element(s): ['C', 'V'] AFLOW prototype label: A5B6_hP33_151_3a2b_3c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1351', '2.8131098', '0.11116541', '0.77501288', '0.44685584', '0.44571789', '0.11161495', '0.77713511', '0.9137138', '0.25078305', '0.13563023', '0.55454199', '0.25150744', '0.42128881', '0.19917283', '0.25636245'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'V', 'V', 'V'] representative atom coordinates = [[0.11116541 0.88883459 0.33333333] [0.77501288 0.22498712 0.33333333] [0.44685584 0.55314416 0.33333333] [0.44571789 0.55428211 0.83333333] [0.11161495 0.88838505 0.83333333] [0.77713511 0.9137138 0.25078305] [0.13563023 0.55454199 0.25150744] [0.42128881 0.19917283 0.25636245]] spacegroup = 151 cell = [[5.1351, 0, 0], [-2.56755, 4.4471270509735, 0], [0, 0, 14.4456]] ========================================= Step Time Energy fmax BFGS: 0 16:54:28 -567.171404 126.9972 BFGS: 1 16:54:28 -646.723976 82.9738 BFGS: 2 16:54:28 -678.441271 66.9139 BFGS: 3 16:54:28 -698.837806 63.9733 BFGS: 4 16:54:29 -714.846197 60.1113 BFGS: 5 16:54:29 -728.089268 52.7278 BFGS: 6 16:54:29 -739.779891 49.5610 BFGS: 7 16:54:29 -749.620823 47.2097 BFGS: 8 16:54:29 -758.477325 43.1464 BFGS: 9 16:54:29 -765.854280 38.9770 BFGS: 10 16:54:29 -772.671576 37.5262 BFGS: 11 16:54:29 -778.806413 35.9432 BFGS: 12 16:54:29 -784.539631 32.9434 BFGS: 13 16:54:29 -789.718371 30.7777 BFGS: 14 16:54:29 -794.602046 29.4750 BFGS: 15 16:54:29 -799.104211 26.7952 BFGS: 16 16:54:29 -803.212236 26.5804 BFGS: 17 16:54:29 -807.113112 23.6750 BFGS: 18 16:54:29 -810.668251 22.1104 BFGS: 19 16:54:29 -813.948120 20.4299 BFGS: 20 16:54:29 -816.977877 18.8168 BFGS: 21 16:54:29 -819.759221 17.2544 BFGS: 22 16:54:29 -822.299316 15.7424 BFGS: 23 16:54:29 -824.611299 14.2768 BFGS: 24 16:54:29 -826.699785 12.8562 BFGS: 25 16:54:30 -828.572790 11.4804 BFGS: 26 16:54:30 -830.236690 10.1480 BFGS: 27 16:54:30 -831.697824 8.8578 BFGS: 28 16:54:30 -832.962415 7.6084 BFGS: 29 16:54:30 -834.036679 6.3981 BFGS: 30 16:54:30 -834.926039 5.2260 BFGS: 31 16:54:30 -835.636333 4.0898 BFGS: 32 16:54:31 -836.172705 2.9876 BFGS: 33 16:54:31 -836.540293 1.9159 BFGS: 34 16:54:31 -836.743661 0.8685 BFGS: 35 16:54:31 -836.790804 0.1339 BFGS: 36 16:54:31 -836.791026 0.0802 BFGS: 37 16:54:31 -836.791155 0.0200 BFGS: 38 16:54:32 -836.791182 0.0088 BFGS: 39 16:54:32 -836.791186 0.0083 BFGS: 40 16:54:33 -836.791188 0.0104 BFGS: 41 16:54:33 -836.791196 0.0127 BFGS: 42 16:54:33 -836.791206 0.0128 BFGS: 43 16:54:34 -836.791219 0.0097 BFGS: 44 16:54:34 -836.791225 0.0064 BFGS: 45 16:54:34 -836.791227 0.0026 BFGS: 46 16:54:34 -836.791228 0.0015 BFGS: 47 16:54:34 -836.791228 0.0006 BFGS: 48 16:54:35 -836.791228 0.0001 BFGS: 49 16:54:35 -836.791228 0.0000 BFGS: 50 16:54:35 -836.791228 0.0000 BFGS: 51 16:54:35 -836.791228 0.0000 BFGS: 52 16:54:35 -836.791228 0.0000 BFGS: 53 16:54:35 -836.791228 0.0000 BFGS: 54 16:54:36 -836.791228 0.0000 BFGS: 55 16:54:36 -836.791228 0.0000 BFGS: 56 16:54:36 -836.791228 0.0000 BFGS: 57 16:54:36 -836.791228 0.0000 BFGS: 58 16:54:36 -836.791228 0.0000 BFGS: 59 16:54:36 -836.791228 0.0000 BFGS: 60 16:54:36 -836.791228 0.0000 Minimization converged after 60 steps. Maximum force component: 6.520754733600942e-09 eV/Angstrom Maximum stress component: 