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 03:59:48 -76.473412 14.507356 BFGS: 1 03:59:48 -79.436971 14.055345 BFGS: 2 03:59:48 -82.217874 13.567067 BFGS: 3 03:59:49 -84.668238 13.134967 BFGS: 4 03:59:49 -86.903814 12.763767 BFGS: 5 03:59:49 -89.016983 12.432539 BFGS: 6 03:59:49 -91.049152 12.127269 BFGS: 7 03:59:50 -93.016740 11.843208 BFGS: 8 03:59:50 -94.931974 11.574091 BFGS: 9 03:59:50 -96.806766 11.307318 BFGS: 10 03:59:51 -98.648634 11.027612 BFGS: 11 03:59:51 -100.459286 10.720692 BFGS: 12 03:59:51 -102.235996 10.375986 BFGS: 13 03:59:52 -103.974348 9.989364 BFGS: 14 03:59:52 -105.671653 9.563361 BFGS: 15 03:59:52 -107.328848 9.103906 BFGS: 16 03:59:52 -108.949473 8.616327 BFGS: 17 03:59:53 -110.537159 8.103578 BFGS: 18 03:59:53 -112.093845 7.566631 BFGS: 19 03:59:53 -113.619519 7.005484 BFGS: 20 03:59:54 -115.112944 6.419848 BFGS: 21 03:59:54 -116.572609 5.809440 BFGS: 22 03:59:54 -117.997419 5.174059 BFGS: 23 03:59:55 -119.386895 4.513608 BFGS: 24 03:59:55 -120.735539 3.968721 BFGS: 25 03:59:55 -122.043873 3.502721 BFGS: 26 03:59:55 -123.323706 3.019108 BFGS: 27 03:59:56 -124.523045 2.526159 BFGS: 28 03:59:56 -125.595814 2.040034 BFGS: 29 03:59:56 -126.521998 1.582254 BFGS: 30 03:59:57 -127.322033 1.591809 BFGS: 31 03:59:57 -128.025555 1.617915 BFGS: 32 03:59:57 -128.568008 1.343387 BFGS: 33 03:59:58 -128.706627 1.863303 BFGS: 34 03:59:58 -128.803448 1.659531 BFGS: 35 03:59:58 -128.873078 1.388401 BFGS: 36 03:59:58 -128.926105 1.359445 BFGS: 37 03:59:59 -129.009427 1.277708 BFGS: 38 03:59:59 -129.311461 1.105840 BFGS: 39 03:59:59 -129.591521 0.966991 BFGS: 40 04:00:00 -129.848009 0.977330 BFGS: 41 04:00:00 -130.063929 0.924533 BFGS: 42 04:00:00 -130.224895 0.730888 BFGS: 43 04:00:00 -130.308151 0.783997 BFGS: 44 04:00:01 -130.324797 0.859882 BFGS: 45 04:00:01 -130.334205 0.930434 BFGS: 46 04:00:01 -130.338140 0.971807 BFGS: 47 04:00:01 -130.339830 1.001644 BFGS: 48 04:00:02 -130.340457 1.015430 BFGS: 49 04:00:02 -130.340724 1.029699 BFGS: 50 04:00:02 -130.340748 1.030229 BFGS: 51 04:00:03 -130.340954 1.031825 BFGS: 52 04:00:03 -130.341230 1.032446 BFGS: 53 04:00:03 -130.342186 1.033390 BFGS: 54 04:00:03 -130.344455 1.034531 BFGS: 55 04:00:04 -130.350657 1.036184 BFGS: 56 04:00:04 -130.366735 1.038268 BFGS: 57 04:00:04 -130.409396 1.040224 BFGS: 58 04:00:05 -130.521919 1.053867 BFGS: 59 04:00:05 -130.697382 1.378998 BFGS: 60 04:00:05 -130.878182 1.578924 BFGS: 61 04:00:06 -131.068072 1.707096 BFGS: 62 04:00:06 -131.265792 1.767515 BFGS: 63 04:00:06 -131.467339 1.814188 BFGS: 64 04:00:06 -131.672662 1.853792 BFGS: 65 04:00:07 -131.880538 1.889287 BFGS: 66 04:00:07 -132.090526 1.921742 BFGS: 67 04:00:07 -132.302418 1.951623 BFGS: 68 04:00:07 -132.516084 1.979181 BFGS: 69 04:00:08 -132.731426 2.004579 BFGS: 70 04:00:08 -132.948354 2.027943 BFGS: 71 04:00:08 -133.166786 2.049371 BFGS: 72 04:00:09 -133.386640 2.068950 BFGS: 73 04:00:09 -133.607838 2.086751 BFGS: 74 04:00:09 -133.830301 2.102838 BFGS: 75 04:00:09 -134.053951 2.117268 BFGS: 76 04:00:10 -134.278713 2.130087 BFGS: 77 04:00:10 -134.504508 2.141339 BFGS: 78 04:00:10 -134.731260 2.151061 BFGS: 79 04:00:10 -134.958891 2.159283 BFGS: 80 04:00:11 -135.187325 2.166031 BFGS: 81 04:00:11 -135.416481 2.171328 BFGS: 82 04:00:11 -135.646281 2.175190 BFGS: 83 04:00:12 -135.876643 2.177627 BFGS: 84 04:00:12 -136.107486 2.178647 BFGS: 85 04:00:12 -136.338723 2.178249 BFGS: 86 04:00:12 -136.570268 2.176428 BFGS: 87 04:00:13 -136.801946 2.157656 BFGS: 88 04:00:13 -137.030787 2.100916 BFGS: 89 04:00:13 -137.254935 2.047355 BFGS: 90 04:00:14 -137.477980 1.987485 BFGS: 91 04:00:14 -137.696089 1.929375 BFGS: 92 04:00:14 -137.911371 1.866498 BFGS: 93 04:00:14 -138.121554 1.803393 BFGS: 94 04:00:15 -138.327754 1.735259 BFGS: 95 04:00:15 -138.528331 1.664720 BFGS: 96 04:00:15 -138.723704 1.587744 BFGS: 97 04:00:16 -138.912371 1.505738 BFGS: 98 04:00:16 -139.094144 1.414654 BFGS: 99 04:00:16 -139.267290 1.314816 BFGS: 100 04:00:16 -139.430893 1.201145 BFGS: 101 04:00:17 -139.582515 1.072264 BFGS: 102 04:00:17 -139.719996 0.919606 BFGS: 103 04:00:17 -139.839042 0.736573 BFGS: 104 04:00:18 -139.933998 0.497990 BFGS: 105 04:00:18 -139.990837 0.189215 BFGS: 106 04:00:18 -139.999777 0.134651 BFGS: 107 04:00:18 -140.005074 0.119735 BFGS: 108 04:00:19 -140.006380 0.117969 BFGS: 109 04:00:19 -140.009098 0.087080 BFGS: 110 04:00:19 -140.010079 0.021063 BFGS: 111 04:00:20 -140.010269 0.003997 BFGS: 112 04:00:20 -140.010287 0.000878 BFGS: 113 04:00:20 -140.010288 0.000035 BFGS: 114 04:00:20 -140.010288 0.000005 BFGS: 115 04:00:21 -140.010288 0.000000 BFGS: 116 04:00:21 -140.010288 0.000000 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. Skipping parameter set 0 because of error while adding or validating property: [Errno 12] Cannot allocate memory No parameter sets in this group successfully added a property instance. Skipping this group.