element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 16:02:48 -537.051309 1.002048 BFGS: 1 16:02:50 -537.560770 1.023618 BFGS: 2 16:02:51 -539.325630 1.123844 BFGS: 3 16:02:53 -540.985351 1.154090 BFGS: 4 16:02:55 -542.223140 1.036174 BFGS: 5 16:02:57 -543.693825 0.860136 BFGS: 6 16:02:58 -545.116372 0.948216 BFGS: 7 16:03:00 -546.584401 0.943678 BFGS: 8 16:03:01 -548.316825 0.748568 BFGS: 9 16:03:02 -549.598989 0.357120 BFGS: 10 16:03:04 -549.762099 0.126492 BFGS: 11 16:03:05 -549.784633 0.100126 BFGS: 12 16:03:07 -549.785279 0.099888 BFGS: 13 16:03:08 -549.789280 0.095110 BFGS: 14 16:03:09 -549.791607 0.090040 BFGS: 15 16:03:10 -549.794362 0.083130 BFGS: 16 16:03:12 -549.798300 0.074264 BFGS: 17 16:03:13 -549.805696 0.060072 BFGS: 18 16:03:15 -549.813736 0.055343 BFGS: 19 16:03:17 -549.822319 0.053805 BFGS: 20 16:03:17 -549.830829 0.047524 BFGS: 21 16:03:19 -549.838402 0.036971 BFGS: 22 16:03:20 -549.844045 0.022547 BFGS: 23 16:03:21 -549.846649 0.004187 BFGS: 24 16:03:22 -549.846705 0.001046 BFGS: 25 16:03:23 -549.846710 0.000357 BFGS: 26 16:03:23 -549.846711 0.000070 BFGS: 27 16:03:24 -549.846711 0.000016 BFGS: 28 16:03:25 -549.846711 0.000002 BFGS: 29 16:03:26 -549.846711 0.000000 BFGS: 30 16:03:27 -549.846711 0.000000 BFGS: 31 16:03:29 -549.846711 0.000000 Minimization converged after 31 steps. Maximum force component: 1.5061476587842523e-09 eV/Angstrom Maximum stress component: 5.088239540368292e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 9.43731013e-33 4.80224938e-33] [8.28149876e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.43962164e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [8.75316495e-01 8.75316495e-01 8.75316495e-01] [1.24683505e-01 6.24683505e-01 3.75316495e-01] [6.24683505e-01 3.75316495e-01 1.24683505e-01] [3.75316495e-01 1.24683505e-01 6.24683505e-01] [6.25316495e-01 1.25316495e-01 8.74683505e-01] [3.74683505e-01 3.74683505e-01 3.74683505e-01] [1.25316495e-01 8.74683505e-01 6.25316495e-01] [8.74683505e-01 6.25316495e-01 1.25316495e-01] [1.25316495e-01 6.25316495e-01 8.74683505e-01] [6.25316495e-01 8.74683505e-01 1.25316495e-01] [8.74683505e-01 1.25316495e-01 6.25316495e-01] [6.24683505e-01 1.24683505e-01 3.75316495e-01] [1.24683505e-01 3.75316495e-01 6.24683505e-01] [3.75316495e-01 6.24683505e-01 1.24683505e-01] [8.75316495e-01 3.75316495e-01 3.75316495e-01] [1.24683505e-01 1.24683505e-01 8.75316495e-01] [6.24683505e-01 8.75316495e-01 6.24683505e-01] [6.25316495e-01 6.25316495e-01 3.74683505e-01] [3.74683505e-01 8.74683505e-01 8.74683505e-01] [1.25316495e-01 3.74683505e-01 1.25316495e-01] [1.25316495e-01 1.25316495e-01 3.74683505e-01] [6.25316495e-01 3.74683505e-01 6.25316495e-01] [6.24683505e-01 6.24683505e-01 8.75316495e-01] [1.24683505e-01 8.75316495e-01 1.24683505e-01] [3.75316495e-01 8.75316495e-01 3.75316495e-01] [8.75316495e-01 1.24683505e-01 1.24683505e-01] [8.74683505e-01 3.74683505e-01 8.74683505e-01] [3.74683505e-01 6.25316495e-01 