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_1989_SiC__MO_171585019474_004 ==== 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 16:39:19 -210.177847 0.263156 BFGS: 2 16:39:19 -210.204090 0.226504 BFGS: 3 16:39:19 -210.208770 0.218608 BFGS: 4 16:39:19 -210.233161 0.176582 BFGS: 5 16:39:19 -210.251643 0.144266 BFGS: 6 16:39:19 -210.268383 0.150475 BFGS: 7 16:39:19 -210.284886 0.135404 BFGS: 8 16:39:20 -210.300483 0.126806 BFGS: 9 16:39:20 -210.312309 0.073468 BFGS: 10 16:39:20 -210.314779 0.024391 BFGS: 11 16:39:20 -210.315281 0.011165 BFGS: 12 16:39:20 -210.315350 0.005399 BFGS: 13 16:39:20 -210.315363 0.002273 BFGS: 14 16:39:20 -210.315367 0.000449 BFGS: 15 16:39:20 -210.315368 0.000071 BFGS: 16 16:39:20 -210.315368 0.000012 BFGS: 17 16:39:20 -210.315368 0.000001 BFGS: 18 16:39:20 -210.315368 0.000000 BFGS: 19 16:39:20 -210.315368 0.000000 BFGS: 20 16:39:20 -210.315368 0.000000 Minimization converged after 20 steps. Maximum force component: 3.0070858907683506e-09 eV/Angstrom Maximum stress component: 4.9733045136139523e-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] [6.65035938e-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] [0.00000000e+00 3.07470141e-01 8.82770726e-01] [0.00000000e+00 6.92529859e-01 8.82770726e-01] [1.17229274e-01 0.00000000e+00 3.07470141e-01] [1.17229274e-01 0.00000000e+00 6.92529859e-01] [8.82770726e-01 0.00000000e+00 3.07470141e-01] [8.82770726e-01 0.00000000e+00 6.92529859e-01] [3.07470141e-01 1.17229274e-01 0.00000000e+00] [6.92529859e-01 1.17229274e-01 0.00000000e+00] [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, 3.0874009549095955e-33, 9.158789321414154e-33], [9.702810832355266e-32, 10.151402154894093, 1.4888429846323867e-18], [5.72299796942011e-32, 1.488842984632294e-18, 10.151402154894093]]) forces = [[ 5.00502768e-31 8.34171281e-32 -8.34171281e-32] [-6.67337024e-31 1.25125692e-31 -8.34171281e-32] [-8.34171281e-32 -1.66834256e-31 8.34171281e-32] [ 8.34171281e-32 8.34171281e-32 1.25125692e-31] [-1.04271410e-31 -2.44685422e-50 -1.66834256e-31] [-8.34171281e-32 8.34171281e-32 1.66834256e-31] [-3.00708589e-09 -3.00708589e-09 -3.00708589e-09] [ 3.00708589e-09 3.00708589e-09 -3.00708589e-09] [ 3.00708589e-09 -3.00708589e-09 3.00708589e-09] [-3.00708589e-09 3.00708589e-09 3.00708589e-09] [-3.00708589e-09 -3.00708589e-09 3.00708589e-09] [ 3.00708589e-09 3.00708589e-09 3.00708589e-09] [-3.00708589e-09 3.00708589e-09 -3.00708589e-09] [ 3.00708589e-09 -3.00708589e-09 -3.00708589e-09] [ 3.00708589e-09 3.00708589e-09 3.00708589e-09] [-3.00708589e-09 -3.00708589e-09 3.00708589e-09] [-3.00708589e-09 3.00708589e-09 -3.00708589e-09] [ 3.00708589e-09 -3.00708589e-09 -3.00708589e-09] [ 3.00708589e-09 3.00708589e-09 -3.00708589e-09] [-3.00708589e-09 -3.00708589e-09 -3.00708589e-09] [ 3.00708589e-09 -3.00708589e-09 3.00708589e-09] [-3.00708589e-09 3.00708589e-09 3.00708589e-09] [-1.66834256e-31 1.61534464e-09 1.42270223e-09] [-5.00502768e-31 -1.61534464e-09 1.42270223e-09] [-2.50251384e-31 1.61534464e-09 -1.42270223e-09] [-5.00502768e-31 -1.61534464e-09 -1.42270223e-09] [ 1.42270223e-09 2.36578878e-28 1.61534464e-09] [ 1.42270223e-09 -2.37246215e-28 -1.61534464e-09] [-1.42270223e-09 2.36912547e-28 1.61534464e-09] [-1.42270223e-09 -2.37246215e-28 -1.61534464e-09] [ 1.61534464e-09 1.42270223e-09 2.08408632e-28] [-1.61534464e-09 1.42270223e-09 2.08241798e-28] [ 1.61534464e-09 -1.42270223e-09 -2.08658884e-28] [-1.61534464e-09 -1.42270223e-09 -2.09075969e-28] [ 1.61534464e-09 -2.09326221e-28 -1.42270223e-09] [-1.61534464e-09 -2.08658884e-28 -1.42270223e-09] [ 1.61534464e-09 2.08992552e-28 1.42270223e-09] [-1.61534464e-09 2.08325215e-28 1.42270223e-09] [-3.33668512e-31 1.42270223e-09 -1.61534464e-09] [-4.95289198e-31 1.42270223e-09 1.61534464e-09] [-1.16783979e-30 -1.42270223e-09 -1.61534464e-09] [-1.16783979e-30 -1.42270223e-09 1.61534464e-09] [ 1.42270223e-09 1.61534464e-09 2.37246215e-28] [ 1.42270223e-09 -1.61534464e-09 -2.37392195e-28] [-1.42270223e-09 1.61534464e-09 2.36245210e-28] [-1.42270223e-09 -1.61534464e-09 -2.36689666e-28]] stress = [-4.97330451e-11 -4.97330451e-11 -4.97330451e-11 -2.90358371e-27 -1.59480332e-34 -1.08240003e-50] energy per atom = -4.572073211602392 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0