element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 17:10:22 -64.025049 28.158245 BFGS: 1 17:10:22 -75.778585 17.764449 BFGS: 2 17:10:22 -78.460662 15.394912 BFGS: 3 17:10:22 -80.548950 13.676821 BFGS: 4 17:10:22 -82.125655 11.477175 BFGS: 5 17:10:22 -83.389116 9.621408 BFGS: 6 17:10:22 -84.493568 8.830269 BFGS: 7 17:10:22 -85.449649 7.825026 BFGS: 8 17:10:22 -86.201562 6.852086 BFGS: 9 17:10:22 -86.794720 5.873432 BFGS: 10 17:10:22 -87.268887 4.917249 BFGS: 11 17:10:22 -87.652264 3.973672 BFGS: 12 17:10:22 -87.965477 3.214556 BFGS: 13 17:10:22 -88.221665 2.121800 BFGS: 14 17:10:22 -88.427287 1.743496 BFGS: 15 17:10:22 -88.626324 1.372307 BFGS: 16 17:10:22 -88.807224 1.221386 BFGS: 17 17:10:22 -88.970807 1.273099 BFGS: 18 17:10:22 -89.123172 1.261113 BFGS: 19 17:10:22 -89.264955 1.214394 BFGS: 20 17:10:23 -89.393570 1.156761 BFGS: 21 17:10:23 -89.509703 1.089023 BFGS: 22 17:10:23 -89.613923 1.014365 BFGS: 23 17:10:23 -89.706608 0.936628 BFGS: 24 17:10:23 -89.788167 0.858613 BFGS: 25 17:10:23 -89.859112 0.782238 BFGS: 26 17:10:23 -89.920057 0.708716 BFGS: 27 17:10:23 -89.971713 0.638691 BFGS: 28 17:10:23 -90.014881 0.572314 BFGS: 29 17:10:23 -90.050450 0.509263 BFGS: 30 17:10:23 -90.079410 0.448708 BFGS: 31 17:10:23 -90.102886 0.389222 BFGS: 32 17:10:23 -90.122182 0.405864 BFGS: 33 17:10:23 -90.138851 0.433602 BFGS: 34 17:10:23 -90.154747 0.445905 BFGS: 35 17:10:23 -90.172026 0.433504 BFGS: 36 17:10:23 -90.193294 0.376951 BFGS: 37 17:10:24 -90.217658 0.246650 BFGS: 38 17:10:24 -90.234612 0.296364 BFGS: 39 17:10:24 -90.244797 0.282142 BFGS: 40 17:10:24 -90.249186 0.229626 BFGS: 41 17:10:24 -90.253783 0.168890 BFGS: 42 17:10:24 -90.240084 1.235512 BFGS: 43 17:10:24 -90.258646 0.113575 BFGS: 44 17:10:24 -90.259961 0.098335 BFGS: 45 17:10:24 -90.262004 0.091258 BFGS: 46 17:10:24 -90.262685 0.091233 BFGS: 47 17:10:24 -90.264243 0.071686 BFGS: 48 17:10:24 -90.264763 0.056647 BFGS: 49 17:10:24 -90.265170 0.048397 BFGS: 50 17:10:24 -90.265612 0.049562 BFGS: 51 17:10:24 -90.266373 0.055083 BFGS: 52 17:10:24 -90.267355 0.079701 BFGS: 53 17:10:24 -90.268558 0.105164 BFGS: 54 17:10:25 -90.269865 0.105421 BFGS: 55 17:10:25 -90.271104 0.080086 BFGS: 56 17:10:25 -90.271881 0.054036 BFGS: 57 17:10:25 -90.272159 0.048194 BFGS: 58 17:10:25 -90.272236 0.040250 BFGS: 59 17:10:25 -90.272273 0.033704 BFGS: 60 17:10:25 -90.272307 0.029373 BFGS: 61 17:10:25 -90.272343 0.029322 BFGS: 62 17:10:25 -90.272388 0.036182 BFGS: 63 17:10:25 -90.272453 0.040738 BFGS: 64 17:10:25 -90.272534 0.034181 BFGS: 65 17:10:25 -90.272600 0.016431 