6.25316495e-01] [3.74683505e-01 1.25316495e-01 1.25316495e-01] [8.75316495e-01 6.24683505e-01 6.24683505e-01] [3.75316495e-01 3.75316495e-01 8.75316495e-01] [8.74683505e-01 8.74683505e-01 3.74683505e-01] [4.43453275e-01 4.43453275e-01 2.51947010e-01] [5.56546725e-01 5.65467252e-02 7.51947010e-01] [5.65467252e-02 9.43453275e-01 7.48052990e-01] [9.43453275e-01 5.56546725e-01 2.48052990e-01] [2.51947010e-01 4.43453275e-01 4.43453275e-01] [7.51947010e-01 5.56546725e-01 5.65467252e-02] [7.48052990e-01 5.65467252e-02 9.43453275e-01] [2.48052990e-01 9.43453275e-01 5.56546725e-01] [4.43453275e-01 2.51947010e-01 4.43453275e-01] [5.65467252e-02 7.51947010e-01 5.56546725e-01] [9.43453275e-01 7.48052990e-01 5.65467252e-02] [5.56546725e-01 2.48052990e-01 9.43453275e-01] [1.93453275e-01 6.93453275e-01 4.98052990e-01] [8.06546725e-01 8.06546725e-01 9.98052990e-01] [6.93453275e-01 3.06546725e-01 1.94700985e-03] [3.06546725e-01 1.93453275e-01 5.01947010e-01] [1.93453275e-01 5.01947010e-01 3.06546725e-01] [3.06546725e-01 1.94700985e-03 6.93453275e-01] [8.06546725e-01 9.98052990e-01 8.06546725e-01] [6.93453275e-01 4.98052990e-01 1.93453275e-01] [1.94700985e-03 6.93453275e-01 3.06546725e-01] [5.01947010e-01 3.06546725e-01 1.93453275e-01] [4.98052990e-01 1.93453275e-01 6.93453275e-01] [9.98052990e-01 8.06546725e-01 8.06546725e-01] [6.93453275e-01 1.93453275e-01 4.98052990e-01] [1.93453275e-01 3.06546725e-01 5.01947010e-01] [3.06546725e-01 6.93453275e-01 1.94700985e-03] [4.98052990e-01 6.93453275e-01 1.93453275e-01] [5.01947010e-01 1.93453275e-01 3.06546725e-01] [1.94700985e-03 3.06546725e-01 6.93453275e-01] [1.93453275e-01 4.98052990e-01 6.93453275e-01] [3.06546725e-01 5.01947010e-01 1.93453275e-01] [6.93453275e-01 1.94700985e-03 3.06546725e-01] [5.65467252e-02 5.56546725e-01 7.51947010e-01] [5.56546725e-01 9.43453275e-01 2.48052990e-01] [9.43453275e-01 5.65467252e-02 7.48052990e-01] [5.65467252e-02 7.48052990e-01 9.43453275e-01] [9.43453275e-01 2.48052990e-01 5.56546725e-01] [5.56546725e-01 7.51947010e-01 5.65467252e-02] [2.48052990e-01 5.56546725e-01 9.43453275e-01] [7.48052990e-01 9.43453275e-01 5.65467252e-02] [7.51947010e-01 5.65467252e-02 5.56546725e-01] [4.43453275e-01 9.43453275e-01 7.51947010e-01] [5.56546725e-01 5.56546725e-01 2.51947010e-01] [5.65467252e-02 4.43453275e-01 2.48052990e-01] [2.51947010e-01 9.43453275e-01 9.43453275e-01] [7.48052990e-01 5.56546725e-01 4.43453275e-01] [2.48052990e-01 4.43453275e-01 5.65467252e-02] [4.43453275e-01 7.51947010e-01 9.43453275e-01] [5.65467252e-02 2.51947010e-01 5.65467252e-02] [5.56546725e-01 7.48052990e-01 4.43453275e-01] [1.93453275e-01 1.93453275e-01 9.98052990e-01] [8.06546725e-01 3.06546725e-01 4.98052990e-01] [6.93453275e-01 8.06546725e-01 5.01947010e-01] [1.93453275e-01 1.94700985e-03 8.06546725e-01] [8.06546725e-01 4.98052990e-01 3.06546725e-01] [6.93453275e-01 9.98052990e-01 6.93453275e-01] [1.94700985e-03 1.93453275e-01 8.06546725e-01] [5.01947010e-01 8.06546725e-01 