 -103.974348 9.9894 BFGS: 14 14:21:43 -105.671653 9.5634 BFGS: 15 14:21:43 -107.328848 9.1039 BFGS: 16 14:21:43 -108.949473 8.6163 BFGS: 17 14:21:43 -110.537159 8.1036 BFGS: 18 14:21:43 -112.093845 7.5666 BFGS: 19 14:21:43 -113.619519 7.0055 BFGS: 20 14:21:43 -115.112944 6.4198 BFGS: 21 14:21:43 -116.572609 5.8094 BFGS: 22 14:21:43 -117.997419 5.1741 BFGS: 23 14:21:43 -119.386895 4.5136 BFGS: 24 14:21:43 -120.735539 3.9687 BFGS: 25 14:21:43 -122.043873 3.5027 BFGS: 26 14:21:43 -123.323706 3.0191 BFGS: 27 14:21:43 -124.523045 2.5262 BFGS: 28 14:21:43 -125.595814 2.0400 BFGS: 29 14:21:43 -126.521998 1.5823 BFGS: 30 14:21:43 -127.322033 1.5918 BFGS: 31 14:21:43 -128.025555 1.6179 BFGS: 32 14:21:43 -128.568008 1.3434 BFGS: 33 14:21:43 -128.706627 1.8633 BFGS: 34 14:21:43 -128.803448 1.6595 BFGS: 35 14:21:43 -128.873078 1.3884 BFGS: 36 14:21:44 -128.926105 1.3594 BFGS: 37 14:21:44 -129.009427 1.2777 BFGS: 38 14:21:44 -129.311461 1.1058 BFGS: 39 14:21:44 -129.591521 0.9670 BFGS: 40 14:21:44 -129.848009 0.9773 BFGS: 41 14:21:44 -130.063929 0.9245 BFGS: 42 14:21:44 -130.224895 0.7309 BFGS: 43 14:21:44 -130.308151 0.7840 BFGS: 44 14:21:44 -130.324797 0.8599 BFGS: 45 14:21:44 -130.334205 0.9304 BFGS: 46 14:21:44 -130.338140 0.9718 BFGS: 47 14:21:44 -130.339830 1.0016 BFGS: 48 14:21:44 -130.340457 1.0154 BFGS: 49 14:21:44 -130.340724 1.0297 BFGS: 50 14:21:45 -130.340748 1.0302 BFGS: 51 14:21:45 -130.340954 1.0318 BFGS: 52 14:21:45 -130.341230 1.0324 BFGS: 53 14:21:45 -130.342186 1.0334 BFGS: 54 14:21:45 -130.344455 1.0345 BFGS: 55 14:21:45 -130.350657 1.0362 BFGS: 56 14:21:45 -130.366735 1.0383 BFGS: 57 14:21:46 -130.409396 1.0402 BFGS: 58 14:21:46 -130.521919 1.0539 BFGS: 59 14:21:46 -130.697382 1.3790 BFGS: 60 14:21:46 -130.878182 1.5789 BFGS: 61 14:21:46 -131.068072 1.7071 BFGS: 62 14:21:46 -131.265792 1.7675 BFGS: 63 14:21:46 -131.467339 1.8142 BFGS: 64 14:21:47 -131.672662 1.8538 BFGS: 65 14:21:47 -131.880538 1.8893 BFGS: 66 14:21:47 -132.090526 1.9217 BFGS: 67 14:21:47 -132.302418 1.9516 BFGS: 68 14:21:47 -132.516084 1.9792 BFGS: 69 14:21:47 -132.731426 2.0046 BFGS: 70 14:21:47 -132.948354 2.0279 BFGS: 71 14:21:47 -133.166786 2.0494 BFGS: 72 14:21:47 -133.386640 2.0689 BFGS: 73 14:21:47 -133.607838 2.0868 BFGS: 74 14:21:47 -133.830301 2.1028 BFGS: 75 14:21:47 -134.053951 2.1173 BFGS: 76 14:21:47 -134.278713 2.1301 BFGS: 77 14:21:48 -134.504508 2.1413 BFGS: 78 14:21:48 -134.731260 2.1511 BFGS: 79 14:21:48 -134.958891 2.1593 BFGS: 80 14:21:48 -135.187325 2.1660 BFGS: 81 14:21:48 -135.416481 2.1713 BFGS: 82 14:21:48 -135.646281 2.1752 BFGS: 83 14:21:48 -135.876643 2.1776 BFGS: 84 14:21:48 -136.107486 2.1786 BFGS: 85 14:21:48 -136.338723 2.1782 BFGS: 86 14:21:48 -136.570268 2.1764 BFGS: 87 14:21:48 -136.801946 2.1577 BFGS: 88 14:21:48 -137.030787 2.1009 BFGS: 89 14:21:48 -137.254935 2.0474 BFGS: 90 14:21:48 -137.477980 1.9875 BFGS: 91 14:21:48 -137.696089 1.9294 BFGS: 92 14:21:48 -137.911371 1.8665 BFGS: 93 14:21:48 -138.121554 1.8034 BFGS: 94 14:21:49 -138.327754 1.7353 BFGS: 95 14:21:49 -138.528331 1.6647 BFGS: 96 14:21:49 -138.723704 1.5877 BFGS: 97 14:21:49 -138.912371 1.5057 BFGS: 98 14:21:49 -139.094144 1.4147 BFGS: 99 14:21:49 -139.267290 1.3148 BFGS: 100 14:21:49 -139.430893 1.2011 BFGS: 101 14:21:49 -139.582515 1.0723 BFGS: 102 14:21:49 -139.719996 0.9196 BFGS: 103 14:21:49 -139.839042 0.7366 BFGS: 104 14:21:49 -139.933998 0.4980 BFGS: 105 14:21:49 -139.990837 0.1892 BFGS: 106 14:21:49 -139.999777 0.1347 BFGS: 107 14:21:49 -140.005074 0.1197 BFGS: 108 14:21:49 -140.006380 0.1180 BFGS: 109 14:21:49 -140.009098 0.0871 BFGS: 110 14:21:49 -140.010079 0.0211 BFGS: 111 14:21:49 -140.010269 0.0040 BFGS: 112 14:21:49 -140.010287 0.0009 BFGS: 113 14:21:50 -140.010288 0.0000 BFGS: 114 14:21:50 -140.010288 0.0000 BFGS: 115 14:21:50 -140.010288 0.0000 BFGS: 116 14:21:50 -140.010288 0.0000 Minimization converged after 116 steps. Maximum force component: 1.6016048418054933e-09 eV/Angstrom Maximum stress component: 1.4721568177760744e-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 1.02973531e-33 5.00000000e-01] [7.50000000e-01 5.52878021e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.11612250e-33] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.06843522e-33 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] [2.49632234e-34 2.91971059e-01 8.00932969e-01] [2.57470819e-34 7.08028941e-01 8.00932969e-01] [1.99067031e-01 0.00000000e+00 2.91971059e-01] [1.99067031e-01 1.33612188e-34 7.08028941e-01] [8.00932969e-01 4.31935954e-34 2.91971059e-01] [8.00932969e-01 5.52878021e-34 7.08028941e-01] [2.91971059e-01 1.99067031e-01 0.00000000e+00] [7.08028941e-01 1.99067031e-01 0.00000000e+00] [2.91971059e-01 8.00932969e-01 0.00000000e+00] [7.08028941e-01 8.00932969e-01 0.00000000e+00] [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, 1.3908857024640164e-31, -6.952961028600767e-32], [3.4905150757359016e-31, 10.45038799936392, -2.2132741358496783e-19], [-4.6695289868703653e-32, -2.2132741358494713e-19, 10.45038799936392]]) forces = [[ 3.43495939e-31 1.37398376e-30 2.06097563e-30] [-3.43495939e-31 1.45497120e-50 -6.86991878e-31] [ 1.71747970e-30 -2.90994240e-50 1.37398376e-30] [ 1.37398376e-30 1.82869226e-62 -9.14153188e-63] [ 1.37398376e-30 1.37398376e-30 -2.90994240e-50] [ 5.30628347e-62 1.58866872e-30 -3.36462090e-50] [-9.46440923e-10 -9.46440923e-10 -9.46440923e-10] [ 9.46440923e-10 9.46440923e-10 -9.46440923e-10] [ 9.46440923e-10 -9.46440923e-10 9.46440923e-10] [-9.46440923e-10 9.46440923e-10 9.46440923e-10] [-9.46440923e-10 -9.46440923e-10 9.46440923e-10] [ 9.46440923e-10 9.46440923e-10 9.46440923e-10] [-9.46440923e-10 9.46440923e-10 -9.46440923e-10] [ 9.46440923e-10 -9.46440923e-10 -9.46440923e-10] [ 9.46440923e-10 9.46440923e-10 9.46440923e-10] [-9.46440923e-10 -9.46440923e-10 9.46440923e-10] [-9.46440923e-10 9.46440923e-10 -9.46440923e-10] [ 9.46440923e-10 -9.46440923e-10 -9.46440923e-10] [ 9.46440923e-10 9.46440923e-10 -9.46440923e-10] [-9.46440923e-10 -9.46440923e-10 -9.46440923e-10] [ 9.46440923e-10 -9.46440923e-10 9.46440923e-10] [-9.46440923e-10 9.46440923e-10 9.46440923e-10] [ 4.90925316e-41 1.60160484e-09 9.85251008e-10] [-5.78972920e-41 -1.60160484e-09 9.85251008e-10] [ 5.78972920e-41 1.60160484e-09 -9.85251008e-10] [-4.90925316e-41 -1.60160484e-09 -9.85251008e-10] [ 9.85251008e-10 -3.39201815e-29 1.60160484e-09] [ 9.85251008e-10 3.39201815e-29 -1.60160484e-09] [-9.85251008e-10 -3.39201815e-29 1.60160484e-09] [-9.85251008e-10 3.39201815e-29 -1.60160484e-09] [ 1.60160484e-09 9.85251008e-10 -2.08665035e-29] [-1.60160484e-09 9.85251008e-10 -2.08665035e-29] [ 1.60160484e-09 -9.85251008e-10 2.08665035e-29] [-1.60160484e-09 -9.85251008e-10 2.08665035e-29] [ 1.60160484e-09 2.08665035e-29 -9.85251008e-10] [-1.60160484e-09 2.08665035e-29 -9.85251008e-10] [ 1.60160484e-09 -2.08665035e-29 9.85251008e-10] [-1.60160484e-09 -2.08665035e-29 9.85251008e-10] [ 4.00646131e-41 9.85251008e-10 -1.60160484e-09] [ 2.57517661e-41 9.85251008e-10 1.60160484e-09] [-2.57517661e-41 -9.85251008e-10 -1.60160484e-09] [-4.00646131e-41 -9.85251008e-10 1.60160484e-09] [ 9.85251008e-10 1.60160484e-09 -3.39201815e-29] [ 9.85251008e-10 -1.60160484e-09 3.39201815e-29] [-9.85251008e-10 1.60160484e-09 -3.39201815e-29] [-9.85251008e-10 -1.60160484e-09 3.39201815e-29]] stress = [ 1.47215682e-10 1.47215682e-10 1.47215682e-10 -7.31359753e-27 6.01941599e-34 -1.85684110e-50] 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