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_ErhartAlbe_2005SiII_SiC__MO_408791041969_004
==== 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 16:23:47 -110.426005 2.298000
BFGS: 1 16:23:47 -110.483402 2.065609
BFGS: 2 16:23:47 -110.581613 0.568065
BFGS: 3 16:23:47 -110.588488 0.538276
BFGS: 4 16:23:47 -110.615894 0.390893
BFGS: 5 16:23:47 -110.637171 0.353906
BFGS: 6 16:23:48 -110.654103 0.303281
BFGS: 7 16:23:48 -110.664461 0.156972
BFGS: 8 16:23:48 -110.666069 0.062528
BFGS: 9 16:23:48 -110.666307 0.060330
BFGS: 10 16:23:48 -110.666650 0.058070
BFGS: 11 16:23:48 -110.667117 0.069512
BFGS: 12 16:23:48 -110.667947 0.083204
BFGS: 13 16:23:48 -110.668571 0.053587
BFGS: 14 16:23:48 -110.668785 0.017173
BFGS: 15 16:23:48 -110.668813 0.015557
BFGS: 16 16:23:48 -110.668821 0.014160
BFGS: 17 16:23:48 -110.668839 0.010870
BFGS: 18 16:23:48 -110.668865 0.009152
BFGS: 19 16:23:48 -110.668889 0.006703
BFGS: 20 16:23:48 -110.668898 0.002215
BFGS: 21 16:23:48 -110.668900 0.000492
BFGS: 22 16:23:48 -110.668900 0.000167
BFGS: 23 16:23:49 -110.668900 0.000182
BFGS: 24 16:23:49 -110.668900 0.000184
BFGS: 25 16:23:49 -110.668900 0.000163
BFGS: 26 16:23:49 -110.668900 0.000132
BFGS: 27 16:23:49 -110.668900 0.000104
BFGS: 28 16:23:49 -110.668900 0.000039
BFGS: 29 16:23:49 -110.668900 0.000005
BFGS: 30 16:23:49 -110.668900 0.000001
BFGS: 31 16:23:49 -110.668900 0.000000
BFGS: 32 16:23:49 -110.668900 0.000000
BFGS: 33 16:23:49 -110.668900 0.000000
BFGS: 34 16:23:49 -110.668900 0.000000
Minimization converged after 34 steps.
Maximum force component: 2.7383769279909495e-09 eV/Angstrom
Maximum stress component: 1.990364875684135e-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 = [[5.58606670e-02 2.35185439e-35 1.19926466e-01]
[9.44139333e-01 2.06963187e-34 8.80073534e-01]
[5.55860667e-01 5.00000000e-01 1.19926466e-01]
[4.44139333e-01 5.00000000e-01 8.80073534e-01]
[5.57356320e-01 9.40741758e-35 3.45122259e-01]
[4.42643680e-01 3.76296703e-35 6.54877741e-01]
[5.73563200e-02 5.00000000e-01 3.45122259e-01]
[9.42643680e-01 5.00000000e-01 6.54877741e-01]
[2.15435018e-01 1.50518681e-34 9.43920518e-01]
[7.84564982e-01 1.17592720e-36 5.60794819e-02]
[7.15435018e-01 5.00000000e-01 9.43920518e-01]
[2.84564982e-01 5.00000000e-01 5.60794819e-02]
[7.28481641e-01 3.76296703e-35 4.19621198e-01]
[2.71518359e-01 1.22296429e-34 5.80378802e-01]
[2.28481641e-01 5.00000000e-01 4.19621198e-01]
[7.71518359e-01 5.00000000e-01 5.80378802e-01]]
cellpar = Cell([[9.193511782242323, 3.80465713455441e-22, 0.0740129435787948], [1.5624704058166398e-21, 2.559057690541963, 2.1222658341273707e-19], [0.5408920364535834, 3.4900562758746616e-19, 4.135012985075157]])
forces = [[ 1.21810895e-12 -2.02950947e-28 -2.40217218e-09]
[-1.21810895e-12 2.02824776e-28 2.40217218e-09]
[ 1.21810895e-12 -2.02950947e-28 -2.40217218e-09]
[-1.21810895e-12 2.02840547e-28 2.40217218e-09]
[-7.42993125e-10 2.31829404e-28 2.73837693e-09]
[ 7.42993125e-10 -2.31829404e-28 -2.73837693e-09]
[-7.42993125e-10 2.31829404e-28 2.73837693e-09]
[ 7.42993125e-10 -2.31829404e-28 -2.73837693e-09]
[-1.57823410e-09 1.21204942e-28 1.42268133e-09]
[ 1.57823410e-09 -1.21141856e-28 -1.42268133e-09]
[-1.57823410e-09 1.21204942e-28 1.42268133e-09]
[ 1.57823410e-09 -1.21078771e-28 -1.42268133e-09]
[-2.97501232e-10 -4.80218728e-29 -5.70648986e-10]
[ 2.97501232e-10 4.81953583e-29 5.70648986e-10]
[-2.97501232e-10 -4.80218728e-29 -5.70648986e-10]
[ 2.97501232e-10 4.81480440e-29 5.70648986e-10]]
stress = [-6.57707472e-11 -5.50712893e-11 1.99036488e-10 1.33800662e-32
-2.58613512e-11 3.78904229e-32]
energy per atom = -6.916806223102767
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0