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_001 ==== 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 16:00:35 -537.051309 1.002048 BFGS: 1 16:00:36 -537.560770 1.023618 BFGS: 2 16:00:36 -539.325630 1.123844 BFGS: 3 16:00:36 -540.985351 1.154090 BFGS: 4 16:00:36 -542.223140 1.036174 BFGS: 5 16:00:36 -543.693825 0.860136 BFGS: 6 16:00:37 -545.116372 0.948216 BFGS: 7 16:00:37 -546.584401 0.943678 BFGS: 8 16:00:37 -548.316825 0.748568 BFGS: 9 16:00:37 -549.598989 0.357120 BFGS: 10 16:00:37 -549.762099 0.126492 BFGS: 11 16:00:38 -549.784633 0.100126 BFGS: 12 16:00:38 -549.785279 0.099888 BFGS: 13 16:00:38 -549.789280 0.095110 BFGS: 14 16:00:39 -549.791607 0.090040 BFGS: 15 16:00:39 -549.794362 0.083130 BFGS: 16 16:00:40 -549.798300 0.074264 BFGS: 17 16:00:40 -549.805696 0.060072 BFGS: 18 16:00:40 -549.813736 0.055343 BFGS: 19 16:00:41 -549.822319 0.053805 BFGS: 20 16:00:41 -549.830829 0.047524 BFGS: 21 16:00:41 -549.838402 0.036971 BFGS: 22 16:00:42 -549.844045 0.022547 BFGS: 23 16:00:42 -549.846649 0.004187 BFGS: 24 16:00:43 -549.846705 0.001046 BFGS: 25 16:00:43 -549.846710 0.000357 BFGS: 26 16:00:43 -549.846711 0.000070 BFGS: 27 16:00:43 -549.846711 0.000016 BFGS: 28 16:00:44 -549.846711 0.000002 BFGS: 29 16:00:44 -549.846711 0.000000 BFGS: 30 16:00:44 -549.846711 0.000000 BFGS: 31 16:00:44 -549.846711 0.000000 Minimization converged after 31 steps. Maximum force component: 1.5061289436975851e-09 eV/Angstrom Maximum stress component: 5.0882129973911155e-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 = [[1.34815096e-33 2.76013730e-33 9.36145029e-33] [4.23704588e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.20603235e-32] [5.00000000e-01 9.66388774e-33 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([[14.787423624925786, -1.7994694205747243e-32, 1.1663359830121616e-31], [1.6476623900356886e-32, 14.787423624925786, -4.524667770667829e-18], [-3.254214834684764e-32, -4.5246677706676706e-18, 14.787423624925786]]) forces = [[-1.21512712e-31 1.06323623e-31 -9.11345343e-32] [-1.06323623e-31 -7.59454452e-32 8.73372620e-32] [ 4.55672671e-32 -2.58214514e-31 1.29107257e-31] [ 1.51890890e-32 -1.51890890e-32 -1.74674524e-31] [-3.41754504e-32 -7.21481730e-32 3.34159959e-31] [-7.59454452e-32 -2.73403603e-31 -1.29107257e-31] [ 4.55672671e-32 -1.29107257e-31 -6.07563562e-32] [ 2.48721333e-31 1.06323623e-31 -1.51890890e-31] [-1.05023343e-09 -1.05023343e-09 -1.05023343e-09] [ 1.05023343e-09 1.05023343e-09 -1.05023343e-09] [ 1.05023343e-09 -1.05023343e-09 1.05023343e-09] [-1.05023343e-09 1.05023343e-09 1.05023343e-09] [-1.05023343e-09 -1.05023343e-09 1.05023343e-09] [ 1.05023343e-09 1.05023343e-09 1.05023343e-09] [-1.05023343e-09 1.05023343e-09 -1.05023343e-09] [ 1.05023343e-09 -1.05023343e-09 -1.05023343e-09] [-1.05023343e-09 -1.05023343e-09 1.05023343e-09] [-1.05023343e-09 1.05023343e-09 -1.05023343e-09] [ 1.05023343e-09 -1.05023343e-09 -1.05023343e-09] [ 1.05023343e-09 