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 15:33:58 -1.251666 5.797987 BFGS: 1 15:33:58 -5.533849 13.723612 BFGS: 2 15:33:59 -10.823475 7.811720 BFGS: 3 15:33:59 -11.851499 4.896766 BFGS: 4 15:33:59 -12.266607 7.387497 BFGS: 5 15:33:59 -12.885362 9.962349 BFGS: 6 15:33:59 -13.677376 12.467304 BFGS: 7 15:33:59 -14.618083 14.839461 BFGS: 8 15:33:59 -15.686702 17.043528 BFGS: 9 15:33:59 -16.864830 19.056461 BFGS: 10 15:34:00 -18.135312 20.862023 BFGS: 11 15:34:00 -19.455527 22.442388 BFGS: 12 15:34:00 -20.788990 23.655190 BFGS: 13 15:34:00 -22.209805 24.818410 BFGS: 14 15:34:00 -23.652657 26.151071 BFGS: 15 15:34:00 -25.132564 26.658301 BFGS: 16 15:34:00 -26.567696 27.127090 BFGS: 17 15:34:00 -28.032249 27.134582 BFGS: 18 15:34:00 -29.465328 27.046124 BFGS: 19 15:34:00 -30.865053 26.778366 BFGS: 20 15:34:01 -32.227274 26.324444 BFGS: 21 15:34:01 -33.548229 25.685731 BFGS: 22 15:34:01 -34.823016 24.865777 BFGS: 23 15:34:01 -36.045644 23.869536 BFGS: 24 15:34:01 -37.209423 22.703415 BFGS: 25 15:34:01 -38.307346 21.375412 BFGS: 26 15:34:01 -39.332413 19.895211 BFGS: 27 15:34:01 -40.277878 18.274277 BFGS: 28 15:34:01 -41.137476 16.525960 BFGS: 29 15:34:01 -41.905629 14.665672 BFGS: 30 15:34:01 -42.577673 12.711198 BFGS: 31 15:34:02 -43.150125 10.683233 BFGS: 32 15:34:02 -43.621063 8.606329 BFGS: 33 15:34:02 -43.990686 6.510613 BFGS: 34 15:34:02 -44.262234 4.435092 BFGS: 35 15:34:02 -44.443629 2.434708 BFGS: 36 15:34:02 -44.553187 0.959132 BFGS: 37 15:34:02 -44.638112 0.774149 BFGS: 38 15:34:02 -44.709509 0.930259 BFGS: 39 15:34:02 -44.768844 1.081913 BFGS: 40 15:34:02 -44.818236 1.217356 BFGS: 41 15:34:02 -44.862526 1.337609 BFGS: 42 15:34:03 -44.904025 1.442877 BFGS: 43 15:34:03 -44.943984 1.533607 BFGS: 44 15:34:03 -44.983882 1.567771 BFGS: 45 15:34:03 -45.023771 1.593108 BFGS: 46 15:34:03 -45.063391 1.615099 BFGS: 47 15:34:03 -45.102662 1.633685 BFGS: 48 15:34:03 -45.141557 1.648837 BFGS: 49 15:34:03 -45.180093 1.660561 BFGS: 50 15:34:03 -45.218317 1.668882 BFGS: 51 15:34:03 -45.256299 1.673850 BFGS: 52 15:34:04 -45.294117 1.675526 BFGS: 53 15:34:04 -45.331857 1.673986 BFGS: 54 15:34:04 -45.369601 1.669313 BFGS: 55 15:34:04 -45.407428 1.661598 BFGS: 56 15:34:04 -45.445412 1.650939 BFGS: 57 15:34:04 -45.483615 1.637439 BFGS: 58 15:34:04 -45.522096 1.621206 BFGS: 59 15:34:05 -45.560899 1.602351 BFGS: 60 15:34:05 -45.600064 1.580992 BFGS: 61 15:34:05 -45.639616 1.557245 BFGS: 62 15:34:05 -45.679574 1.531233 BFGS: 63 15:34:05 -45.719945 1.503080 BFGS: 64 15:34:05 -45.760729 1.496151 BFGS: 65 15:34:06 -45.801914 1.526653 BFGS: 66 15:34:06 -45.843479 1.552208 BFGS: 67 15:34:06 -45.885392 1.572741 BFGS: 68 15:34:06 -45.927614 1.588197 BFGS: 69 15:34:06 -45.970095 1.598542 BFGS: 70 15:34:06 -46.012775 1.603767 BFGS: 71 15:34:07 -46.055585 1.603884 BFGS: 72 15:34:07 -46.098446 1.598932 BFGS: 73 15:34:07 -46.141273 1.588970 BFGS: 74 15:34:07 -46.183971 1.574087 BFGS: 75 15:34:07 -46.226438 1.554390 BFGS: 76 15:34:07 -46.268566 1.530011 BFGS: 77 15:34:08 -46.310192 1.461345 BFGS: 78 15:34:08 -46.348065 1.184556 BFGS: 79 15:34:08 -46.378609 0.973138 BFGS: 80 15:34:08 -46.404269 0.806114 BFGS: 81 15:34:08 -46.426317 0.670988 BFGS: 82 15:34:09 -46.445468 0.559488 BFGS: 83 15:34:09 -46.462135 0.465667 BFGS: 84 15:34:09 -46.476551 0.384940 BFGS: 85 15:34:09 -46.488837 0.313522 BFGS: 86 15:34:09 -46.499032 0.248011 BFGS: 87 15:34:10 -46.507112 0.184898 BFGS: 88 15:34:10 -46.513004 0.144511 BFGS: 89 15:34:10 -46.516584 0.153568 BFGS: 90 15:34:10 -46.517896 0.118400 BFGS: 91 15:34:10 -46.520183 0.043490 BFGS: 92 15:34:10 -46.520583 0.050348 BFGS: 93 15:34:11 -46.520669 0.052003 BFGS: 94 15:34:11 -46.520710 0.041297 BFGS: 95 15:34:11 -46.520761 0.015640 BFGS: 96 15:34:11 -46.520778 0.011615 BFGS: 97 15:34:11 -46.520782 0.006278 BFGS: 98 15:34:11 -46.520782 0.002736 BFGS: 99 15:34:12 -46.520782 0.000516 BFGS: 100 15:34:12 -46.520782 0.000054 BFGS: 101 15:34:12 -46.520782 0.000026 BFGS: 102 15:34:12 -46.520782 0.000002 BFGS: 103 15:34:12 -46.520782 0.000000 BFGS: 104 15:34:13 -46.520782 0.000000 Minimization converged after 104 steps. Maximum force component: 8.542901941410721e-10 eV/Angstrom Maximum stress component: 1.7223580816715227e-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 = [[0. 0.28869022 0. ] [0. 0.71130978 0. ] [0. 0.78869022 0.5 ] [0. 0.21130978 0.5 ] [0.5 0.28869022 0.5 ] [0.5 0.71130978 0.5 ] [0.5 0.78869022 0. ] [0.5 0.21130978 0. ] [0.17787179 1. 0. ] [0.82212821 1. 0. ] [0.17787179 0.5 0.5 ] [0.82212821 0.5 0.5 ] [0.67787179 1. 0.5 ] [0.32212821 1. 0.5 ] [0.67787179 0.5 0. ] [0.32212821 0.5 0. ]] cellpar = Cell([[6.24673188758685, -2.709167019364871e-53, -4.871313853116759e-37], [-3.362412408695111e-53, 9.296581649567754, 7.69814208983178e-18], [3.6488456753292255e-36, 4.267191571055776e-18, 4.061522309966264]]) forces = [[-2.78629585e-63 7.70378317e-10 6.37920686e-28] [ 2.78630709e-63 -7.70378317e-10 -6.37908171e-28] [-2.78629909e-63 7.70378317e-10 6.37933202e-28] [ 2.78629585e-63 -7.70378317e-10 -6.37920686e-28] [-2.78629585e-63 7.70378317e-10 6.37920686e-28] [ 2.78629585e-63 -7.70378317e-10 -6.37920686e-28] [-2.78632157e-63 7.70378317e-10 6.37908171e-28] [ 2.78629585e-63 -7.70378317e-10 -6.37920686e-28] [-8.54290194e-10 3.70500105e-63 6.66190855e-47] [ 8.54290194e-10 -8.41555151e-49 -8.00994042e-31] [-8.54290194e-10 4.20777576e-49 4.00497021e-31] [ 8.54290194e-10 -8.41555151e-49 -8.00994042e-31] [-8.54290194e-10 3.70500105e-63 6.66190855e-47] [ 8.54290194e-10 -8.41555151e-49 -8.00994042e-31] [-8.54290194e-10 8.41555151e-49 8.00994042e-31] [ 8.54290194e-10 -8.41555151e-49 -8.00994042e-31]] stress = [-6.41973244e-011 -9.39828146e-012 -1.72235808e-010 5.64869068e-101 -7.73823088e-048 -1.56904114e-064] energy per atom = -2.907548885828441 =============================================== 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.