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_GW_GaoWeber_2002_SiC__SM_606253546840_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 -76.473413 14.5074 BFGS: 1 14:21:43 -79.436972 14.0553 BFGS: 2 14:21:43 -82.217874 13.5671 BFGS: 3 14:21:44 -84.668238 13.1350 BFGS: 4 14:21:44 -86.903814 12.7638 BFGS: 5 14:21:44 -89.016984 12.4325 BFGS: 6 14:21:44 -91.049153 12.1273 BFGS: 7 14:21:44 -93.016741 11.8432 BFGS: 8 14:21:45 -94.931975 11.5741 BFGS: 9 14:21:45 -96.806767 11.3073 BFGS: 10 14:21:45 -98.648635 11.0276 BFGS: 11 14:21:46 -100.459286 10.7207 BFGS: 12 14:21:46 -102.235997 10.3760 BFGS: 13 14:21:46 -103.974349 9.9894 BFGS: 14 14:21:46 -105.671654 9.5634 BFGS: 15 14:21:46 -107.328849 9.1039 BFGS: 16 14:21:46 -108.949474 8.6163 BFGS: 17 14:21:46 -110.537160 8.1036 BFGS: 18 14:21:46 -112.093846 7.5666 BFGS: 19 14:21:46 -113.619520 7.0055 BFGS: 20 14:21:46 -115.112945 6.4198 BFGS: 21 14:21:46 -116.572610 5.8094 BFGS: 22 14:21:46 -117.997420 5.1741 BFGS: 23 14:21:46 -119.386896 4.5136 BFGS: 24 14:21:46 -120.735540 3.9687 BFGS: 25 14:21:46 -122.043874 3.5027 BFGS: 26 14:21:46 -123.323707 3.0191 BFGS: 27 14:21:46 -124.523047 2.5262 BFGS: 28 14:21:46 -125.595815 2.0400 BFGS: 29 14:21:46 -126.522001 1.5823 BFGS: 30 14:21:46 -127.322035 1.5918 BFGS: 31 14:21:46 -128.025558 1.6179 BFGS: 32 14:21:46 -128.568012 1.3434 BFGS: 33 14:21:46 -128.706631 1.8633 BFGS: 34 14:21:46 -128.803453 1.6595 BFGS: 35 14:21:46 -128.873082 1.3884 BFGS: 36 14:21:46 -128.926109 1.3594 BFGS: 37 14:21:47 -129.009432 1.2777 BFGS: 38 14:21:47 -129.311466 1.1058 BFGS: 39 14:21:47 -129.591525 0.9670 BFGS: 40 14:21:47 -129.848013 0.9773 BFGS: 41 14:21:47 -130.063934 0.9245 BFGS: 42 14:21:47 -130.224900 0.7309 BFGS: 43 14:21:47 -130.308156 0.7840 BFGS: 44 14:21:47 -130.324801 0.8599 BFGS: 45 14:21:47 -130.334209 0.9304 BFGS: 46 14:21:47 -130.338145 0.9718 BFGS: 47 14:21:47 -130.339834 1.0016 BFGS: 48 14:21:47 -130.340461 1.0154 BFGS: 49 14:21:47 -130.340729 1.0297 BFGS: 50 14:21:47 -130.340753 1.0302 BFGS: 51 14:21:47 -130.340958 1.0318 BFGS: 52 14:21:47 -130.341235 1.0324 BFGS: 53 14:21:47 -130.342191 1.0334 BFGS: 54 14:21:47 -130.344461 1.0345 BFGS: 55 14:21:47 -130.350665 1.0362 BFGS: 56 14:21:47 -130.366750 1.0383 BFGS: 57 14:21:47 -130.409428 1.0402 BFGS: 58 14:21:47 -130.521996 1.0541 BFGS: 59 14:21:47 -130.697456 1.3791 BFGS: 60 14:21:47 -130.878260 1.5790 BFGS: 61 14:21:47 -131.068154 1.7071 BFGS: 62 14:21:47 -131.265875 1.7675 BFGS: 63 14:21:47 -131.467423 1.8142 BFGS: 64 14:21:48 -131.672747 1.8538 BFGS: 65 14:21:48 -131.880622 1.8893 BFGS: 66 14:21:48 -132.090610 1.9217 BFGS: 67 14:21:48 -132.302501 1.9516 BFGS: 68 14:21:48 -132.516167 1.9792 BFGS: 69 14:21:48 -132.731508 2.0046 BFGS: 70 