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 10:52:12 -210.170789 0.267814 BFGS: 1 10:52:13 -210.177847 0.263156 BFGS: 2 10:52:13 -210.204090 0.226504 BFGS: 3 10:52:13 -210.208770 0.218608 BFGS: 4 10:52:13 -210.233161 0.176582 BFGS: 5 10:52:13 -210.251643 0.144266 BFGS: 6 10:52:14 -210.268383 0.150475 BFGS: 7 10:52:14 -210.284886 0.135404 BFGS: 8 10:52:14 -210.300483 0.126806 BFGS: 9 10:52:14 -210.312309 0.073468 BFGS: 10 10:52:15 -210.314779 0.024391 BFGS: 11 10:52:15 -210.315281 0.011165 BFGS: 12 10:52:15 -210.315350 0.005399 BFGS: 13 10:52:15 -210.315363 0.002273 BFGS: 14 10:52:15 -210.315367 0.000449 BFGS: 15 10:52:16 -210.315368 0.000071 BFGS: 16 10:52:16 -210.315368 0.000012 BFGS: 17 10:52:16 -210.315368 0.000001 BFGS: 18 10:52:16 -210.315368 0.000000 BFGS: 19 10:52:17 -210.315368 0.000000 BFGS: 20 10:52:17 -210.315368 0.000000 Minimization converged after 20 steps. Maximum force component: 3.0070858388712073e-09 eV/Angstrom Maximum stress component: 4.9733128694665434e-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 3.79441168e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 9.48602920e-36] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 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] [3.54948753e-38 6.92529859e-01 8.82770726e-01] [1.17229274e-01 1.89720584e-35 3.07470141e-01] [1.17229274e-01 7.58882336e-35 6.92529859e-01] [8.82770726e-01 1.89720584e-35 3.07470141e-01] [8.82770726e-01 3.79441168e-35 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 7.58882336e-35] [6.92529859e-01 8.82770726e-01 7.58882336e-35] [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([[10.15140215489409, 2.9441801892263234e-32, -6.172770543909695e-33], [-4.83294286829531e-33, 10.15140215489409, 2.1923372604407977e-18], [6.247072465661981e-33, 2.1923372604407946e-18, 10.15140215489409]]) forces = [[-2.08542820e-31 1.25125692e-31 -4.17085640e-32] [ 2.50251384e-31 -4.17085640e-32 4.17085640e-32] [ 1.80370881e-65 8.34171281e-32 9.38442691e-32] [ 8.34171281e-32 3.12814230e-32 -4.17085640e-32] [ 8.34171281e-32 -4.17085640e-32 8.34171281e-32] [ 1.04271410e-31 4.17085640e-32 4.17085640e-32] [-3.00708584e-09 -3.00708584e-09 -3.00708584e-09] [ 3.00708584e-09 3.00708584e-09 -3.00708584e-09] [ 3.00708584e-09 -3.00708584e-09 3.00708584e-09] [-3.00708584e-09 3.00708584e-09 3.00708584e-09] [-3.00708584e-09 -3.00708584e-09 3.00708584e-09] [ 3.00708584e-09 3.00708584e-09 3.00708584e-09] [-3.00708584e-09 3.00708584e-09 -3.00708584e-09] [ 3.00708584e-09 -3.00708584e-09 -3.00708584e-09] [ 3.00708584e-09 3.00708584e-09 3.00708584e-09] [-3.00708584e-09 -3.00708584e-09 3.00708584e-09] [-3.00708584e-09 3.00708584e-09 -3.00708584e-09] [ 3.00708584e-09 -3.00708584e-09 -3.00708584e-09] [ 3.00708584e-09 3.00708584e-09 -3.00708584e-09] [-3.00708584e-09 -3.00708584e-09 -3.00708584e-09] [ 3.00708584e-09 -3.00708584e-09 3.00708584e-09] [-3.00708584e-09 3.00708584e-09 3.00708584e-09] [ 2.08542820e-31 1.61533969e-09 1.42272692e-09] [ 1.66834256e-31 -1.61533969e-09 1.42272692e-09] [-5.42211332e-31 1.61533969e-09 -1.42272692e-09] [ 1.35552833e-31 -1.61533969e-09 -1.42272692e-09] [ 1.42272692e-09 3.48855196e-28 1.61533969e-09] [ 1.42272692e-09 -3.49105447e-28 -1.61533969e-09] [-1.42272692e-09 3.48104442e-28 1.61533969e-09] [-1.42272692e-09 -3.48521527e-28 -1.61533969e-09] [ 1.61533969e-09 1.42272692e-09 3.07424609e-28] [-1.61533969e-09 1.42272692e-09 3.07591443e-28] [ 1.61533969e-09 -1.42272692e-09 -3.07758277e-28] [-1.61533969e-09 -1.42272692e-09 -3.07090940e-28] [ 1.61533969e-09 -3.07174357e-28 -1.42272692e-09] [-1.61533969e-09 -3.07007523e-28 -1.42272692e-09] [ 1.61533969e-09 3.07090940e-28 1.42272692e-09] [-1.61533969e-09 3.07090940e-28 1.42272692e-09] [-2.50251384e-31 1.42272692e-09 -1.61533969e-09] [-2.50251384e-31 1.42272692e-09 1.61533969e-09] [ 1.66834256e-31 -1.42272692e-09 -1.61533969e-09] [ 1.67140477e-42 -1.42272692e-09 1.61533969e-09] [ 1.42272692e-09 1.61533969e-09 3.48688362e-28] [ 1.42272692e-09 -1.61533969e-09 -3.49022030e-28] [-1.42272692e-09 1.61533969e-09 3.48938613e-28] [-1.42272692e-09 -1.61533969e-09 -3.48521527e-28]] stress = [-4.97331287e-11 -4.97331287e-11 -4.97331287e-11 -9.54367937e-29 -1.27584265e-33 -2.47737172e-51] energy per atom = -4.572073211602396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0