element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 14:22:50 -210.170789 0.2678 BFGS: 1 14:22:50 -210.177847 0.2632 BFGS: 2 14:22:50 -210.204090 0.2265 BFGS: 3 14:22:50 -210.208770 0.2186 BFGS: 4 14:22:50 -210.233161 0.1766 BFGS: 5 14:22:50 -210.251643 0.1443 BFGS: 6 14:22:50 -210.268383 0.1505 BFGS: 7 14:22:50 -210.284886 0.1354 BFGS: 8 14:22:50 -210.300483 0.1268 BFGS: 9 14:22:50 -210.312309 0.0735 BFGS: 10 14:22:50 -210.314779 0.0244 BFGS: 11 14:22:50 -210.315281 0.0112 BFGS: 12 14:22:50 -210.315350 0.0054 BFGS: 13 14:22:50 -210.315363 0.0023 BFGS: 14 14:22:50 -210.315367 0.0004 BFGS: 15 14:22:50 -210.315368 0.0001 BFGS: 16 14:22:50 -210.315368 0.0000 BFGS: 17 14:22:50 -210.315368 0.0000 BFGS: 18 14:22:50 -210.315368 0.0000 BFGS: 19 14:22:50 -210.315368 0.0000 BFGS: 20 14:22:50 -210.315368 0.0000 Minimization converged after 20 steps. Maximum force component: 3.00709293208322e-09 eV/Angstrom Maximum stress component: 4.973230849804331e-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'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.45385594e-36 5.00000000e-01 7.50000000e-01] [6.83853217e-01 6.83853217e-01 6.83853217e-01] [3.16146783e-01 3.16146783e-01 6.83853217e-01] [3.16146783e-01 6.83853217e-01 3.16146783e-01] [6.83853217e-01 3.16146783e-01 3.16146783e-01] [1.83853217e-01 1.83853217e-01 8.16146783e-01] [8.16146783e-01 8.16146783e-01 8.16146783e-01] [1.83853217e-01 8.16146783e-01 1.83853217e-01] [8.16146783e-01 1.83853217e-01 1.83853217e-01] [3.16146783e-01 3.16146783e-01 3.16146783e-01] [6.83853217e-01 6.83853217e-01 3.16146783e-01] [6.83853217e-01 3.16146783e-01 6.83853217e-01] [3.16146783e-01 6.83853217e-01 6.83853217e-01] [8.16146783e-01 8.16146783e-01 1.83853217e-01] [1.83853217e-01 1.83853217e-01 1.83853217e-01] [8.16146783e-01 1.83853217e-01 8.16146783e-01] [1.83853217e-01 8.16146783e-01 8.16146783e-01] [4.38210199e-37 3.07470141e-01 1.17229274e-01] [0.00000000e+00 6.92529859e-01 1.17229274e-01] [1.18075203e-36 3.07470141e-01 8.82770726e-01] [0.00000000e+00 6.92529859e-01 8.82770726e-01] [1.17229274e-01 3.79441168e-35 3.07470141e-01] [1.17229274e-01 3.79441168e-35 6.92529859e-01] [8.82770726e-01 3.79441168e-35 3.07470141e-01] [8.82770726e-01 1.89720584e-35 6.92529859e-01] [3.07470141e-01 1.17229274e-01 4.74301460e-36] [6.92529859e-01 1.17229274e-01 9.48602920e-36] [3.07470141e-01 8.82770726e-01 0.00000000e+00] [6.92529859e-01 8.82770726e-01 0.00000000e+00] [8.07470141e-01 5.00000000e-01 3.82770726e-01] [1.92529859e-01 5.00000000e-01 3.82770726e-01] [8.07470141e-01 5.00000000e-01 6.17229274e-01] [1.92529859e-01 5.00000000e-01 6.17229274e-01] [5.00000000e-01 6.17229274e-01 1.92529859e-01] [5.00000000e-01 6.17229274e-01 8.07470141e-01] [5.00000000e-01 3.82770726e-01 1.92529859e-01] [5.00000000e-01 3.82770726e-01 8.07470141e-01] [6.17229274e-01 8.07470141e-01 