element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', '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: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:36:57 -249.801734 5.2232 BFGS: 1 15:36:57 -252.329017 2.6130 BFGS: 2 15:36:57 -253.801601 0.9030 BFGS: 3 15:36:58 -254.046099 0.7261 BFGS: 4 15:36:58 -254.344223 0.8386 BFGS: 5 15:36:58 -254.666834 0.7067 BFGS: 6 15:36:58 -254.803436 0.3400 BFGS: 7 15:36:58 -254.872987 0.3146 BFGS: 8 15:36:59 -254.924197 0.4032 BFGS: 9 15:36:59 -254.962163 0.3064 BFGS: 10 15:36:59 -254.981160 0.2519 BFGS: 11 15:36:59 -254.988110 0.2157 BFGS: 12 15:36:59 -254.995332 0.1858 BFGS: 13 15:36:59 -255.007065 0.1486 BFGS: 14 15:37:00 -255.018198 0.1258 BFGS: 15 15:37:00 -255.029712 0.1149 BFGS: 16 15:37:00 -255.041923 0.1316 BFGS: 17 15:37:00 -255.053841 0.1396 BFGS: 18 15:37:00 -255.061154 0.0848 BFGS: 19 15:37:00 -255.063740 0.0567 BFGS: 20 15:37:01 -255.064468 0.0320 BFGS: 21 15:37:01 -255.064888 0.0231 BFGS: 22 15:37:01 -255.065307 0.0280 BFGS: 23 15:37:01 -255.065631 0.0271 BFGS: 24 15:37:01 -255.065824 0.0187 BFGS: 25 15:37:01 -255.065916 0.0102 BFGS: 26 15:37:02 -255.065965 0.0106 BFGS: 27 15:37:02 -255.065998 0.0108 BFGS: 28 15:37:02 -255.066027 0.0079 BFGS: 29 15:37:02 -255.066053 0.0070 BFGS: 30 15:37:02 -255.066072 0.0069 BFGS: 31 15:37:02 -255.066084 0.0071 BFGS: 32 15:37:02 -255.066090 0.0072 BFGS: 33 15:37:03 -255.066096 0.0071 BFGS: 34 15:37:03 -255.066101 0.0067 BFGS: 35 15:37:03 -255.066109 0.0061 BFGS: 36 15:37:03 -255.066117 0.0054 BFGS: 37 15:37:03 -255.066128 0.0047 BFGS: 38 15:37:03 -255.066146 0.0056 BFGS: 39 15:37:03 -255.066177 0.0100 BFGS: 40 15:37:03 -255.066225 0.0127 BFGS: 41 15:37:03 -255.066273 0.0102 BFGS: 42 15:37:04 -255.066297 0.0042 BFGS: 43 15:37:04 -255.066302 0.0016 BFGS: 44 15:37:04 -255.066303 0.0013 BFGS: 45 15:37:04 -255.066303 0.0008 BFGS: 46 15:37:04 -255.066304 0.0008 BFGS: 47 15:37:04 -255.066304 0.0006 BFGS: 48 15:37:04 -255.066304 0.0003 BFGS: 49 15:37:04 -255.066304 0.0001 BFGS: 50 15:37:04 -255.066304 0.0001 BFGS: 51 15:37:04 -255.066304 0.0000 BFGS: 52 15:37:04 -255.066304 0.0000 BFGS: 53 15:37:04 -255.066304 0.0000 BFGS: 54 15:37:04 -255.066304 0.0000 BFGS: 55 15:37:04 -255.066304 0.0000 BFGS: 56 15:37:04 -255.066304 0.0000 BFGS: 57 15:37:04 -255.066304 0.0000 BFGS: 58 15:37:04 -255.066304 0.0000 BFGS: 59 15:37:04 -255.066304 0.0000 BFGS: 60 15:37:04 -255.066304 0.0000 BFGS: 61 15:37:04 -255.066304 0.0000 BFGS: 62 15:37:04 -255.066304 0.0000 BFGS: 63 15:37:05 -255.066304 0.0000 BFGS: 64 15:37:05 -255.066304 0.0000 Minimization converged after 64 steps. Maximum force component: 7.07679644312148e-09 eV/Angstrom Maximum stress component: 2.2534291651928206e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 4.28054532e-01] [6.66666663e-01 3.33333337e-01 5.71945468e-01] [3.33333330e-01 6.66666670e-01 5.70876509e-01] [6.66666663e-01 3.33333337e-01 