1.05023343e-09 -1.05023343e-09] [ 1.05023343e-09 -1.05023343e-09 1.05023343e-09] [-1.05023343e-09 1.05023343e-09 1.05023343e-09] [-1.05023343e-09 -1.05023343e-09 -1.05023343e-09] [ 1.05023343e-09 1.05023343e-09 -1.05023343e-09] [ 1.05023343e-09 -1.05023343e-09 1.05023343e-09] [-1.05023343e-09 -1.05023343e-09 1.05023343e-09] [ 1.05023343e-09 1.05023343e-09 1.05023343e-09] [-1.05023343e-09 1.05023343e-09 -1.05023343e-09] [-1.05023343e-09 -1.05023343e-09 1.05023343e-09] [-1.05023343e-09 1.05023343e-09 -1.05023343e-09] [ 1.05023343e-09 1.05023343e-09 -1.05023343e-09] [ 1.05023343e-09 -1.05023343e-09 1.05023343e-09] [-1.05023343e-09 -1.05023343e-09 -1.05023343e-09] [-1.05023343e-09 1.05023343e-09 1.05023343e-09] [ 1.05023343e-09 1.05023343e-09 1.05023343e-09] [ 1.05023343e-09 -1.05023343e-09 -1.05023343e-09] [ 1.05023343e-09 -1.05023343e-09 -1.05023343e-09] [-1.05023343e-09 1.05023343e-09 1.05023343e-09] [-1.05023343e-09 -1.05023343e-09 -1.05023343e-09] [ 1.05023343e-09 1.05023343e-09 1.05023343e-09] [-1.50612894e-09 -1.50612894e-09 9.07575402e-10] [ 1.50612894e-09 1.50612894e-09 9.07575402e-10] [ 1.50612894e-09 -1.50612894e-09 -9.07575402e-10] [-1.50612894e-09 1.50612894e-09 -9.07575402e-10] [ 9.07575402e-10 -1.50612894e-09 -1.50612894e-09] [ 9.07575402e-10 1.50612894e-09 1.50612894e-09] [-9.07575402e-10 1.50612894e-09 -1.50612894e-09] [-9.07575402e-10 -1.50612894e-09 1.50612894e-09] [-1.50612894e-09 9.07575402e-10 -1.50612894e-09] [ 1.50612894e-09 9.07575402e-10 1.50612894e-09] [-1.50612894e-09 -9.07575402e-10 1.50612894e-09] [ 1.50612894e-09 -9.07575402e-10 -1.50612894e-09] [-1.50612894e-09 -1.50612894e-09 -9.07575402e-10] [ 1.50612894e-09 1.50612894e-09 -9.07575402e-10] [-1.50612894e-09 1.50612894e-09 9.07575402e-10] [ 1.50612894e-09 -1.50612894e-09 9.07575402e-10] [-1.50612894e-09 9.07575402e-10 1.50612894e-09] [ 1.50612894e-09 9.07575402e-10 -1.50612894e-09] [ 1.50612894e-09 -9.07575402e-10 1.50612894e-09] [-1.50612894e-09 -9.07575402e-10 -1.50612894e-09] [ 9.07575402e-10 -1.50612894e-09 1.50612894e-09] [ 9.07575402e-10 1.50612894e-09 -1.50612894e-09] [-9.07575402e-10 -1.50612894e-09 -1.50612894e-09] [-9.07575402e-10 1.50612894e-09 1.50612894e-09] [-1.50612894e-09 -1.50612894e-09 -9.07575402e-10] [-1.50612894e-09 1.50612894e-09 9.07575402e-10] [ 1.50612894e-09 -1.50612894e-09 9.07575402e-10] [-9.07575402e-10 -1.50612894e-09 -1.50612894e-09] [ 9.07575402e-10 -1.50612894e-09 1.50612894e-09] [ 9.07575402e-10 1.50612894e-09 -1.50612894e-09] [-1.50612894e-09 -9.07575402e-10 -1.50612894e-09] [ 1.50612894e-09 9.07575402e-10 -1.50612894e-09] [-1.50612894e-09 9.07575402e-10 1.50612894e-09] [ 1.50612894e-09 1.50612894e-09 9.07575402e-10] [ 1.50612894e-09 -1.50612894e-09 -9.07575402e-10] [-1.50612894e-09 1.50612894e-09 -9.07575402e-10] [ 1.50612894e-09 -9.07575402e-10 -1.50612894e-09] [-1.50612894e-09 -9.07575402e-10 1.50612894e-09] [ 1.50612894e-09 9.07575402e-10 1.50612894e-09] [-9.07575402e-10 