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 16:51:45 -1.251666 5.7980 BFGS: 1 16:51:45 -5.533849 13.7236 BFGS: 2 16:51:45 -10.823475 7.8117 BFGS: 3 16:51:45 -11.851499 4.8968 BFGS: 4 16:51:45 -12.266607 7.3875 BFGS: 5 16:51:45 -12.885362 9.9623 BFGS: 6 16:51:45 -13.677376 12.4673 BFGS: 7 16:51:45 -14.618083 14.8395 BFGS: 8 16:51:45 -15.686702 17.0435 BFGS: 9 16:51:45 -16.864830 19.0565 BFGS: 10 16:51:45 -18.135312 20.8620 BFGS: 11 16:51:45 -19.455527 22.4424 BFGS: 12 16:51:45 -20.788990 23.6552 BFGS: 13 16:51:45 -22.209805 24.8184 BFGS: 14 16:51:45 -23.652657 26.1511 BFGS: 15 16:51:45 -25.132564 26.6583 BFGS: 16 16:51:45 -26.567696 27.1271 BFGS: 17 16:51:45 -28.032249 27.1346 BFGS: 18 16:51:45 -29.465328 27.0461 BFGS: 19 16:51:45 -30.865053 26.7784 BFGS: 20 16:51:45 -32.227274 26.3244 BFGS: 21 16:51:45 -33.548229 25.6857 BFGS: 22 16:51:45 -34.823016 24.8658 BFGS: 23 16:51:45 -36.045644 23.8695 BFGS: 24 16:51:45 -37.209423 22.7034 BFGS: 25 16:51:45 -38.307346 21.3754 BFGS: 26 16:51:45 -39.332413 19.8952 BFGS: 27 16:51:45 -40.277878 18.2743 BFGS: 28 16:51:45 -41.137476 16.5260 BFGS: 29 16:51:45 -41.905629 14.6657 BFGS: 30 16:51:45 -42.577673 12.7112 BFGS: 31 16:51:45 -43.150125 10.6832 BFGS: 32 16:51:45 -43.621063 8.6063 BFGS: 33 16:51:45 -43.990686 6.5106 BFGS: 34 16:51:45 -44.262234 4.4351 BFGS: 35 16:51:45 -44.443629 2.4347 BFGS: 36 16:51:45 -44.553187 0.9591 BFGS: 37 16:51:45 -44.638112 0.7741 BFGS: 38 16:51:45 -44.709509 0.9303 BFGS: 39 16:51:45 -44.768844 1.0819 BFGS: 40 16:51:45 -44.818236 1.2174 BFGS: 41 16:51:45 -44.862526 1.3376 BFGS: 42 16:51:45 -44.904025 1.4429 BFGS: 43 16:51:45 -44.943984 1.5336 BFGS: 44 16:51:45 -44.983882 1.5678 BFGS: 45 16:51:45 -45.023771 1.5931 BFGS: 46 16:51:45 -45.063391 1.6151 BFGS: 47 16:51:45 -45.102662 1.6337 BFGS: 48 16:51:45 -45.141557 1.6488 BFGS: 49 16:51:45 -45.180093 1.6606 BFGS: 50 16:51:45 -45.218317 1.6689 BFGS: 51 16:51:45 -45.256299 1.6738 BFGS: 52 16:51:45 -45.294117 1.6755 BFGS: 53 16:51:45 -45.331857 1.6740 BFGS: 54 16:51:45 -45.369601 1.6693 BFGS: 55 16:51:45 -45.407428 1.6616 BFGS: 56 16:51:45 -45.445412 1.6509 BFGS: 57 16:51:45 -45.483615 1.6374 BFGS: 58 16:51:45 -45.522096 1.6212 BFGS: 59 16:51:45 -45.560899 1.6024 BFGS: 60 16:51:45 -45.600064 1.5810 BFGS: 61 16:51:45 -45.639616 1.5572 BFGS: 62 16:51:45 -45.679574 1.5312 BFGS: 63 16:51:45 -45.719945 1.5031 BFGS: 64 16:51:45 -45.760729 1.4962 BFGS: 65 16:51:45 -45.801914 1.5267 BFGS: 66 16:51:45 -45.843479 1.5522 BFGS: 67 16:51:45 -45.885392 1.5727 BFGS: 68 16:51:45 -45.927614 1.5882 BFGS: 69 16:51:45 -45.970095 1.5985 BFGS: 70 16:51:45 -46.012775 1.6038 BFGS: 71 16:51:45 -46.055585 1.6039 BFGS: 72 16:51:45 -46.098446 1.5989 BFGS: 73 16:51:45 -46.141273 1.5890 BFGS: 74 16:51:45 -46.183971 1.5741 BFGS: 75 16:51:45 -46.226438 1.5544 BFGS: 76 16:51:45 -46.268566 1.5300 BFGS: 77 16:51:45 -46.310192 1.4613 BFGS: 78 16:51:45 -46.348065 1.1846 BFGS: 79 16:51:45 -46.378609 0.9731 BFGS: 80 16:51:45 -46.404269 0.8061 BFGS: 81 16:51:45 -46.426317 0.6710 BFGS: 82 16:51:45 -46.445468 0.5595 BFGS: 83 16:51:45 -46.462135 0.4657 BFGS: 84 16:51:45 -46.476551 0.3849 BFGS: 85 16:51:45 -46.488837 0.3135 BFGS: 86 16:51:45 -46.499032 0.2480 BFGS: 87 16:51:45 -46.507112 0.1849 BFGS: 88 16:51:45 -46.513004 0.1445 BFGS: 89 16:51:45 -46.516584 0.1536 BFGS: 90 16:51:45 -46.517896 0.1184 BFGS: 91 16:51:46 -46.520183 0.0435 BFGS: 92 16:51:46 -46.520583 0.0503 BFGS: 93 16:51:46 -46.520669 0.0520 BFGS: 94 16:51:46 -46.520710 0.0413 BFGS: 95 16:51:46 -46.520761 0.0156 BFGS: 96 16:51:46 -46.520778 0.0116 BFGS: 97 16:51:46 -46.520782 0.0063 BFGS: 98 16:51:46 -46.520782 0.0027 BFGS: 99 16:51:46 -46.520782 0.0005 BFGS: 100 16:51:46 -46.520782 0.0001 BFGS: 101 16:51:46 -46.520782 0.0000 BFGS: 102 16:51:46 -46.520782 0.0000 BFGS: 103 16:51:46 -46.520782 0.0000 BFGS: 104 16:51:46 -46.520782 0.0000 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. Successfully added property instance for parameter set 0