4.29123491e-01] [1.32584162e-01 8.67415838e-01 4.99790825e-01] [1.32584162e-01 2.65168333e-01 4.99790825e-01] [7.34831667e-01 8.67415838e-01 4.99790825e-01] [8.67415832e-01 1.32584168e-01 5.00209175e-01] [2.65168326e-01 1.32584168e-01 5.00209175e-01] [8.67415832e-01 7.34831674e-01 5.00209175e-01] [2.09334074e-01 7.90665926e-01 6.18300639e-01] [2.09334074e-01 4.18668158e-01 6.18300639e-01] [5.81331842e-01 7.90665926e-01 6.18300639e-01] [7.90665919e-01 2.09334081e-01 3.81699361e-01] [4.18668151e-01 2.09334081e-01 3.81699361e-01] [7.90665919e-01 5.81331849e-01 3.81699361e-01] [2.09083587e-01 7.90916413e-01 3.80937412e-01] [2.09083587e-01 4.18167184e-01 3.80937412e-01] [5.81832816e-01 7.90916413e-01 3.80937412e-01] [7.90916406e-01 2.09083594e-01 6.19062588e-01] [4.18167177e-01 2.09083594e-01 6.19062588e-01] [7.90916406e-01 5.81832823e-01 6.19062588e-01] [6.19721240e-01 6.90333692e-04 3.01899527e-01] [9.99309666e-01 6.19030917e-01 3.01899527e-01] [3.80969083e-01 3.80278760e-01 3.01899527e-01] [6.90327025e-04 6.19721247e-01 6.98100473e-01] [6.19030910e-01 9.99309673e-01 6.98100473e-01] [3.80278753e-01 3.80969090e-01 6.98100473e-01] [3.80278753e-01 9.99309673e-01 6.98100473e-01] [6.90327025e-04 3.80969090e-01 6.98100473e-01] [6.19030910e-01 6.19721247e-01 6.98100473e-01] [9.99309666e-01 3.80278760e-01 3.01899527e-01] [3.80969083e-01 6.90333692e-04 3.01899527e-01] [6.19721240e-01 6.19030917e-01 3.01899527e-01] [7.55818057e-01 7.52239334e-01 1.82018630e-01] [2.47760666e-01 3.57873300e-03 1.82018630e-01] [9.96421267e-01 2.44181943e-01 1.82018630e-01] [7.52239327e-01 7.55818063e-01 8.17981370e-01] [3.57872634e-03 2.47760673e-01 8.17981370e-01] [2.44181937e-01 9.96421274e-01 8.17981370e-01] [2.44181937e-01 2.47760673e-01 8.17981370e-01] [7.52239327e-01 9.96421274e-01 8.17981370e-01] [3.57872634e-03 7.55818063e-01 8.17981370e-01] [2.47760666e-01 2.44181943e-01 1.82018630e-01] [9.96421267e-01 7.52239334e-01 1.82018630e-01] [7.55818057e-01 3.57873300e-03 1.82018630e-01] [5.82497674e-01 9.15007575e-01 6.09623533e-02] [8.49924247e-02 6.67490109e-01 6.09623533e-02] [3.32509891e-01 4.17502326e-01 6.09623533e-02] [9.15007569e-01 5.82497680e-01 9.39037647e-01] [6.67490102e-01 8.49924314e-02 9.39037647e-01] [4.17502320e-01 3.32509898e-01 9.39037647e-01] [4.17502320e-01 8.49924314e-02 9.39037647e-01] [9.15007569e-01 3.32509898e-01 9.39037647e-01] [6.67490102e-01 5.82497680e-01 9.39037647e-01] [8.49924247e-02 4.17502326e-01 6.09623533e-02] [3.32509891e-01 9.15007575e-01 6.09623533e-02] [5.82497674e-01 6.67490109e-01 6.09623533e-02]] cellpar = Cell([[10.093673656519728, 7.253469652690377e-18, 3.7229603181291803e-37], [-5.046836828259864, 8.741377804055837, 9.04260883467072e-37], [-1.0335512812818483e-35, -1.1216971524806937e-35, 16.25522651245127]]) forces = [[-3.31771022e-31 -1.14928853e-30 -7.07679644e-09] [-6.63542045e-31 -1.14928853e-30 7.07679644e-09] [ 4.14713778e-31 -1.43661067e-31 