BFGS: 66 17:10:25 -90.272626 0.007501 BFGS: 67 17:10:25 -90.272632 0.004396 BFGS: 68 17:10:25 -90.272633 0.003814 BFGS: 69 17:10:25 -90.272633 0.003719 BFGS: 70 17:10:25 -90.272634 0.003775 BFGS: 71 17:10:25 -90.272635 0.003831 BFGS: 72 17:10:25 -90.272637 0.004146 BFGS: 73 17:10:26 -90.272642 0.005083 BFGS: 74 17:10:26 -90.272650 0.006196 BFGS: 75 17:10:26 -90.272659 0.005607 BFGS: 76 17:10:26 -90.272664 0.002554 BFGS: 77 17:10:26 -90.272664 0.000527 BFGS: 78 17:10:26 -90.272665 0.000178 BFGS: 79 17:10:26 -90.272665 0.000077 BFGS: 80 17:10:26 -90.272665 0.000015 BFGS: 81 17:10:26 -90.272665 0.000001 BFGS: 82 17:10:26 -90.272665 0.000000 BFGS: 83 17:10:26 -90.272665 0.000000 BFGS: 84 17:10:26 -90.272665 0.000000 BFGS: 85 17:10:26 -90.272665 0.000000 Minimization converged after 85 steps. Maximum force component: 2.208203425668743e-09 eV/Angstrom Maximum stress component: 5.013323998971581e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.80449043 0.25 0.08474385] [0.69550957 0.75 0.58474385] [0.19550957 0.75 0.91525615] [0.30449043 0.25 0.41525615] [0.1917366 0.25 0.6938833 ] [0.3082634 0.75 0.1938833 ] [0.8082634 0.75 0.3061167 ] [0.6917366 0.25 0.8061167 ] [0.52307046 0.25 0.91014115] [0.97692954 0.75 0.41014115] [0.47692954 0.75 0.08985885] [0.02307046 0.25 0.58985885] [0.46269004 0.25 0.55894923] [0.03730996 0.75 0.05894923] [0.53730996 0.75 0.44105077] [0.96269004 0.25 0.94105077]] cellpar = Cell([[9.793221672405487, 6.55694157943054e-36, 0.0], [3.7579934966542606e-36, 2.772915872114533, 0.0], [0.0, 0.0, 4.453022351827835]]) forces = [[ 5.94112389e-10 3.81643349e-46 -1.66125624e-09] [-5.94112389e-10 -3.97781278e-46 -1.66125624e-09] [-5.94112389e-10 -3.81643349e-46 1.66125624e-09] [ 5.94112389e-10 3.97781278e-46 1.66125624e-09] [ 6.17602962e-10 3.41788270e-32 -6.09746611e-10] [-6.17602962e-10 -5.12682404e-32 -6.09746611e-10] [-6.17602962e-10 -5.12682404e-32 6.09746611e-10] [ 6.17602962e-10 6.83576539e-32 6.09746611e-10] [-1.84875903e-09 -1.21270722e-45 2.20820343e-09] [ 1.84875903e-09 8.54470674e-33 2.20820343e-09] [ 1.84875903e-09 1.23781585e-45 -2.20820343e-09] [-1.84875903e-09 -8.54470674e-33 -2.20820343e-09] [-3.22050719e-10 1.70894135e-32 -1.34842215e-09] [ 3.22050719e-10 -1.70894135e-32 -1.34842215e-09] [ 3.22050719e-10 2.15625442e-46 1.34842215e-09] [-3.22050719e-10 8.54470674e-33 1.34842215e-09]] stress = [ 3.99478936e-11 3.61047642e-11 -5.01332400e-11 0.00000000e+00 0.00000000e+00 -5.02164828e-47] energy per atom = -5.642041534721292 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0