1.50612894e-09 -1.50612894e-09] [-9.07575402e-10 -1.50612894e-09 1.50612894e-09] [ 9.07575402e-10 1.50612894e-09 1.50612894e-09] [-1.50612894e-09 -1.50612894e-09 9.07575402e-10] [ 1.50612894e-09 1.50612894e-09 9.07575402e-10] [ 1.50612894e-09 -1.50612894e-09 -9.07575402e-10] [ 9.07575402e-10 -1.50612894e-09 -1.50612894e-09] [-9.07575402e-10 1.50612894e-09 -1.50612894e-09] [-9.07575402e-10 -1.50612894e-09 1.50612894e-09] [-1.50612894e-09 9.07575402e-10 -1.50612894e-09] [ 1.50612894e-09 9.07575402e-10 1.50612894e-09] [ 1.50612894e-09 -9.07575402e-10 -1.50612894e-09] [-1.50612894e-09 -1.50612894e-09 -9.07575402e-10] [ 1.50612894e-09 1.50612894e-09 -9.07575402e-10] [-1.50612894e-09 1.50612894e-09 9.07575402e-10] [-1.50612894e-09 9.07575402e-10 1.50612894e-09] [ 1.50612894e-09 -9.07575402e-10 1.50612894e-09] [-1.50612894e-09 -9.07575402e-10 -1.50612894e-09] [ 9.07575402e-10 -1.50612894e-09 1.50612894e-09] [ 9.07575402e-10 1.50612894e-09 -1.50612894e-09] [-9.07575402e-10 1.50612894e-09 1.50612894e-09] [-1.50612894e-09 -1.50612894e-09 -9.07575402e-10] [-1.50612894e-09 1.50612894e-09 9.07575402e-10] [ 9.07575402e-10 -1.50612894e-09 1.50612894e-09] [ 9.07575402e-10 1.50612894e-09 -1.50612894e-09] [-1.50612894e-09 -9.07575402e-10 -1.50612894e-09] [-1.50612894e-09 9.07575402e-10 1.50612894e-09] [ 1.50612894e-09 1.50612894e-09 9.07575402e-10] [ 1.50612894e-09 -1.50612894e-09 -9.07575402e-10] [ 1.50612894e-09 -9.07575402e-10 -1.50612894e-09] [ 1.50612894e-09 9.07575402e-10 1.50612894e-09] [-9.07575402e-10 1.50612894e-09 -1.50612894e-09] [-9.07575402e-10 -1.50612894e-09 1.50612894e-09] [-1.50612894e-09 -1.50612894e-09 9.07575402e-10] [-1.50612894e-09 1.50612894e-09 -9.07575402e-10] [ 9.07575402e-10 -1.50612894e-09 -1.50612894e-09] [ 9.07575402e-10 1.50612894e-09 1.50612894e-09] [-1.50612894e-09 9.07575402e-10 -1.50612894e-09] [-1.50612894e-09 -9.07575402e-10 1.50612894e-09] [ 1.50612894e-09 1.50612894e-09 -9.07575402e-10] [ 1.50612894e-09 -1.50612894e-09 9.07575402e-10] [ 1.50612894e-09 9.07575402e-10 -1.50612894e-09] [ 1.50612894e-09 -9.07575402e-10 1.50612894e-09] [-9.07575402e-10 -1.50612894e-09 -1.50612894e-09] [-9.07575402e-10 1.50612894e-09 1.50612894e-09] [ 1.50612894e-09 -1.50612894e-09 9.07575402e-10] [-9.07575402e-10 -1.50612894e-09 -1.50612894e-09] [ 1.50612894e-09 9.07575402e-10 -1.50612894e-09] [-1.50612894e-09 1.50612894e-09 -9.07575402e-10] [-1.50612894e-09 -9.07575402e-10 1.50612894e-09] [ 9.07575402e-10 1.50612894e-09 1.50612894e-09] [-1.50612894e-09 -1.50612894e-09 9.07575402e-10] [ 9.07575402e-10 -1.50612894e-09 -1.50612894e-09] [-1.50612894e-09 9.07575402e-10 -1.50612894e-09] [ 1.50612894e-09 1.50612894e-09 -9.07575402e-10] [ 1.50612894e-09 -9.07575402e-10 1.50612894e-09] [-9.07575402e-10 1.50612894e-09 1.50612894e-09]] stress = [ 5.08821300e-11 5.08821300e-11 5.08821300e-11 -3.80895347e-28 7.26568428e-59 -5.02973688e-60] 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