1.4661357946640456e-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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.11154846 0.88845154 0.33333333] [0.11154846 0.22309693 0.66666666] [0.77690307 0.88845154 1. ] [0.78444271 0.21555729 0.33333333] [0.78444271 0.56888542 0.66666666] [0.43111458 0.21555729 1. ] [0.43526503 0.56473497 0.33333333] [0.43526503 0.87053007 0.66666666] [0.12946993 0.56473497 1. ] [0.44702146 0.55297854 0.83333333] [0.44702146 0.89404292 0.16666666] [0.10595708 0.55297854 0.5 ] [0.11070381 0.88929619 0.83333333] [0.11070381 0.22140762 0.16666666] [0.77859238 0.88929619 0.5 ] [0.77747746 0.87903907 0.24787947] [0.12096093 0.89843839 0.58121281] [0.10156161 0.22252254 0.91454614] [0.12096093 0.22252254 0.41878719] [0.10156161 0.87903907 0.08545385] [0.77747746 0.89843839 0.75212052] [0.09961239 0.55583236 0.24676939] [0.44416764 0.54378003 0.58010272] [0.45621997 0.90038761 0.91343605] [0.44416764 0.90038761 0.41989727] [0.45621997 0.55583236 0.08656394] [0.09961239 0.54378003 0.75323061] [0.45292268 0.23251383 0.25014457] [0.76748617 0.22040885 0.58347791] [0.77959115 0.54707732 0.91681124] [0.76748617 0.54707732 0.41652209] [0.77959115 0.23251383 0.08318875] [0.45292268 0.22040885 0.74985542]] cellpar = Cell([[5.374836129246377, -3.70501448966446e-18, 5.090430533147947e-37], [-2.6874180646231887, 4.654744629105779, -1.9446388073585818e-35], [1.431716956492084e-36, 9.822510223936337e-35, 15.199103395040124]]) forces = [[-2.69778267e-10 1.55756555e-10 6.19482221e-29] [-1.24450531e-26 -3.11513110e-10 3.19732759e-29] [ 2.69778267e-10 1.55756555e-10 6.39465518e-29] [-3.87741885e-09 2.23862881e-09 -1.59866380e-29] [-1.01290458e-25 -4.47725763e-09 1.84600741e-44] [ 3.87741885e-09 2.23862881e-09 -8.86281226e-45] [ 2.85699324e-09 -1.64948581e-09 1.59866380e-29] [ 3.60515810e-25 3.29897163e-09 -6.49457167e-30] [-2.85699324e-09 -1.64948581e-09 6.53037387e-45] [-2.22680654e-09 1.28564736e-09 -5.51171962e-45] [-2.04785990e-27 -2.57129472e-09 1.06016439e-44] [ 2.22680654e-09 1.28564736e-09 -5.08992429e-45] [ 1.07008115e-09 -6.17811639e-10 2.64863029e-45] [-1.92183094e-26 1.23562328e-09 -5.09456887e-45] [-1.07008115e-09 -6.17811639e-10 2.44593858e-45] [-3.12512740e-10 9.31398468e-10 -2.44185233e-10] [-6.50358365e-10 -7.36343206e-10 -2.44185233e-10] [ 9.62871104e-10 -1.95055262e-10 -2.44185233e-10] [-9.62871104e-10 -1.95055262e-10 2.44185233e-10] [ 3.12512740e-10 9.31398468e-10 2.44185233e-10] [ 6.50358365e-10 -7.36343206e-10 2.44185233e-10] [-1.76559507e-09 8.16051150e-11 -3.83251676e-09] [ 8.12125430e-10 -1.56985274e-09 -3.83251676e-09] [ 9.53469635e-10 1.48824762e-09 -3.83251676e-09] [-9.53469635e-10 1.48824762e-09 3.83251676e-09] [ 1.76559507e-09 8.16051150e-11 3.83251676e-09] [-8.12125430e-10 -1.56985274e-09 3.83251676e-09] [-2.18966680e-09 1.25403727e-09 6.52075473e-09] [ 8.80526772e-12 -2.52332571e-09 6.52075473e-09] [ 2.18086153e-09 1.26928844e-09 6.52075473e-09] [-2.18086153e-09 1.26928844e-09 -6.52075473e-09] [ 2.18966680e-09 1.25403727e-09 -6.52075473e-09] [-8.80526772e-12 -2.52332571e-09 -6.52075473e-09]] stress = [-1.46613579e-11 -1.46613579e-11 1.00065310e-11 1.18936548e-31 2.07840157e-47 9.25354270e-28] energy per atom = -25.357309927366124 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0