6.93453275e-01] [9.98052990e-01 3.06546725e-01 3.06546725e-01] [6.93453275e-01 6.93453275e-01 9.98052990e-01] [1.93453275e-01 8.06546725e-01 1.94700985e-03] [5.01947010e-01 6.93453275e-01 8.06546725e-01] [1.94700985e-03 8.06546725e-01 1.93453275e-01] [1.93453275e-01 9.98052990e-01 1.93453275e-01] [6.93453275e-01 5.01947010e-01 8.06546725e-01] [5.65467252e-02 5.65467252e-02 2.51947010e-01] [5.56546725e-01 4.43453275e-01 7.48052990e-01] [5.65467252e-02 2.48052990e-01 4.43453275e-01] [5.56546725e-01 2.51947010e-01 5.56546725e-01] [2.48052990e-01 5.65467252e-02 4.43453275e-01] [7.48052990e-01 4.43453275e-01 5.56546725e-01] [9.43453275e-01 4.43453275e-01 7.51947010e-01] [4.43453275e-01 5.56546725e-01 7.48052990e-01] [7.51947010e-01 4.43453275e-01 9.43453275e-01] [2.51947010e-01 5.56546725e-01 5.56546725e-01] [9.43453275e-01 2.51947010e-01 9.43453275e-01] [4.43453275e-01 7.48052990e-01 5.56546725e-01] [3.06546725e-01 8.06546725e-01 4.98052990e-01] [8.06546725e-01 1.93453275e-01 1.94700985e-03] [8.06546725e-01 1.94700985e-03 1.93453275e-01] [3.06546725e-01 9.98052990e-01 3.06546725e-01] [9.98052990e-01 1.93453275e-01 1.93453275e-01] [4.98052990e-01 8.06546725e-01 3.06546725e-01] [8.06546725e-01 6.93453275e-01 5.01947010e-01] [9.98052990e-01 6.93453275e-01 6.93453275e-01] [8.06546725e-01 5.01947010e-01 6.93453275e-01] [4.43453275e-01 5.65467252e-02 2.48052990e-01] [4.43453275e-01 2.48052990e-01 5.65467252e-02] [2.51947010e-01 5.65467252e-02 5.65467252e-02] [9.43453275e-01 9.43453275e-01 2.51947010e-01] [7.51947010e-01 9.43453275e-01 4.43453275e-01] [9.43453275e-01 7.51947010e-01 4.43453275e-01] [3.06546725e-01 3.06546725e-01 9.98052990e-01] [3.06546725e-01 4.98052990e-01 8.06546725e-01] [4.98052990e-01 3.06546725e-01 8.06546725e-01]] cellpar = Cell([[14.787423624925788, 2.1858923983748746e-32, -8.53866137938307e-33], [1.1970662789483706e-32, 14.787423624925788, -2.956235851618993e-18], [9.180322651273117e-33, -2.956235851618993e-18, 14.787423624925788]]) forces = [[ 1.06323623e-31 3.79727226e-32 3.03781781e-32] [ 1.51890890e-32 -5.31618117e-32 2.27836336e-32] [ 7.68947633e-32 7.59454452e-33 -3.03781781e-32] [-1.51890890e-32 -1.48093618e-31 -3.03781781e-32] [-7.59454452e-32 3.34159959e-31 -3.03781781e-32] [ 4.55672671e-32 1.61384071e-31 1.13918168e-31] [-1.51890890e-32 1.36701801e-31 6.07563562e-32] [ 1.13918168e-31 4.55672671e-32 1.21512712e-31] [-1.05024238e-09 -1.05024238e-09 -1.05024238e-09] [ 1.05024238e-09 1.05024238e-09 -1.05024238e-09] [ 1.05024238e-09 -1.05024238e-09 1.05024238e-09] [-1.05024238e-09 1.05024238e-09 1.05024238e-09] [-1.05024238e-09 -1.05024238e-09 1.05024238e-09] [ 1.05024238e-09 1.05024238e-09 1.05024238e-09] [-1.05024238e-09 1.05024238e-09 -1.05024238e-09] [ 1.05024238e-09 -1.05024238e-09 -1.05024238e-09] [-1.05024238e-09 -1.05024238e-09 1.05024238e-09] [-1.05024238e-09 1.05024238e-09 -1.05024238e-09] [ 1.05024238e-09 -1.05024238e-09 -1.05024238e-09] [ 1.05024238e-09 1.05024238e-09 -1.05024238e-09] [ 1.05024238e-09 -1.05024238e-09 1.05024238e-09] [-1.05024238e-09 1.05024238e-09 1.05024238e-09] [-1.05024238e-09 -1.05024238e-09 -1.05024238e-09] [ 1.05024238e-09 1.05024238e-09 -1.05024238e-09] [ 1.05024238e-09 -1.05024238e-09 1.05024238e-09] [-1.05024238e-09 -1.05024238e-09 1.05024238e-09] [ 1.05024238e-09 1.05024238e-09 1.05024238e-09] [-1.05024238e-09 1.05024238e-09 -1.05024238e-09] [-1.05024238e-09 -1.05024238e-09 1.05024238e-09] [-1.05024238e-09 1.05024238e-09 -1.05024238e-09] [ 1.05024238e-09 1.05024238e-09 -1.05024238e-09] [ 1.05024238e-09 -1.05024238e-09 1.05024238e-09] [-1.05024238e-09 -1.05024238e-09 -1.05024238e-09] [-1.05024238e-09 1.05024238e-09 1.05024238e-09] [ 1.05024238e-09 1.05024238e-09 1.05024238e-09] [ 1.05024238e-09 -1.05024238e-09 -1.05024238e-09] [ 1.05024238e-09 -1.05024238e-09 -1.05024238e-09] [-1.05024238e-09 1.05024238e-09 1.05024238e-09] [-1.05024238e-09 -1.05024238e-09 -1.05024238e-09] [ 1.05024238e-09 1.05024238e-09 1.05024238e-09] [-1.50614766e-09 -1.50614766e-09 9.07576421e-10] [ 1.50614766e-09 1.50614766e-09 9.07576421e-10] [ 1.50614766e-09 -1.50614766e-09 -9.07576421e-10] [-1.50614766e-09 1.50614766e-09 -9.07576421e-10] [ 9.07576421e-10 -1.50614766e-09 -1.50614766e-09] [ 9.07576421e-10 1.50614766e-09 1.50614766e-09] [-9.07576421e-10 1.50614766e-09 -1.50614766e-09] [-9.07576421e-10 -1.50614766e-09 1.50614766e-09] [-1.50614766e-09 9.07576421e-10 -1.50614766e-09] [ 1.50614766e-09 9.07576421e-10 1.50614766e-09] [-1.50614766e-09 -9.07576421e-10 1.50614766e-09] [ 1.50614766e-09 -9.07576421e-10 -1.50614766e-09] [-1.50614766e-09 -1.50614766e-09 -9.07576421e-10] [ 1.50614766e-09 1.50614766e-09 -9.07576421e-10] [-1.50614766e-09 1.50614766e-09 9.07576421e-10] [ 1.50614766e-09 -1.50614766e-09 9.07576421e-10] [-1.50614766e-09 9.07576421e-10 1.50614766e-09] [ 1.50614766e-09 9.07576421e-10 -1.50614766e-09] [ 1.50614766e-09 -9.07576421e-10 1.50614766e-09] [-1.50614766e-09 -9.07576421e-10 -1.50614766e-09] [ 9.07576421e-10 -1.50614766e-09 1.50614766e-09] [ 9.07576421e-10 1.50614766e-09 -1.50614766e-09] [-9.07576421e-10 -1.50614766e-09 -1.50614766e-09] [-9.07576421e-10 1.50614766e-09 1.50614766e-09] [-1.50614766e-09 -1.50614766e-09 -9.07576421e-10] [-1.50614766e-09 1.50614766e-09 9.07576421e-10] [ 1.50614766e-09 -1.50614766e-09 9.07576421e-10] [-9.07576421e-10 -1.50614766e-09 -1.50614766e-09] [ 9.07576421e-10 -1.50614766e-09 1.50614766e-09] [ 9.07576421e-10 1.50614766e-09 -1.50614766e-09] [-1.50614766e-09 -9.07576421e-10 -1.50614766e-09] [ 1.50614766e-09 9.07576421e-10 -1.50614766e-09] [-1.50614766e-09 9.07576421e-10 1.50614766e-09] [ 1.50614766e-09 1.50614766e-09 9.07576421e-10] [ 1.50614766e-09 -1.50614766e-09 -9.07576421e-10] [-1.50614766e-09 1.50614766e-09 -9.07576421e-10] [ 1.50614766e-09 -9.07576421e-10 -1.50614766e-09] [-1.50614766e-09 -9.07576421e-10 1.50614766e-09] [ 1.50614766e-09 9.07576421e-10 1.50614766e-09] [-9.07576421e-10 1.50614766e-09 -1.50614766e-09] [-9.07576421e-10 -1.50614766e-09 1.50614766e-09] [ 9.07576421e-10 1.50614766e-09 1.50614766e-09] [-1.50614766e-09 -1.50614766e-09 9.07576421e-10] [ 1.50614766e-09 1.50614766e-09 9.07576421e-10] [ 1.50614766e-09 -1.50614766e-09 -9.07576421e-10] [ 9.07576421e-10 -1.50614766e-09 -1.50614766e-09] [-9.07576421e-10 1.50614766e-09 -1.50614766e-09] [-9.07576421e-10 -1.50614766e-09 1.50614766e-09] [-1.50614766e-09 9.07576421e-10 -1.50614766e-09] [ 1.50614766e-09 9.07576421e-10 1.50614766e-09] [ 1.50614766e-09 -9.07576421e-10 -1.50614766e-09] [-1.50614766e-09 -1.50614766e-09 -9.07576421e-10] [ 1.50614766e-09 1.50614766e-09 -9.07576421e-10] [-1.50614766e-09 1.50614766e-09 9.07576421e-10] [-1.50614766e-09 9.07576421e-10 1.50614766e-09] [ 1.50614766e-09 -9.07576421e-10 1.50614766e-09] [-1.50614766e-09 -9.07576421e-10 -1.50614766e-09] [ 9.07576421e-10 -1.50614766e-09 1.50614766e-09] [ 9.07576421e-10 1.50614766e-09 -1.50614766e-09] [-9.07576421e-10 1.50614766e-09 1.50614766e-09] [-1.50614766e-09 -1.50614766e-09 -9.07576421e-10] [-1.50614766e-09 1.50614766e-09 9.07576421e-10] [ 9.07576421e-10 -1.50614766e-09 1.50614766e-09] [ 9.07576421e-10 1.50614766e-09 -1.50614766e-09] [-1.50614766e-09 -9.07576421e-10 -1.50614766e-09] [-1.50614766e-09 9.07576421e-10 1.50614766e-09] [ 1.50614766e-09 1.50614766e-09 9.07576421e-10] [ 1.50614766e-09 -1.50614766e-09 -9.07576421e-10] [ 1.50614766e-09 -9.07576421e-10 -1.50614766e-09] [ 1.50614766e-09 9.07576421e-10 1.50614766e-09] [-9.07576421e-10 1.50614766e-09 -1.50614766e-09] [-9.07576421e-10 -1.50614766e-09 1.50614766e-09] [-1.50614766e-09 -1.50614766e-09 9.07576421e-10] [-1.50614766e-09 1.50614766e-09 -9.07576421e-10] [ 9.07576421e-10 -1.50614766e-09 -1.50614766e-09] [ 9.07576421e-10 1.50614766e-09 1.50614766e-09] [-1.50614766e-09 9.07576421e-10 -1.50614766e-09] [-1.50614766e-09 -9.07576421e-10 1.50614766e-09] [ 1.50614766e-09 1.50614766e-09 -9.07576421e-10] [ 1.50614766e-09 -1.50614766e-09 9.07576421e-10] [ 1.50614766e-09 9.07576421e-10 -1.50614766e-09] [ 1.50614766e-09 -9.07576421e-10 1.50614766e-09] [-9.07576421e-10 -1.50614766e-09 -1.50614766e-09] [-9.07576421e-10 1.50614766e-09 1.50614766e-09] [ 1.50614766e-09 -1.50614766e-09 9.07576421e-10] [-9.07576421e-10 -1.50614766e-09 -1.50614766e-09] [ 1.50614766e-09 9.07576421e-10 -1.50614766e-09] [-1.50614766e-09 1.50614766e-09 -9.07576421e-10] [-1.50614766e-09 -9.07576421e-10 1.50614766e-09] [ 9.07576421e-10 1.50614766e-09 1.50614766e-09] [-1.50614766e-09 -1.50614766e-09 9.07576421e-10] [ 9.07576421e-10 -1.50614766e-09 -1.50614766e-09] [-1.50614766e-09 9.07576421e-10 -1.50614766e-09] [ 1.50614766e-09 1.50614766e-09 -9.07576421e-10] [ 1.50614766e-09 -9.07576421e-10 1.50614766e-09] [-9.07576421e-10 1.50614766e-09 1.50614766e-09]] stress = [ 5.08823954e-11 5.08823954e-11 5.08823954e-11 1.48250399e-28 5.63683640e-35 -1.75670161e-52] energy per atom = -4.042990523134139 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0