element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 17:00:30 -1.251666 5.797987 BFGS: 1 17:00:30 -5.533849 13.723612 BFGS: 2 17:00:30 -10.823475 7.811720 BFGS: 3 17:00:30 -11.851499 4.896766 BFGS: 4 17:00:30 -12.266607 7.387497 BFGS: 5 17:00:30 -12.885362 9.962349 BFGS: 6 17:00:30 -13.677376 12.467304 BFGS: 7 17:00:30 -14.618083 14.839461 BFGS: 8 17:00:30 -15.686702 17.043528 BFGS: 9 17:00:30 -16.864830 19.056461 BFGS: 10 17:00:30 -18.135312 20.862023 BFGS: 11 17:00:30 -19.455527 22.442388 BFGS: 12 17:00:30 -20.788990 23.655190 BFGS: 13 17:00:30 -22.209805 24.818410 BFGS: 14 17:00:30 -23.652657 26.151071 BFGS: 15 17:00:30 -25.132564 26.658301 BFGS: 16 17:00:31 -26.567696 27.127090 BFGS: 17 17:00:31 -28.032249 27.134582 BFGS: 18 17:00:32 -29.465328 27.046124 BFGS: 19 17:00:32 -30.865053 26.778366 BFGS: 20 17:00:32 -32.227274 26.324444 BFGS: 21 17:00:33 -33.548229 25.685731 BFGS: 22 17:00:33 -34.823016 24.865777 BFGS: 23 17:00:33 -36.045644 23.869536 BFGS: 24 17:00:33 -37.209423 22.703415 BFGS: 25 17:00:34 -38.307346 21.375412 BFGS: 26 17:00:34 -39.332413 19.895211 BFGS: 27 17:00:35 -40.277878 18.274277 BFGS: 28 17:00:35 -41.137476 16.525960 BFGS: 29 17:00:36 -41.905629 14.665672 BFGS: 30 17:00:36 -42.577673 12.711198 BFGS: 31 17:00:37 -43.150125 10.683233 BFGS: 32 17:00:37 -43.621063 8.606329 BFGS: 33 17:00:38 -43.990686 6.510613 BFGS: 34 17:00:38 -44.262234 4.435092 BFGS: 35 17:00:39 -44.443629 2.434708 BFGS: 36 17:00:39 -44.553187 0.959132 BFGS: 37 17:00:39 -44.638112 0.774149 BFGS: 38 17:00:39 -44.709509 0.930259 BFGS: 39 17:00:39 -44.768844 1.081913 BFGS: 40 17:00:39 -44.818236 1.217356 BFGS: 41 17:00:39 -44.862526 1.337609 BFGS: 42 17:00:39 -44.904025 1.442877 BFGS: 43 17:00:39 -44.943984 1.533607 BFGS: 44 17:00:39 -44.983882 1.567771 BFGS: 45 17:00:39 -45.023771 1.593108 BFGS: 46 17:00:39 -45.063391 1.615099 BFGS: 47 17:00:39 -45.102662 1.633685 BFGS: 48 17:00:40 -45.141557 1.648837 BFGS: 49 17:00:40 -45.180093 1.660561 BFGS: 50 17:00:40 -45.218317 1.668882 BFGS: 51 17:00:40 -45.256299 1.673850 BFGS: 52 17:00:40 -45.294117 1.675526 BFGS: 53 17:00:40 -45.331857 1.673986 BFGS: 54 17:00:40 -45.369601 1.669313 BFGS: 55 17:00:40 -45.407428 1.661598 BFGS: 56 17:00:41 -45.445412 1.650939 BFGS: 57 17:00:41 -45.483615 1.637439 BFGS: 58 17:00:41 -45.522096 1.621206 BFGS: 59 17:00:41 -45.560899 1.602351 BFGS: 60 17:00:41 -45.600064 1.580992 BFGS: 61 17:00:41 -45.639616 1.557245 BFGS: 62 17:00:42 -45.679574 1.531233 BFGS: 63 17:00:42 -45.719945 1.503080 BFGS: 64 17:00:42 -45.760729 1.496151 BFGS: 65 17:00:42 -45.801914 1.526653 BFGS: 66 17:00:42 -45.843479 1.552208 BFGS: 67 17:00:42 -45.885392 1.572741 BFGS: 68 17:00:42 -45.927614 1.588197 BFGS: 69 17:00:42 -45.970095 1.598542 BFGS: 70 17:00:42 -46.012775 1.603767 BFGS: 71 17:00:42 -46.055585 1.603884 BFGS: 72 17:00:42 -46.098446 1.598932 BFGS: 73 17:00:42 -46.141273 1.588970 BFGS: 74 17:00:42 -46.183971 1.574087 BFGS: 75 17:00:42 -46.226438 1.554390 BFGS: 76 17:00:43 -46.268566 1.530011 BFGS: 77 17:00:43 -46.310192 1.461345 BFGS: 78 17:00:43 -46.348065 1.184556 BFGS: 79 17:00:43 -46.378609 0.973138 BFGS: 80 