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 17:19:55 -537.051309 1.0020 BFGS: 1 17:19:56 -537.560770 1.0236 BFGS: 2 17:19:56 -539.325630 1.1238 BFGS: 3 17:19:57 -540.985351 1.1541 BFGS: 4 17:19:58 -542.223140 1.0362 BFGS: 5 17:19:59 -543.693825 0.8601 BFGS: 6 17:20:00 -545.116372 0.9482 BFGS: 7 17:20:00 -546.584401 0.9437 BFGS: 8 17:20:01 -548.316825 0.7486 BFGS: 9 17:20:02 -549.598989 0.3571 BFGS: 10 17:20:03 -549.762099 0.1265 BFGS: 11 17:20:03 -549.784633 0.1001 BFGS: 12 17:20:04 -549.785279 0.0999 BFGS: 13 17:20:05 -549.789280 0.0951 BFGS: 14 17:20:05 -549.791607 0.0900 BFGS: 15 17:20:06 -549.794362 0.0831 BFGS: 16 17:20:06 -549.798300 0.0743 BFGS: 17 17:20:07 -549.805696 0.0601 BFGS: 18 17:20:07 -549.813736 0.0553 BFGS: 19 17:20:08 -549.822319 0.0538 BFGS: 20 17:20:08 -549.830829 0.0475 BFGS: 21 17:20:09 -549.838402 0.0370 BFGS: 22 17:20:10 -549.844045 0.0225 BFGS: 23 17:20:10 -549.846649 0.0042 BFGS: 24 17:20:11 -549.846705 0.0010 BFGS: 25 17:20:11 -549.846710 0.0004 BFGS: 26 17:20:12 -549.846711 0.0001 BFGS: 27 17:20:12 -549.846711 0.0000 BFGS: 28 17:20:13 -549.846711 0.0000 BFGS: 29 17:20:13 -549.846711 0.0000 BFGS: 30 17:20:14 -549.846711 0.0000 BFGS: 31 17:20:15 -549.846711 0.0000 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