element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP8_186_ab_ab
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0934', '3.2733562', '0.00019436728', '0.18764075', '0.74957521', '0.93758968']
model name:
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'Si', 'Si']
representative atom coordinates =  [[0.0000000e+00 0.0000000e+00 1.9436728e-04]
 [3.3333333e-01 6.6666667e-01 7.4957521e-01]
 [0.0000000e+00 0.0000000e+00 1.8764075e-01]
 [3.3333333e-01 6.6666667e-01 9.3758968e-01]]
spacegroup =  186
cell =  [[3.0934, 0, 0], [-1.5467, 2.6789629840668, 0], [0, 0, 10.1258]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:12:14      -50.581019         0.296748
BFGS:    1 12:12:14      -50.586126         0.261706
BFGS:    2 12:12:14      -50.594079         0.220023
BFGS:    3 12:12:14      -50.597871         0.255294
BFGS:    4 12:12:14      -50.603599         0.128326
BFGS:    5 12:12:14      -50.604366         0.043272
BFGS:    6 12:12:14      -50.604514         0.018744
BFGS:    7 12:12:14      -50.604525         0.006149
BFGS:    8 12:12:14      -50.604527         0.003573
BFGS:    9 12:12:14      -50.604528         0.003602
BFGS:   10 12:12:14      -50.604529         0.003189
BFGS:   11 12:12:14      -50.604530         0.003384
BFGS:   12 12:12:14      -50.604531         0.002660
BFGS:   13 12:12:14      -50.604532         0.000982
BFGS:   14 12:12:14      -50.604532         0.000124
BFGS:   15 12:12:14      -50.604532         0.000009
BFGS:   16 12:12:14      -50.604532         0.000002
BFGS:   17 12:12:14      -50.604532         0.000000
BFGS:   18 12:12:15      -50.604532         0.000000
BFGS:   19 12:12:15      -50.604532         0.000000
Minimization converged after 19 steps.
Maximum force component: 4.383883256409149e-09 eV/Angstrom
Maximum stress component: 5.702979488332411e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
basis =  [[1.09744805e-36 0.00000000e+00 9.99872571e-01]
 [0.00000000e+00 3.45759926e-37 4.99872571e-01]
 [3.33333333e-01 6.66666667e-01 7.50262102e-01]
 [6.66666667e-01 3.33333333e-01 2.50262102e-01]
 [1.99049312e-36 1.88517658e-36 1.87673135e-01]
 [3.80903600e-36 0.00000000e+00 6.87673135e-01]
 [3.33333333e-01 6.66666667e-01 9.37192199e-01]
 [6.66666667e-01 3.33333333e-01 4.37192199e-01]]
cellpar =  Cell([[3.0740637161731827, 1.2681194725987887e-18, -2.963106197551298e-37], [-1.5370318580865914, 2.662217271057973, 8.080448572219917e-37], [-1.0379190112722427e-36, 3.179494594173604e-36, 10.063293723224108]])
forces =  [[-1.01042029e-31  1.75009927e-31  4.38388326e-09]
 [ 1.76823550e-31  4.37524818e-32  4.38388326e-09]
 [-5.05210143e-31  1.75009927e-31  5.16122811e-10]
 [ 5.55731157e-31 -2.62514891e-31  5.16122811e-10]
 [ 6.03516282e-47 -1.84877311e-46 -5.85147930e-10]
 [ 6.03516282e-47 -1.84877311e-46 -5.85147930e-10]
 [ 2.52605071e-31  2.62514891e-31 -4.31485769e-09]
 [ 5.05210143e-32  8.75049636e-32 -4.31485769e-09]]
stress =  [ 2.65940583e-11  2.65940583e-11 -5.70297949e-11 -3.06722443e-34
 -1.13206106e-45 -3.54306410e-28]
energy per atom =  -6.325566473437395
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0