17:00:43 -46.404269 0.806114 BFGS: 81 17:00:43 -46.426317 0.670988 BFGS: 82 17:00:43 -46.445468 0.559488 BFGS: 83 17:00:43 -46.462135 0.465667 BFGS: 84 17:00:43 -46.476551 0.384940 BFGS: 85 17:00:43 -46.488837 0.313522 BFGS: 86 17:00:43 -46.499032 0.248011 BFGS: 87 17:00:43 -46.507112 0.184898 BFGS: 88 17:00:43 -46.513004 0.144511 BFGS: 89 17:00:43 -46.516584 0.153568 BFGS: 90 17:00:43 -46.517896 0.118400 BFGS: 91 17:00:44 -46.520183 0.043490 BFGS: 92 17:00:44 -46.520583 0.050348 BFGS: 93 17:00:44 -46.520669 0.052003 BFGS: 94 17:00:44 -46.520710 0.041297 BFGS: 95 17:00:44 -46.520761 0.015640 BFGS: 96 17:00:44 -46.520778 0.011615 BFGS: 97 17:00:44 -46.520782 0.006278 BFGS: 98 17:00:44 -46.520782 0.002736 BFGS: 99 17:00:44 -46.520782 0.000516 BFGS: 100 17:00:44 -46.520782 0.000054 BFGS: 101 17:00:44 -46.520782 0.000026 BFGS: 102 17:00:44 -46.520782 0.000002 BFGS: 103 17:00:44 -46.520782 0.000000 BFGS: 104 17:00:44 -46.520782 0.000000 Minimization converged after 104 steps. Maximum force component: 8.541151119700886e-10 eV/Angstrom Maximum stress component: 1.722381729694399e-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'] basis = [[1.45287199e-36 2.88690225e-01 3.79351346e-33] [0.00000000e+00 7.11309775e-01 0.00000000e+00] [1.82994280e-36 7.88690225e-01 5.00000000e-01] [0.00000000e+00 2.11309775e-01 5.00000000e-01] [5.00000000e-01 2.88690225e-01 5.00000000e-01] [5.00000000e-01 7.11309775e-01 5.00000000e-01] [5.00000000e-01 7.88690225e-01 0.00000000e+00] [5.00000000e-01 2.11309775e-01 0.00000000e+00] [1.77871788e-01 1.00000000e+00 0.00000000e+00] [8.22128212e-01 1.00000000e+00 0.00000000e+00] [1.77871788e-01 5.00000000e-01 5.00000000e-01] [8.22128212e-01 5.00000000e-01 5.00000000e-01] [6.77871788e-01 1.00000000e+00 5.00000000e-01] [3.22128212e-01 1.00000000e+00 5.00000000e-01] [6.77871788e-01 5.00000000e-01 1.89675673e-33] [3.22128212e-01 5.00000000e-01 1.89675673e-33]] cellpar = Cell([[6.246731887586847, -4.677113301563155e-53, -2.335845177325155e-36], [3.0091130263399533e-52, 9.296581649565875, 2.2001988188563096e-17], [9.873459509452639e-37, 1.149422027749091e-17, 4.061522309966264]]) forces = [[ 2.49357476e-62 7.70383868e-10 1.82324831e-27] [-2.49357476e-62 -7.70383868e-10 -1.82324831e-27] [ 2.49357476e-62 7.70383868e-10 1.82324831e-27] [-2.49357476e-62 -7.70383868e-10 -1.82324831e-27] [ 2.49357476e-62 7.70383868e-10 1.82324831e-27] [-2.49357483e-62 -7.70383868e-10 -1.82324831e-27] [ 2.49357483e-62 7.70383868e-10 1.82324831e-27] [-2.49357476e-62 -7.70383868e-10 -1.82324831e-27] [-8.54115112e-10 1.06257902e-49 3.75465957e-32] [ 8.54115112e-10 1.06257902e-49 3.75465957e-32] [-8.54115112e-10 6.39501298e-63 3.19379910e-46] [ 8.54115112e-10 -6.39501298e-63 -3.19379910e-46] [-8.54115112e-10 8.31644480e-63 3.22123145e-46] [ 8.54115112e-10 -6.39501298e-63 -3.19379910e-46] [-8.54115112e-10 6.39501298e-63 3.19379910e-46] [ 8.54115112e-10 -6.39501298e-63 -3.19379910e-46]] stress = [-6.42058046e-11 -9.39858271e-12 -1.72238173e-10 1.33378792e-26 1.21455940e-34 -3.40433660e-51] energy per atom = -2.907548885828443 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0