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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 16:39:17 -210.170788 0.267814 BFGS: 1 16:39:17 -210.177846 0.263155 BFGS: 2 16:39:17 -210.204089 0.226504 BFGS: 3 16:39:17 -210.208770 0.218608 BFGS: 4 16:39:17 -210.233161 0.176582 BFGS: 5 16:39:17 -210.251642 0.144266 BFGS: 6 16:39:17 -210.268382 0.150475 BFGS: 7 16:39:17 -210.284885 0.135404 BFGS: 8 16:39:17 -210.300482 0.126806 BFGS: 9 16:39:17 -210.312308 0.073468 BFGS: 10 16:39:17 -210.314778 0.024391 BFGS: 11 16:39:17 -210.315280 0.011165 BFGS: 12 16:39:17 -210.315349 0.005399 BFGS: 13 16:39:18 -210.315362 0.002273 BFGS: 14 16:39:18 -210.315366 0.000449 BFGS: 15 16:39:18 -210.315367 0.000071 BFGS: 16 16:39:18 -210.315367 0.000012 BFGS: 17 16:39:18 -210.315367 0.000001 BFGS: 18 16:39:18 -210.315367 0.000000 BFGS: 19 16:39:19 -210.315367 0.000000 BFGS: 20 16:39:20 -210.315367 0.000000 Minimization converged after 20 steps. Maximum force component: 3.0072198148901434e-09 eV/Angstrom Maximum stress component: 4.972519903436189e-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 9.48602914e-36] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.01544256e-37 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 3.07470142e-01 1.17229274e-01] [5.02732120e-37 6.92529858e-01 1.17229274e-01] [1.25263738e-36 3.07470142e-01 8.82770726e-01] [0.00000000e+00 6.92529858e-01 8.82770726e-01] [1.17229274e-01 0.00000000e+00 3.07470142e-01] [1.17229274e-01 0.00000000e+00 6.92529858e-01] [8.82770726e-01 0.00000000e+00 3.07470142e-01] [8.82770726e-01 0.00000000e+00 6.92529858e-01] [3.07470142e-01 1.17229274e-01 0.00000000e+00] [6.92529858e-01 1.17229274e-01 0.00000000e+00] [3.07470142e-01 8.82770726e-01 0.00000000e+00] [6.92529858e-01 8.82770726e-01 0.00000000e+00] [8.07470142e-01 5.00000000e-01 3.82770726e-01] [1.92529858e-01 5.00000000e-01 3.82770726e-01] [8.07470142e-01 5.00000000e-01 6.17229274e-01] [1.92529858e-01 5.00000000e-01 6.17229274e-01] [5.00000000e-01 6.17229274e-01 1.92529858e-01] [5.00000000e-01 6.17229274e-01 8.07470142e-01] [5.00000000e-01 3.82770726e-01 1.92529858e-01] [5.00000000e-01 3.82770726e-01 8.07470142e-01] [6.17229274e-01 8.07470142e-01 5.00000000e-01] [6.17229274e-01 1.92529858e-01 5.00000000e-01] [3.82770726e-01 8.07470142e-01 5.00000000e-01] [3.82770726e-01 1.92529858e-01 5.00000000e-01]] cellpar = Cell([[10.151402213890181, -3.106220327350937e-32, -1.4383996325396913e-32], [-3.566005434871678e-32, 10.151402213890181, 1.9673057577235505e-19], [1.0612889841225474e-32, 1.9673057577231853e-19, 10.151402213890181]]) forces = [[-1.47016602e-48 -8.34171285e-32 -1.25125693e-31] [ 4.25592145e-64 -1.45979975e-31 -8.34171285e-32] [ 8.34171285e-32 -1.01037148e-51 -5.21357053e-32] [-8.34171285e-32 -5.21357053e-32 -1.25125693e-31] [-8.34171285e-32 6.25628464e-32 1.21244578e-51] [-1.04271411e-31 -8.34171285e-32 -1.61659438e-51] [-3.00721981e-09 -3.00721981e-09 -3.00721981e-09] [ 3.00721981e-09 3.00721981e-09 -3.00721981e-09] [ 3.00721981e-09 -3.00721981e-09 3.00721981e-09] [-3.00721981e-09 3.00721981e-09 3.00721981e-09] [-3.00721981e-09 -3.00721981e-09 3.00721981e-09] [ 3.00721981e-09 3.00721981e-09 3.00721981e-09] [-3.00721981e-09 3.00721981e-09 -3.00721981e-09] [ 3.00721981e-09 -3.00721981e-09 -3.00721981e-09] [ 3.00721981e-09 3.00721981e-09 3.00721981e-09] [-3.00721981e-09 -3.00721981e-09 3.00721981e-09] [-3.00721981e-09 3.00721981e-09 -3.00721981e-09] [ 3.00721981e-09 -3.00721981e-09 -3.00721981e-09] [ 3.00721981e-09 3.00721981e-09 -3.00721981e-09] [-3.00721981e-09 -3.00721981e-09 -3.00721981e-09] [ 3.00721981e-09 -3.00721981e-09 3.00721981e-09] [-3.00721981e-09 3.00721981e-09 3.00721981e-09] [-4.17085643e-32 1.61536146e-09 1.42224621e-09] [ 2.08542821e-31 -1.61536146e-09 1.42224621e-09] [-8.34171285e-32 1.61536146e-09 -1.42224621e-09] [-1.66834257e-31 -1.61536146e-09 -1.42224621e-09] [ 1.42224621e-09 3.11382982e-29 1.61536146e-09] [ 1.42224621e-09 -3.11382982e-29 -1.61536146e-09] [-1.42224621e-09 3.12217153e-29 1.61536146e-09] [-1.42224621e-09 -3.16388010e-29 -1.61536146e-09] [ 1.61536146e-09 1.42224621e-09 2.73957930e-29] [-1.61536146e-09 1.42224621e-09 2.77294616e-29] [ 1.61536146e-09 -1.42224621e-09 -2.76043359e-29] [-1.61536146e-09 -1.42224621e-09 -2.78545872e-29] [ 1.61536146e-09 -2.72289588e-29 -1.42224621e-09] [-1.61536146e-09 -2.73957930e-29 -1.42224621e-09] [ 1.61536146e-09 2.74792102e-29 1.42224621e-09] [-1.61536146e-09 2.75626273e-29 1.42224621e-09] [-6.68489229e-42 1.42224621e-09 -1.61536146e-09] [-3.30729914e-42 1.42224621e-09 1.61536146e-09] [ 1.66834257e-31 -1.42224621e-09 -1.61536146e-09] [ 8.34171285e-32 -1.42224621e-09 1.61536146e-09] [ 1.42224621e-09 1.61536146e-09 3.12217153e-29] [ 1.42224621e-09 -1.61536146e-09 -3.13051325e-29] [-1.42224621e-09 1.61536146e-09 3.16388010e-29] [-1.42224621e-09 -1.61536146e-09 -3.11382982e-29]] stress = [-4.97251990e-11 -4.97251990e-11 -4.97251990e-11 -1.27747194e-27 2.42951576e-60 1.08978048e-59] energy per atom = -4.572073192799896 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0