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_1994_SiC__MO_794973922560_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 17:38:26 -210.170789 0.267814 BFGS: 1 17:38:27 -210.177847 0.263156 BFGS: 2 17:38:28 -210.204090 0.226504 BFGS: 3 17:38:28 -210.208770 0.218608 BFGS: 4 17:38:29 -210.233161 0.176582 BFGS: 5 17:38:29 -210.251643 0.144266 BFGS: 6 17:38:30 -210.268383 0.150475 BFGS: 7 17:38:30 -210.284886 0.135404 BFGS: 8 17:38:31 -210.300483 0.126806 BFGS: 9 17:38:31 -210.312309 0.073468 BFGS: 10 17:38:31 -210.314779 0.024391 BFGS: 11 17:38:32 -210.315281 0.011165 BFGS: 12 17:38:32 -210.315350 0.005399 BFGS: 13 17:38:32 -210.315363 0.002273 BFGS: 14 17:38:32 -210.315367 0.000449 BFGS: 15 17:38:32 -210.315368 0.000071 BFGS: 16 17:38:33 -210.315368 0.000012 BFGS: 17 17:38:33 -210.315368 0.000001 BFGS: 18 17:38:33 -210.315368 0.000000 BFGS: 19 17:38:34 -210.315368 0.000000 BFGS: 20 17:38:34 -210.315368 0.000000 Minimization converged after 20 steps. Maximum force component: 3.0070845762093572e-09 eV/Angstrom Maximum stress component: 4.9732695654904744e-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 1.89720584e-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 3.79441168e-35] [1.75540681e-36 5.00000000e-01 2.50000000e-01] [3.13465160e-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] [1.22239025e-37 6.92529859e-01 1.17229274e-01] [0.00000000e+00 3.07470141e-01 8.82770726e-01] [4.15175419e-38 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 3.79441168e-35 3.07470141e-01] [8.82770726e-01 7.58882336e-35 6.92529859e-01] [3.07470141e-01 1.17229274e-01 1.89720584e-35] [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([[10.151402154894091, -6.772964072573767e-32, -2.6803617724593613e-32], [6.055335688913072e-32, 10.151402154894091, -2.827076314073408e-18], [1.2214258326557866e-33, -2.827076314073395e-18, 10.151402154894091]]) forces = [[-1.00368238e-65 2.32309373e-50 -8.34171281e-32] [-4.97585166e-64 -8.34171281e-32 2.32309373e-50] [-8.34171281e-32 5.56554851e-64 2.20253397e-64] [-1.00368238e-65 2.32309373e-50 -8.34171281e-32] [-4.17085640e-32 -8.34171281e-32 2.32309373e-50] [-4.17085640e-32 2.78277425e-64 1.10126699e-64] [-3.00708458e-09 -3.00708458e-09 -3.00708458e-09] [ 3.00708458e-09 3.00708458e-09 -3.00708458e-09] [ 3.00708458e-09 -3.00708458e-09 3.00708458e-09] [-3.00708458e-09 3.00708458e-09 3.00708458e-09] [-3.00708458e-09 -3.00708458e-09 3.00708458e-09] [ 3.00708458e-09 3.00708458e-09 3.00708458e-09] [-3.00708458e-09 3.00708458e-09 -3.00708458e-09] [ 3.00708458e-09 -3.00708458e-09 -3.00708458e-09] [ 3.00708458e-09 3.00708458e-09 3.00708458e-09] [-3.00708458e-09 -3.00708458e-09 3.00708458e-09] [-3.00708458e-09 3.00708458e-09 -3.00708458e-09] [ 3.00708458e-09 -3.00708458e-09 -3.00708458e-09] [ 3.00708458e-09 3.00708458e-09 -3.00708458e-09] [-3.00708458e-09 -3.00708458e-09 -3.00708458e-09] [ 3.00708458e-09 -3.00708458e-09 3.00708458e-09] [-3.00708458e-09 3.00708458e-09 3.00708458e-09] [-3.75377076e-31 1.61533152e-09 1.42272116e-09] [ 1.66834256e-31 -1.61533152e-09 1.42272116e-09] [ 8.34171281e-32 1.61533152e-09 -1.42272116e-09] [-9.80667430e-42 -1.61533152e-09 -1.42272116e-09] [ 1.42272116e-09 -4.50022472e-28 1.61533152e-09] [ 1.42272116e-09 4.49355135e-28 -1.61533152e-09] [-1.42272116e-09 -4.49688804e-28 1.61533152e-09] [-1.42272116e-09 4.49688804e-28 -1.61533152e-09] [ 1.61533152e-09 1.42272116e-09 -3.96382179e-28] [-1.61533152e-09 1.42272116e-09 -3.96298762e-28] [ 1.61533152e-09 -1.42272116e-09 3.96382179e-28] [-1.61533152e-09 -1.42272116e-09 3.96048511e-28] [ 1.61533152e-09 3.96048511e-28 -1.42272116e-09] [-1.61533152e-09 3.96715848e-28 -1.42272116e-09] [ 1.61533152e-09 -3.96048511e-28 1.42272116e-09] [-1.61533152e-09 -3.95714842e-28 1.42272116e-09] [ 1.66834256e-31 1.42272116e-09 -1.61533152e-09] [ 1.66834256e-31 1.42272116e-09 1.61533152e-09] [ 5.00502768e-31 -1.42272116e-09 -1.61533152e-09] [-1.66834256e-31 -1.42272116e-09 1.61533152e-09] [ 1.42272116e-09 1.61533152e-09 -4.49855638e-28] [ 1.42272116e-09 -1.61533152e-09 4.50356141e-28] [-1.42272116e-09 1.61533152e-09 -4.50022472e-28] [-1.42272116e-09 -1.61533152e-09 4.50189306e-28]] stress = [-4.97326957e-11 -4.97326957e-11 -4.97326957e-11 -4.96444405e-27 -3.98700829e-35 3.53675985e-51] energy per atom = -4.572073211602399 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0