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 15:11:25 -76.473413 14.507356 BFGS: 1 15:11:25 -79.436972 14.055345 BFGS: 2 15:11:25 -82.217874 13.567068 BFGS: 3 15:11:26 -84.668238 13.134967 BFGS: 4 15:11:26 -86.903814 12.763767 BFGS: 5 15:11:26 -89.016984 12.432539 BFGS: 6 15:11:26 -91.049153 12.127270 BFGS: 7 15:11:26 -93.016741 11.843208 BFGS: 8 15:11:27 -94.931975 11.574091 BFGS: 9 15:11:27 -96.806767 11.307318 BFGS: 10 15:11:27 -98.648635 11.027612 BFGS: 11 15:11:28 -100.459286 10.720692 BFGS: 12 15:11:28 -102.235997 10.375987 BFGS: 13 15:11:28 -103.974349 9.989364 BFGS: 14 15:11:29 -105.671654 9.563361 BFGS: 15 15:11:29 -107.328849 9.103906 BFGS: 16 15:11:30 -108.949474 8.616328 BFGS: 17 15:11:30 -110.537160 8.103578 BFGS: 18 15:11:31 -112.093846 7.566632 BFGS: 19 15:11:31 -113.619520 7.005485 BFGS: 20 15:11:31 -115.112945 6.419849 BFGS: 21 15:11:32 -116.572610 5.809441 BFGS: 22 15:11:32 -117.997420 5.174060 BFGS: 23 15:11:32 -119.386896 4.513609 BFGS: 24 15:11:33 -120.735540 3.968721 BFGS: 25 15:11:33 -122.043874 3.502721 BFGS: 26 15:11:34 -123.323707 3.019108 BFGS: 27 15:11:34 -124.523047 2.526160 BFGS: 28 15:11:35 -125.595815 2.040035 BFGS: 29 15:11:35 -126.522001 1.582255 BFGS: 30 15:11:35 -127.322035 1.591810 BFGS: 31 15:11:36 -128.025558 1.617916 BFGS: 32 15:11:36 -128.568012 1.343386 BFGS: 33 15:11:37 -128.706631 1.863303 BFGS: 34 15:11:37 -128.803453 1.659531 BFGS: 35 15:11:37 -128.873082 1.388401 BFGS: 36 15:11:38 -128.926109 1.359446 BFGS: 37 15:11:38 -129.009432 1.277708 BFGS: 38 15:11:38 -129.311466 1.105840 BFGS: 39 15:11:39 -129.591525 0.966991 BFGS: 40 15:11:39 -129.848013 0.977335 BFGS: 41 15:11:39 -130.063934 0.924536 BFGS: 42 15:11:40 -130.224900 0.730889 BFGS: 43 15:11:40 -130.308156 0.783998 BFGS: 44 15:11:40 -130.324801 0.859882 BFGS: 45 15:11:41 -130.334209 0.930434 BFGS: 46 15:11:41 -130.338145 0.971807 BFGS: 47 15:11:42 -130.339834 1.001644 BFGS: 48 15:11:42 -130.340461 1.015429 BFGS: 49 15:11:42 -130.340729 1.029698 BFGS: 50 15:11:43 -130.340753 1.030229 BFGS: 51 15:11:43 -130.340958 1.031826 BFGS: 52 15:11:43 -130.341235 1.032447 BFGS: 53 15:11:44 -130.342191 1.033393 BFGS: 54 15:11:44 -130.344461 1.034535 BFGS: 55 15:11:44 -130.350665 1.036191 BFGS: 56 15:11:45 -130.366750 1.038279 BFGS: 57 15:11:45 -130.409428 1.040242 BFGS: 58 15:11:45 -130.521996 1.054068 BFGS: 59 15:11:45 -130.697456 1.379121 BFGS: 60 15:11:46 -130.878260 1.579010 BFGS: 61 15:11:46 -131.068154 1.707103 BFGS: 62 15:11:47 -131.265875 1.767508 BFGS: 63 15:11:47 -131.467423 1.814175 BFGS: 64 15:11:47 -131.672747 1.853777 BFGS: 65 15:11:48 -131.880622 1.889271 BFGS: 66 15:11:48 -132.090610 1.921725 BFGS: 67 15:11:49 -132.302501 1.951606 BFGS: 68 15:11:49 -132.516167 1.979164 BFGS: 69 15:11:49 -132.731508 2.004562 BFGS: 70 15:11:50 -132.948436 2.027925 BFGS: 71 15:11:50 -133.166868 2.049354 BFGS: 72 15:11:51 -133.386722 2.068932 BFGS: 73 15:11:51 -133.607919 2.086733 BFGS: 74 15:11:51 -133.830382 2.102820 BFGS: 75 15:11:52 -134.054033 2.117249 BFGS: 76 15:11:52 -134.278795 2.130069 BFGS: 77 15:11:53 -134.504590 2.141321 BFGS: 78 15:11:53 -134.731342 2.151042 BFGS: 79 15:11:53 -134.958974 2.159264 BFGS: 80 15:11:54 -135.187407 2.166012 BFGS: 81 15:11:54 -135.416564 2.171309 BFGS: 82 15:11:55 -135.646364 2.175171 BFGS: 83 15:11:55 -135.876727 2.177608 BFGS: 84 15:11:55 -136.107570 2.178627 BFGS: 85 15:11:56 -136.338808 2.178229 BFGS: 86 15:11:56 -136.570354 2.176409 BFGS: 87 15:11:56 -136.802034 2.157724 BFGS: 88 15:11:57 -137.030886 2.100959 BFGS: 89 15:11:57 -137.255031 2.047405 BFGS: 90 15:11:58 -137.478084 1.987516 BFGS: 91 15:11:58 -137.696193 1.929405 BFGS: 92 15:11:59 -137.911480 1.866513 BFGS: 93 15:11:59 -138.121664 1.803404 BFGS: 94 15:11:59 -138.327866 1.735259 BFGS: 95 15:12:00 -138.528443 1.664714 BFGS: 96 15:12:00 -138.723817 1.587727 BFGS: 97 15:12:00 -138.912483 1.505714 BFGS: 98 15:12:01 -139.094254 1.414621 BFGS: 99 15:12:01 -139.267396 1.314773 BFGS: 100 15:12:02 -139.430995 1.201089 BFGS: 101 15:12:02 -139.582611 1.072195 BFGS: 102 15:12:02 -139.720083 0.919519 BFGS: 103 15:12:03 -139.839116 0.736463 BFGS: 104 15:12:03 -139.934054 0.497840 BFGS: 105 15:12:03 -139.990861 0.189219 BFGS: 106 15:12:04 -139.999788 0.134595 BFGS: 107 15:12:04 -140.005082 0.119772 BFGS: 108 15:12:04 -140.006387 0.117918 BFGS: 109 15:12:05 -140.009108 0.086938 BFGS: 110 15:12:05 -140.010085 0.020989 BFGS: 111 15:12:05 -140.010274 0.003952 BFGS: 112 15:12:06 -140.010292 0.000859 BFGS: 113 15:12:06 -140.010292 0.000034 BFGS: 114 15:12:06 -140.010292 0.000005 BFGS: 115 15:12:07 -140.010292 0.000000 BFGS: 116 15:12:07 -140.010292 0.000000 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