element(s):
['C']
AFLOW prototype label:
A_cI16_229_f
Parameter names:
['a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8764', '0.16261302']
model name:
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.16261302 0.16261302 0.16261302]]
spacegroup = 229
cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]]
=========================================
Step Time Energy fmax
BFGS: 0 15:42:31 -35.084188 17.101826
BFGS: 1 15:42:31 -52.149071 20.835537
BFGS: 2 15:42:31 -67.180812 12.200565
BFGS: 3 15:42:31 -70.293623 9.427717
BFGS: 4 15:42:31 -71.652220 8.246957
BFGS: 5 15:42:31 -72.823154 7.478963
BFGS: 6 15:42:31 -73.915507 6.893070
BFGS: 7 15:42:31 -74.947825 6.407588
BFGS: 8 15:42:31 -75.924128 5.982405
BFGS: 9 15:42:31 -76.845654 5.595722
BFGS: 10 15:42:31 -77.713385 5.235446
BFGS: 11 15:42:31 -78.528516 4.894850
BFGS: 12 15:42:31 -79.292445 4.570170
BFGS: 13 15:42:31 -80.006692 4.259262
BFGS: 14 15:42:31 -80.672843 3.960855
BFGS: 15 15:42:31 -81.292501 3.674151
BFGS: 16 15:42:31 -81.867268 3.398603
BFGS: 17 15:42:31 -82.398732 3.133795
BFGS: 18 15:42:31 -82.888457 2.879387
BFGS: 19 15:42:31 -83.337983 2.635073
BFGS: 20 15:42:31 -83.748818 2.400568
BFGS: 21 15:42:31 -84.122440 2.175601
BFGS: 22 15:42:31 -84.460296 1.959905
BFGS: 23 15:42:31 -84.763801 1.753217
BFGS: 24 15:42:31 -85.034334 1.555278
BFGS: 25 15:42:31 -85.273243 1.365829
BFGS: 26 15:42:31 -85.481844 1.184614
BFGS: 27 15:42:31 -85.661415 1.011375
BFGS: 28 15:42:31 -85.813205 0.845853
BFGS: 29 15:42:31 -85.938427 0.687787
BFGS: 30 15:42:31 -86.038261 0.536904
BFGS: 31 15:42:31 -86.113855 0.392916
BFGS: 32 15:42:31 -86.166324 0.255495
BFGS: 33 15:42:31 -86.196751 0.124202
BFGS: 34 15:42:31 -86.206182 0.008090
BFGS: 35 15:42:31 -86.206203 0.003270
BFGS: 36 15:42:31 -86.206203 0.001578
BFGS: 37 15:42:31 -86.206203 0.000088
BFGS: 38 15:42:31 -86.206203 0.000003
BFGS: 39 15:42:31 -86.206203 0.000000
BFGS: 40 15:42:31 -86.206203 0.000000
Minimization converged after 40 steps.
Maximum force component: 5.005719497354325e-09 eV/Angstrom
Maximum stress component: 4.164795091948338e-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 = [[0.16405015 0.16405015 0.16405015]
[0.83594985 0.83594985 0.16405015]
[0.83594985 0.16405015 0.83594985]
[0.16405015 0.83594985 0.83594985]
[0.16405015 0.16405015 0.83594985]
[0.83594985 0.83594985 0.83594985]
[0.16405015 0.83594985 0.16405015]
[0.83594985 0.16405015 0.16405015]
[0.66405015 0.66405015 0.66405015]
[0.33594985 0.33594985 0.66405015]
[0.33594985 0.66405015 0.33594985]
[0.66405015 0.33594985 0.33594985]
[0.66405015 0.66405015 0.33594985]
[0.33594985 0.33594985 0.33594985]
[0.66405015 0.33594985 0.66405015]
[0.33594985 0.66405015 0.66405015]]
cellpar = Cell([[5.3825179776885825, -2.0536151344984435e-32, 1.2984526859651955e-34], [-1.0897069106484277e-32, 5.3825179776885825, -2.4386621368195574e-18], [5.735198425088878e-34, -2.43866213681956e-18, 5.3825179776885825]])
forces = [[-5.0057195e-09 -5.0057195e-09 -5.0057195e-09]
[ 5.0057195e-09 5.0057195e-09 -5.0057195e-09]
[ 5.0057195e-09 -5.0057195e-09 5.0057195e-09]
[-5.0057195e-09 5.0057195e-09 5.0057195e-09]
[-5.0057195e-09 -5.0057195e-09 5.0057195e-09]
[ 5.0057195e-09 5.0057195e-09 5.0057195e-09]
[-5.0057195e-09 5.0057195e-09 -5.0057195e-09]
[ 5.0057195e-09 -5.0057195e-09 -5.0057195e-09]
[-5.0057195e-09 -5.0057195e-09 -5.0057195e-09]
[ 5.0057195e-09 5.0057195e-09 -5.0057195e-09]
[ 5.0057195e-09 -5.0057195e-09 5.0057195e-09]
[-5.0057195e-09 5.0057195e-09 5.0057195e-09]
[-5.0057195e-09 -5.0057195e-09 5.0057195e-09]
[ 5.0057195e-09 5.0057195e-09 5.0057195e-09]
[-5.0057195e-09 5.0057195e-09 -5.0057195e-09]
[ 5.0057195e-09 -5.0057195e-09 -5.0057195e-09]]
stress = [ 4.16479509e-10 4.16479509e-10 4.16479509e-10 -2.95583443e-27
-1.70180374e-33 5.86007457e-51]
energy per atom = -5.387887683749329
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0