14:21:48 -132.948436 2.0279 BFGS: 71 14:21:48 -133.166868 2.0494 BFGS: 72 14:21:48 -133.386722 2.0689 BFGS: 73 14:21:48 -133.607919 2.0867 BFGS: 74 14:21:48 -133.830382 2.1028 BFGS: 75 14:21:49 -134.054033 2.1172 BFGS: 76 14:21:49 -134.278795 2.1301 BFGS: 77 14:21:49 -134.504590 2.1413 BFGS: 78 14:21:49 -134.731342 2.1510 BFGS: 79 14:21:49 -134.958974 2.1593 BFGS: 80 14:21:49 -135.187407 2.1660 BFGS: 81 14:21:49 -135.416564 2.1713 BFGS: 82 14:21:49 -135.646364 2.1752 BFGS: 83 14:21:49 -135.876727 2.1776 BFGS: 84 14:21:49 -136.107570 2.1786 BFGS: 85 14:21:49 -136.338808 2.1782 BFGS: 86 14:21:49 -136.570354 2.1764 BFGS: 87 14:21:50 -136.802034 2.1577 BFGS: 88 14:21:50 -137.030886 2.1010 BFGS: 89 14:21:50 -137.255031 2.0474 BFGS: 90 14:21:50 -137.478084 1.9875 BFGS: 91 14:21:50 -137.696193 1.9294 BFGS: 92 14:21:50 -137.911480 1.8665 BFGS: 93 14:21:50 -138.121664 1.8034 BFGS: 94 14:21:50 -138.327866 1.7353 BFGS: 95 14:21:50 -138.528443 1.6647 BFGS: 96 14:21:50 -138.723817 1.5877 BFGS: 97 14:21:50 -138.912483 1.5057 BFGS: 98 14:21:50 -139.094254 1.4146 BFGS: 99 14:21:50 -139.267396 1.3148 BFGS: 100 14:21:50 -139.430995 1.2011 BFGS: 101 14:21:50 -139.582611 1.0722 BFGS: 102 14:21:50 -139.720083 0.9195 BFGS: 103 14:21:50 -139.839116 0.7365 BFGS: 104 14:21:50 -139.934054 0.4978 BFGS: 105 14:21:50 -139.990861 0.1892 BFGS: 106 14:21:50 -139.999788 0.1346 BFGS: 107 14:21:50 -140.005082 0.1198 BFGS: 108 14:21:50 -140.006387 0.1179 BFGS: 109 14:21:50 -140.009108 0.0869 BFGS: 110 14:21:50 -140.010085 0.0210 BFGS: 111 14:21:50 -140.010274 0.0040 BFGS: 112 14:21:50 -140.010292 0.0009 BFGS: 113 14:21:50 -140.010292 0.0000 BFGS: 114 14:21:50 -140.010292 0.0000 BFGS: 115 14:21:51 -140.010292 0.0000 BFGS: 116 14:21:51 -140.010292 0.0000 Minimization converged after 116 steps. Maximum force component: 1.6176611763082018e-09 eV/Angstrom Maximum stress component: 1.471022836679512e-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 5.89736558e-34 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.25319019e-33] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [8.27610716e-34 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] [3.74641688e-35 2.91971059e-01 1.99067031e-01] [0.00000000e+00 7.08028941e-01 1.99067031e-01] [5.07469720e-35 2.91971059e-01 8.00932969e-01] [5.30815228e-36 7.08028941e-01 8.00932969e-01] [1.99067031e-01 0.00000000e+00 2.91971059e-01] [1.99067031e-01 0.00000000e+00 7.08028941e-01] [8.00932969e-01 0.00000000e+00 2.91971059e-01] [8.00932969e-01 0.00000000e+00 7.08028941e-01] [2.91971059e-01 1.99067031e-01 2.21151209e-34] [7.08028941e-01 1.99067031e-01 1.47434140e-34] [2.91971059e-01 8.00932969e-01 1.03203898e-33] [7.08028941e-01 8.00932969e-01 