5.00000000e-01] [6.17229274e-01 1.92529859e-01 5.00000000e-01] [3.82770726e-01 8.07470141e-01 5.00000000e-01] [3.82770726e-01 1.92529859e-01 5.00000000e-01]] cellpar = Cell([[10.151402154894093, 4.908334023849689e-32, 6.444355129028724e-33], [-9.329837770210297e-33, 10.151402154894093, 2.3175508448241154e-18], [-1.00300345914034e-31, 2.3175508448241905e-18, 10.151402154894093]]) forces = [[-3.83330431e-65 4.17085640e-32 9.52200655e-51] [-3.92932550e-64 -2.08542820e-32 4.17085640e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.06049536e-63 -4.76100327e-50 -2.08542820e-31] [-4.17085640e-32 -2.01666293e-64 -2.64776032e-65] [-1.66834256e-31 -8.06665171e-64 -1.05910413e-64] [-3.00709293e-09 -3.00709293e-09 -3.00709293e-09] [ 3.00709293e-09 3.00709293e-09 -3.00709293e-09] [ 3.00709293e-09 -3.00709293e-09 3.00709293e-09] [-3.00709293e-09 3.00709293e-09 3.00709293e-09] [-3.00709293e-09 -3.00709293e-09 3.00709293e-09] [ 3.00709293e-09 3.00709293e-09 3.00709293e-09] [-3.00709293e-09 3.00709293e-09 -3.00709293e-09] [ 3.00709293e-09 -3.00709293e-09 -3.00709293e-09] [ 3.00709293e-09 3.00709293e-09 3.00709293e-09] [-3.00709293e-09 -3.00709293e-09 3.00709293e-09] [-3.00709293e-09 3.00709293e-09 -3.00709293e-09] [ 3.00709293e-09 -3.00709293e-09 -3.00709293e-09] [ 3.00709293e-09 3.00709293e-09 -3.00709293e-09] [-3.00709293e-09 -3.00709293e-09 -3.00709293e-09] [ 3.00709293e-09 -3.00709293e-09 3.00709293e-09] [-3.00709293e-09 3.00709293e-09 3.00709293e-09] [-2.91959948e-31 1.61532692e-09 1.42272587e-09] [-2.50251384e-31 -1.61532692e-09 1.42272587e-09] [ 2.50251384e-31 1.61532692e-09 -1.42272587e-09] [ 2.91959948e-31 -1.61532692e-09 -1.42272587e-09] [ 1.42272587e-09 3.68213801e-28 1.61532692e-09] [ 1.42272587e-09 -3.69319078e-28 -1.61532692e-09] [-1.42272587e-09 3.69247391e-28 1.61532692e-09] [-1.42272587e-09 -3.68610032e-28 -1.61532692e-09] [ 1.61532692e-09 1.42272587e-09 3.24389230e-28] [-1.61532692e-09 1.42272587e-09 3.24639481e-28] [ 1.61532692e-09 -1.42272587e-09 -3.24410084e-28] [-1.61532692e-09 -1.42272587e-09 -3.24764607e-28] [ 1.61532692e-09 -3.25515361e-28 -1.42272587e-09] [-1.61532692e-09 -3.24806316e-28 -1.42272587e-09] [ 1.61532692e-09 3.24389230e-28 1.42272587e-09] [-1.61532692e-09 3.25557070e-28 1.42272587e-09] [ 3.33668512e-31 1.42272587e-09 -1.61532692e-09] [-1.25125692e-31 1.42272587e-09 1.61532692e-09] [-1.66834256e-31 -1.42272587e-09 -1.61532692e-09] [-5.83919896e-31 -1.42272587e-09 1.61532692e-09] [ 1.42272587e-09 1.61532692e-09 3.68443198e-28] [ 1.42272587e-09 -1.61532692e-09 -3.68109529e-28] [-1.42272587e-09 1.61532692e-09 3.68109529e-28] [-1.42272587e-09 -1.61532692e-09 -3.68610032e-28]] stress = [-4.97323085e-11 -4.97323085e-11 -4.97323085e-11 -8.37776180e-27 -2.55168531e-33 -1.89991275e-49] energy per atom = -4.572073211602402 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0