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