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 16:39:19 -210.170789 0.267814 BFGS: 1 16:39:20 -210.177847 0.263156 BFGS: 2 16:39:20 -210.204090 0.226504 BFGS: 3 16:39:20 -210.208770 0.218608 BFGS: 4 16:39:20 -210.233161 0.176582 BFGS: 5 16:39:20 -210.251643 0.144266 BFGS: 6 16:39:21 -210.268383 0.150475 BFGS: 7 16:39:21 -210.284886 0.135404 BFGS: 8 16:39:21 -210.300483 0.126806 BFGS: 9 16:39:21 -210.312309 0.073468 BFGS: 10 16:39:21 -210.314779 0.024391 BFGS: 11 16:39:21 -210.315281 0.011165 BFGS: 12 16:39:21 -210.315350 0.005399 BFGS: 13 16:39:21 -210.315363 0.002273 BFGS: 14 16:39:21 -210.315367 0.000449 BFGS: 15 16:39:21 -210.315368 0.000071 BFGS: 16 16:39:21 -210.315368 0.000012 BFGS: 17 16:39:21 -210.315368 0.000001 BFGS: 18 16:39:21 -210.315368 0.000000 BFGS: 19 16:39:22 -210.315368 0.000000 BFGS: 20 16:39:22 -210.315368 0.000000 Minimization converged after 20 steps. Maximum force component: 3.0070854684354645e-09 eV/Angstrom Maximum stress component: 4.973259843233124e-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 3.79441168e-35 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.89720584e-35] [5.00000000e-01 7.50000000e-01 1.13832350e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [8.40258056e-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] [0.00000000e+00 3.07470141e-01 1.17229274e-01] [0.00000000e+00 6.92529859e-01 1.17229274e-01] [8.24675080e-37 3.07470141e-01 8.82770726e-01] [4.28311742e-37 6.92529859e-01 8.82770726e-01] [1.17229274e-01 0.00000000e+00 3.07470141e-01] [1.17229274e-01 7.58882336e-35 6.92529859e-01] [8.82770726e-01 0.00000000e+00 3.07470141e-01] [8.82770726e-01 1.32804409e-34 6.92529859e-01] [3.07470141e-01 1.17229274e-01 1.42290438e-35] [6.92529859e-01 1.17229274e-01 1.89720584e-35] [3.07470141e-01 8.82770726e-01 2.65608817e-34] [6.92529859e-01 8.82770726e-01 2.27664701e-34] [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, 1.6382490500942295e-32, 2.1202761908013056e-32], [6.428838636964652e-32, 10.151402154894093, 2.1711496727201658e-18], [-1.8630595435462808e-32, 2.171149672720176e-18, 10.151402154894093]]) forces = [[ 1.87688538e-31 2.08542820e-32 4.46024765e-51] [-3.33668512e-31 1.45979974e-31 3.12217335e-50] [ 1.96001490e-63 3.33668512e-31 8.34171281e-32] [-2.53137163e-63 -3.75540000e-31 8.34171281e-32] [ 2.08542820e-32 1.02585696e-49 4.79648486e-31] [ 2.29397102e-31 -7.13639623e-50 -3.33668512e-31] [-3.00708547e-09 -3.00708547e-09 -3.00708547e-09] [ 3.00708547e-09 3.00708547e-09 -3.00708547e-09] [ 3.00708547e-09 -3.00708547e-09 3.00708547e-09] [-3.00708547e-09 3.00708547e-09 3.00708547e-09] [-3.00708547e-09 -3.00708547e-09 3.00708547e-09] [ 3.00708547e-09 3.00708547e-09 3.00708547e-09] [-3.00708547e-09 3.00708547e-09 -3.00708547e-09] [ 3.00708547e-09 -3.00708547e-09 -3.00708547e-09] [ 3.00708547e-09 3.00708547e-09 3.00708547e-09] [-3.00708547e-09 -3.00708547e-09 3.00708547e-09] [-3.00708547e-09 3.00708547e-09 -3.00708547e-09] [ 3.00708547e-09 -3.00708547e-09 -3.00708547e-09] [ 3.00708547e-09 3.00708547e-09 -3.00708547e-09] [-3.00708547e-09 -3.00708547e-09 -3.00708547e-09] [ 3.00708547e-09 -3.00708547e-09 3.00708547e-09] [-3.00708547e-09 3.00708547e-09 3.00708547e-09] [ 8.34171281e-32 1.61533834e-09 1.42272259e-09] [-3.33668512e-31 -1.61533834e-09 1.42272259e-09] [-8.34171280e-32 1.61533834e-09 -1.42272259e-09] [ 1.66834256e-31 -1.61533834e-09 -1.42272259e-09] [ 1.42272259e-09 3.45400020e-28 1.61533834e-09] [ 1.42272259e-09 -3.45733688e-28 -1.61533834e-09] [-1.42272259e-09 3.45233186e-28 1.61533834e-09] [-1.42272259e-09 -3.45066351e-28 -1.61533834e-09] [ 1.61533834e-09 1.42272259e-09 3.04287392e-28] [-1.61533834e-09 1.42272259e-09 3.03953724e-28] [ 1.61533834e-09 -1.42272259e-09 -3.04287392e-28] [-1.61533834e-09 -1.42272259e-09 -3.04203975e-28] [ 1.61533834e-09 -3.04704478e-28 -1.42272259e-09] [-1.61533834e-09 -3.04120558e-28 -1.42272259e-09] [ 1.61533834e-09 3.04287392e-28 1.42272259e-09] [-1.61533834e-09 3.04329101e-28 1.42272259e-09] [ 8.34171281e-32 1.42272259e-09 -1.61533834e-09] [ 6.04545300e-42 1.42272259e-09 1.61533834e-09] [ 2.50251384e-31 -1.42272259e-09 -1.61533834e-09] [-4.17085640e-31 -1.42272259e-09 1.61533834e-09] [ 1.42272259e-09 1.61533834e-09 3.45358311e-28] [ 1.42272259e-09 -1.61533834e-09 -3.45483437e-28] [-1.42272259e-09 1.61533834e-09 3.45441728e-28] [-1.42272259e-09 -1.61533834e-09 -3.45108060e-28]] stress = [-4.97325984e-11 -4.97325984e-11 -4.97325984e-11 -6.07487121e-28 9.56881990e-34 2.19923945e-51] energy per atom = -4.572073211602398 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0