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 15:43:05 -249.801734 5.223200 BFGS: 1 15:43:06 -252.329017 2.612964 BFGS: 2 15:43:06 -253.801601 0.902989 BFGS: 3 15:43:07 -254.046099 0.726131 BFGS: 4 15:43:07 -254.344223 0.838595 BFGS: 5 15:43:08 -254.666834 0.706678 BFGS: 6 15:43:09 -254.803436 0.339991 BFGS: 7 15:43:09 -254.872987 0.314571 BFGS: 8 15:43:10 -254.924197 0.403193 BFGS: 9 15:43:10 -254.962163 0.306430 BFGS: 10 15:43:11 -254.981160 0.251934 BFGS: 11 15:43:11 -254.988110 0.215695 BFGS: 12 15:43:12 -254.995332 0.185848 BFGS: 13 15:43:13 -255.007065 0.148620 BFGS: 14 15:43:13 -255.018198 0.125800 BFGS: 15 15:43:14 -255.029712 0.114917 BFGS: 16 15:43:14 -255.041923 0.131580 BFGS: 17 15:43:15 -255.053841 0.139598 BFGS: 18 15:43:16 -255.061154 0.084801 BFGS: 19 15:43:16 -255.063740 0.056743 BFGS: 20 15:43:17 -255.064468 0.031993 BFGS: 21 15:43:18 -255.064888 0.023062 BFGS: 22 15:43:19 -255.065307 0.028032 BFGS: 23 15:43:19 -255.065631 0.027145 BFGS: 24 15:43:20 -255.065824 0.018672 BFGS: 25 15:43:21 -255.065916 0.010178 BFGS: 26 15:43:21 -255.065965 0.010564 BFGS: 27 15:43:22 -255.065998 0.010792 BFGS: 28 15:43:23 -255.066027 0.007940 BFGS: 29 15:43:24 -255.066053 0.006992 BFGS: 30 15:43:24 -255.066072 0.006902 BFGS: 31 15:43:25 -255.066084 0.007076 BFGS: 32 15:43:26 -255.066090 0.007173 BFGS: 33 15:43:26 -255.066096 0.007065 BFGS: 34 15:43:27 -255.066101 0.006708 BFGS: 35 15:43:28 -255.066109 0.006112 BFGS: 36 15:43:28 -255.066117 0.005394 BFGS: 37 15:43:29 -255.066128 0.004654 BFGS: 38 15:43:30 -255.066146 0.005583 BFGS: 39 15:43:30 -255.066177 0.010036 BFGS: 40 15:43:31 -255.066225 0.012719 BFGS: 41 15:43:32 -255.066273 0.010196 BFGS: 42 15:43:32 -255.066297 0.004188 BFGS: 43 15:43:33 -255.066302 0.001632 BFGS: 44 15:43:34 -255.066303 0.001289 BFGS: 45 15:43:34 -255.066303 0.000806 BFGS: 46 15:43:35 -255.066304 0.000775 BFGS: 47 15:43:35 -255.066304 0.000567 BFGS: 48 15:43:35 -255.066304 0.000263 BFGS: 49 15:43:36 -255.066304 0.000105 BFGS: 50 15:43:36 -255.066304 0.000067 BFGS: 51 15:43:36 -255.066304 0.000032 BFGS: 52 15:43:37 -255.066304 0.000017 BFGS: 53 15:43:37 -255.066304 0.000009 BFGS: 54 15:43:37 -255.066304 0.000007 BFGS: 55 15:43:38 -255.066304 0.000003 BFGS: 56 15:43:38 -255.066304 0.000001 BFGS: 57 15:43:39 -255.066304 0.000001 BFGS: 58 15:43:39 -255.066304 0.000001 BFGS: 59 15:43:39 -255.066304 0.000000 BFGS: 60 15:43:40 -255.066304 0.000000 BFGS: 61 15:43:40 -255.066304 0.000000 BFGS: 62 15:43:40 -255.066304 0.000000 BFGS: 63 15:43:41 -255.066304 0.000000 BFGS: 64 15:43:41 -255.066304 0.000000 Minimization converged after 64 steps. Maximum force component: 7.076817875630027e-09 eV/Angstrom Maximum stress component: 2.253422206178248e-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([[10.09367365651972, 4.60508277540054e-18, 1.7609220293279285e-38], [-5.04683682825986, 8.741377804055846, -8.74069873580131e-38], [-5.251083995658112e-36, -8.070355929873457e-36, 16.25522651245127]]) forces = [[-1.65885511e-30 1.72393280e-30 -7.07681788e-09] [ 2.65416818e-30 -2.29857707e-30 7.07681788e-09] [-1.13268701e-30 -2.87322134e-31 5.81932123e-09] [ 6.63542045e-31 -1.14928853e-30 -5.81932123e-09] [-1.15231477e-09 6.65289245e-10 -1.62357084e-09] [-1.52441617e-25 -1.33057849e-09 -1.62357084e-09] [ 1.15231477e-09 6.65289245e-10 -1.62357084e-09] [ 1.15231477e-09 -6.65289245e-10 1.62357084e-09] [-1.15231477e-09 -6.65289245e-10 1.62357084e-09] [ 1.25381520e-25 1.33057849e-09 1.62357084e-09] [ 9.48248567e-10 -5.47471565e-10 7.21340496e-10] [ 1.40370385e-26 1.09494313e-09 7.21340496e-10] [-9.48248567e-10 -5.47471565e-10 7.21340496e-10] [-9.48248567e-10 5.47471565e-10 -7.21340496e-10] [ 9.48248567e-10 5.47471565e-10 -7.21340496e-10] [-1.40370385e-26 -1.09494313e-09 -7.21340496e-10] [ 1.19753210e-09 -6.91395480e-10 2.92298355e-09] [ 2.19134959e-25 1.38279096e-09 2.92298355e-09] [-1.19753210e-09 -6.91395480e-10 2.92298355e-09] [-1.19753210e-09 6.91395480e-10 -2.92298355e-09] [ 1.19753210e-09 6.91395480e-10 -2.92298355e-09] [ 2.48575542e-25 -1.38279096e-09 -2.92298355e-09] [-1.09691781e-09 1.27505703e-09 3.68335523e-10] [-5.55772870e-10 -1.58748721e-09 3.68335523e-10] [ 1.65269068e-09 3.12430179e-10 3.68335523e-10] [ 1.65269068e-09 -3.12430179e-10 -3.68335523e-10] [-1.09691781e-09 -1.27505703e-09 -3.68335523e-10] [-5.55772870e-10 1.58748721e-09 -3.68335523e-10] [ 1.09691781e-09 -1.27505703e-09 -3.68335523e-10] [ 5.55772870e-10 1.58748721e-09 -3.68335523e-10] [-1.65269068e-09 -3.12430179e-10 -3.68335523e-10] [-1.65269068e-09 3.12430179e-10 3.68335523e-10] [ 1.09691781e-09 1.27505703e-09 3.68335523e-10] [ 5.55772870e-10 -1.58748721e-09 3.68335523e-10] [-9.94065572e-10 6.79997627e-10 -1.14830875e-09] [-9.18624339e-11 -1.20088485e-09 -1.14830875e-09] [ 1.08592801e-09 5.20887225e-10 -1.14830875e-09] [ 1.08592801e-09 -5.20887225e-10 1.14830875e-09] [-9.94065572e-10 -6.79997627e-10 1.14830875e-09] [-9.18624339e-11 1.20088485e-09 1.14830875e-09] [ 9.94065572e-10 -6.79997627e-10 1.14830875e-09] [ 9.18624339e-11 1.20088485e-09 1.14830875e-09] [-1.08592801e-09 -5.20887225e-10 1.14830875e-09] [-1.08592801e-09 5.20887225e-10 -1.14830875e-09] [ 9.94065572e-10 6.79997627e-10 -1.14830875e-09] [ 9.18624339e-11 -1.20088485e-09 -1.14830875e-09] [-2.31635930e-10 6.71147564e-10 -3.00998730e-10] [-4.65412875e-10 -5.36176382e-10 -3.00998730e-10] [ 6.97048805e-10 -1.34971182e-10 -3.00998730e-10] [ 6.97048805e-10 1.34971182e-10 3.00998730e-10] [-2.31635930e-10 -6.71147564e-10 3.00998730e-10] [-4.65412875e-10 5.36176382e-10 3.00998730e-10] [ 2.31635930e-10 -6.71147564e-10 3.00998730e-10] [ 4.65412875e-10 5.36176382e-10 3.00998730e-10] [-6.97048805e-10 1.34971182e-10 3.00998730e-10] [-6.97048805e-10 -1.34971182e-10 -3.00998730e-10] [ 2.31635930e-10 6.71147564e-10 -3.00998730e-10] [ 4.65412875e-10 -5.36176382e-10 -3.00998730e-10]] stress = [ 2.25342221e-11 2.25342221e-11 -1.30214952e-11 -3.76708750e-47 -9.58239261e-48 4.81580543e-27] energy per atom = -4.397694894125754 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0