1.03203898e-33] [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([[10.450387950546451, 2.1111587308029043e-32, -1.4987427245077634e-31], [1.4870575711546197e-31, 10.450387950546451, -1.5047708660806507e-17], [1.3694909242369268e-31, -1.50477086608066e-17, 10.450387950546451]]) forces = [[ 3.91027194e-62 2.74796750e-30 -3.95684969e-48] [-1.37398375e-30 -2.74796750e-30 -1.37398375e-30] [-1.37398375e-30 -1.03048781e-30 1.37398375e-30] [-1.37398375e-30 1.03048781e-30 -1.37398375e-30] [-4.12195125e-30 1.23651553e-48 -8.58739844e-31] [-1.37398375e-30 -1.37398375e-30 1.03048781e-30] [-9.53364572e-10 -9.53364572e-10 -9.53364572e-10] [ 9.53364572e-10 9.53364572e-10 -9.53364572e-10] [ 9.53364572e-10 -9.53364572e-10 9.53364572e-10] [-9.53364572e-10 9.53364572e-10 9.53364572e-10] [-9.53364572e-10 -9.53364572e-10 9.53364572e-10] [ 9.53364572e-10 9.53364572e-10 9.53364572e-10] [-9.53364572e-10 9.53364572e-10 -9.53364572e-10] [ 9.53364572e-10 -9.53364572e-10 -9.53364572e-10] [ 9.53364572e-10 9.53364572e-10 9.53364572e-10] [-9.53364572e-10 -9.53364572e-10 9.53364572e-10] [-9.53364572e-10 9.53364572e-10 -9.53364572e-10] [ 9.53364572e-10 -9.53364572e-10 -9.53364572e-10] [ 9.53364572e-10 9.53364572e-10 -9.53364572e-10] [-9.53364572e-10 -9.53364572e-10 -9.53364572e-10] [ 9.53364572e-10 -9.53364572e-10 9.53364572e-10] [-9.53364572e-10 9.53364572e-10 9.53364572e-10] [-5.49593500e-30 1.61766118e-09 9.91780515e-10] [ 2.74796750e-30 -1.61766118e-09 9.91780515e-10] [ 1.00218374e-41 1.61766118e-09 -9.91780515e-10] [ 2.74796750e-30 -1.61766118e-09 -9.91780515e-10] [ 9.91780515e-10 -2.33479646e-27 1.61766118e-09] [ 9.91780515e-10 2.32655255e-27 -1.61766118e-09] [-9.91780515e-10 -2.32930052e-27 1.61766118e-09] [-9.91780515e-10 2.33204849e-27 -1.61766118e-09] [ 1.61766118e-09 9.91780515e-10 -1.43083124e-27] [-1.61766118e-09 9.91780515e-10 -1.43220523e-27] [ 1.61766118e-09 -9.91780515e-10 1.42808328e-27] [-1.61766118e-09 -9.91780515e-10 1.43083124e-27] [ 1.61766118e-09 1.43220523e-27 -9.91780515e-10] [-1.61766118e-09 1.43083124e-27 -9.91780515e-10] [ 1.61766118e-09 -1.42533531e-27 9.91780515e-10] [-1.61766118e-09 -1.42808328e-27 9.91780515e-10] [-7.08622090e-42 9.91780515e-10 -1.61766118e-09] [ 1.37398375e-30 9.91780515e-10 1.61766118e-09] [ 4.12195125e-30 -9.91780515e-10 -1.61766118e-09] [ 2.74796750e-30 -9.91780515e-10 1.61766118e-09] [ 9.91780515e-10 1.61766118e-09 -2.32655255e-27] [ 9.91780515e-10 -1.61766118e-09 2.33067450e-27] [-9.91780515e-10 1.61766118e-09 -2.33342247e-27] [-9.91780515e-10 -1.61766118e-09 2.33410946e-27]] stress = [ 1.47102284e-10 1.47102284e-10 1.47102284e-10 -2.80504813e-27 -3.00970802e-34 9.97091071e-51] energy per atom = -3.04370200349616 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0