5.81925948e-09] [ 3.70004262e-45 4.01559879e-45 -5.81925948e-09] [-1.15229891e-09 6.65280085e-10 -1.62364527e-09] [-1.18576250e-25 -1.33056017e-09 -1.62364527e-09] [ 1.15229891e-09 6.65280085e-10 -1.62364527e-09] [ 1.15229891e-09 -6.65280085e-10 1.62364527e-09] [-1.15229891e-09 -6.65280085e-10 1.62364527e-09] [-1.18814244e-26 1.33056017e-09 1.62364527e-09] [ 9.48250412e-10 -5.47472631e-10 7.21390372e-10] [ 8.03978104e-27 1.09494526e-09 7.21390372e-10] [-9.48250412e-10 -5.47472631e-10 7.21390372e-10] [-9.48250412e-10 5.47472631e-10 -7.21390372e-10] [ 9.48250412e-10 5.47472631e-10 -7.21390372e-10] [-8.03978104e-27 -1.09494526e-09 -7.21390372e-10] [ 1.19753281e-09 -6.91395887e-10 2.92303720e-09] [ 1.53644152e-25 1.38279177e-09 2.92303720e-09] [-1.19753281e-09 -6.91395887e-10 2.92303720e-09] [-1.19753281e-09 6.91395887e-10 -2.92303720e-09] [ 1.19753281e-09 6.91395887e-10 -2.92303720e-09] [-2.31864778e-26 -1.38279177e-09 -2.92303720e-09] [-1.09691344e-09 1.27508014e-09 3.68328957e-10] [-5.55795074e-10 -1.58749497e-09 3.68328957e-10] [ 1.65270851e-09 3.12414834e-10 3.68328957e-10] [ 1.65270851e-09 -3.12414834e-10 -3.68328957e-10] [-1.09691344e-09 -1.27508014e-09 -3.68328957e-10] [-5.55795074e-10 1.58749497e-09 -3.68328957e-10] [ 1.09691344e-09 -1.27508014e-09 -3.68328957e-10] [ 5.55795074e-10 1.58749497e-09 -3.68328957e-10] [-1.65270851e-09 -3.12414834e-10 -3.68328957e-10] [-1.65270851e-09 3.12414834e-10 3.68328957e-10] [ 1.09691344e-09 1.27508014e-09 3.68328957e-10] [ 5.55795074e-10 -1.58749497e-09 3.68328957e-10] [-9.94104908e-10 6.80010661e-10 -1.14832509e-09] [-9.18540533e-11 -1.20092543e-09 -1.14832509e-09] [ 1.08595896e-09 5.20914774e-10 -1.14832509e-09] [ 1.08595896e-09 -5.20914774e-10 1.14832509e-09] [-9.94104908e-10 -6.80010661e-10 1.14832509e-09] [-9.18540533e-11 1.20092543e-09 1.14832509e-09] [ 9.94104908e-10 -6.80010661e-10 1.14832509e-09] [ 9.18540533e-11 1.20092543e-09 1.14832509e-09] [-1.08595896e-09 -5.20914774e-10 1.14832509e-09] [-1.08595896e-09 5.20914774e-10 -1.14832509e-09] [ 9.94104908e-10 6.80010661e-10 -1.14832509e-09] [ 9.18540533e-11 -1.20092543e-09 -1.14832509e-09] [-2.31608287e-10 6.71133587e-10 -3.00976702e-10] [-4.65414592e-10 -5.36145454e-10 -3.00976702e-10] [ 6.97022879e-10 -1.34988134e-10 -3.00976702e-10] [ 6.97022879e-10 1.34988134e-10 3.00976702e-10] [-2.31608287e-10 -6.71133587e-10 3.00976702e-10] [-4.65414592e-10 5.36145454e-10 3.00976702e-10] [ 2.31608287e-10 -6.71133587e-10 3.00976702e-10] [ 4.65414592e-10 5.36145454e-10 3.00976702e-10] [-6.97022879e-10 1.34988134e-10 3.00976702e-10] [-6.97022879e-10 -1.34988134e-10 -3.00976702e-10] [ 2.31608287e-10 6.71133587e-10 -3.00976702e-10] [ 4.65414592e-10 -5.36145454e-10 -3.00976702e-10]] stress = [ 2.25342917e-11 2.25342917e-11 -1.30212980e-11 -9.87619457e-47 -2.53532510e-47 -2.15952376e-27] energy per atom = -4.39769489412575 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0