element(s):
['C']
AFLOW prototype label:
A_mC16_12_4i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651']
model name:
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0.05728759 0. 0.12044965]
[0.55821602 0. 0.34635385]
[0.21432191 0. 0.94076119]
[0.72866635 0. 0.41465349]]
spacegroup = 12
cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]]
=========================================
Step Time Energy fmax
BFGS: 0 16:23:46 -113.282211 2.191836
BFGS: 1 16:23:46 -113.431705 1.148699
BFGS: 2 16:23:46 -113.478837 0.217253
BFGS: 3 16:23:46 -113.480909 0.146717
BFGS: 4 16:23:46 -113.482077 0.143281
BFGS: 5 16:23:46 -113.483385 0.130170
BFGS: 6 16:23:46 -113.485973 0.150828
BFGS: 7 16:23:46 -113.488844 0.192557
BFGS: 8 16:23:46 -113.490798 0.088167
BFGS: 9 16:23:47 -113.491370 0.053381
BFGS: 10 16:23:47 -113.491488 0.051562
BFGS: 11 16:23:47 -113.491567 0.047705
BFGS: 12 16:23:47 -113.491754 0.037459
BFGS: 13 16:23:47 -113.491994 0.036312
BFGS: 14 16:23:47 -113.492207 0.027662
BFGS: 15 16:23:47 -113.492285 0.009542
BFGS: 16 16:23:47 -113.492297 0.003103
BFGS: 17 16:23:47 -113.492298 0.001421
BFGS: 18 16:23:47 -113.492298 0.001330
BFGS: 19 16:23:47 -113.492298 0.001227
BFGS: 20 16:23:47 -113.492298 0.001157
BFGS: 21 16:23:47 -113.492299 0.001437
BFGS: 22 16:23:47 -113.492299 0.001158
BFGS: 23 16:23:47 -113.492299 0.000441
BFGS: 24 16:23:47 -113.492299 0.000130
BFGS: 25 16:23:47 -113.492299 0.000129
BFGS: 26 16:23:47 -113.492299 0.000124
BFGS: 27 16:23:47 -113.492299 0.000106
BFGS: 28 16:23:47 -113.492299 0.000075
BFGS: 29 16:23:47 -113.492299 0.000057
BFGS: 30 16:23:47 -113.492299 0.000024
BFGS: 31 16:23:47 -113.492299 0.000004
BFGS: 32 16:23:47 -113.492299 0.000000
BFGS: 33 16:23:47 -113.492299 0.000000
BFGS: 34 16:23:48 -113.492299 0.000000
BFGS: 35 16:23:48 -113.492299 0.000000
Minimization converged after 35 steps.
Maximum force component: 3.0730952921276272e-09 eV/Angstrom
Maximum stress component: 1.7597585641395838e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[5.64866072e-02 4.27449584e-35 1.24543015e-01]
[9.43513393e-01 3.03964148e-34 8.75456985e-01]
[5.56486607e-01 5.00000000e-01 1.24543015e-01]
[4.43513393e-01 5.00000000e-01 8.75456985e-01]
[5.58844424e-01 1.89977593e-35 3.45112320e-01]
[4.41155576e-01 2.65968630e-34 6.54887680e-01]
[5.88444236e-02 5.00000000e-01 3.45112320e-01]
[9.41155576e-01 5.00000000e-01 6.54887680e-01]
[2.14030550e-01 3.79955185e-35 9.40926781e-01]
[7.85969450e-01 2.13724792e-34 5.90732190e-02]
[7.14030550e-01 5.00000000e-01 9.40926781e-01]
[2.85969450e-01 5.00000000e-01 5.90732190e-02]
[7.25909370e-01 1.13986556e-34 4.18339748e-01]
[2.74090630e-01 1.51982074e-34 5.81660252e-01]
[2.25909370e-01 5.00000000e-01 4.18339748e-01]
[7.74090630e-01 5.00000000e-01 5.81660252e-01]]
cellpar = Cell([[9.159891634217093, -4.630523339440268e-19, -0.014529078761799989], [-1.270756150789448e-19, 2.5344172400475684, 3.4733107282784663e-19], [0.4993980449514225, 5.418658048853506e-19, 4.137914146876446]])
forces = [[ 1.38633688e-11 2.19808156e-28 1.61104793e-09]
[-1.38633688e-11 -2.20058069e-28 -1.61104793e-09]
[ 1.38633688e-11 2.19808156e-28 1.61104793e-09]
[-1.38633688e-11 -2.20058069e-28 -1.61104793e-09]
[ 2.36421906e-09 -2.82711468e-28 -1.19472669e-09]
[-2.36421906e-09 2.82711468e-28 1.19472669e-09]
[ 2.36421906e-09 -2.82711468e-28 -1.19472669e-09]
[-2.36421906e-09 2.82711468e-28 1.19472669e-09]
[ 2.29296915e-10 -2.33972949e-28 -1.62327517e-09]
[-2.29296915e-10 2.33972949e-28 1.62327517e-09]
[ 2.29296915e-10 -2.33972949e-28 -1.62327517e-09]
[-2.29296915e-10 2.33972949e-28 1.62327517e-09]
[-3.07309529e-09 -4.22382121e-29 -1.43711064e-09]
[ 3.07309529e-09 4.22382121e-29 1.43711064e-09]
[-3.07309529e-09 -4.22382121e-29 -1.43711064e-09]
[ 3.07309529e-09 4.22382121e-29 1.43711064e-09]]
stress = [ 1.17445125e-11 -1.75975856e-10 -7.08827291e-11 -3.12132884e-31
-4.65435747e-12 1.26078585e-30]
energy per atom = -7.093268700960937
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0