element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP12_186_a2b_a2b
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977']
model name:
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.2540823e-01]
[3.3333333e-01 6.6666667e-01 7.9179857e-01]
[3.3333333e-01 6.6666667e-01 4.5829706e-01]
[0.0000000e+00 0.0000000e+00 6.1691626e-05]
[3.3333333e-01 6.6666667e-01 6.6680468e-01]
[3.3333333e-01 6.6666667e-01 3.3328977e-01]]
spacegroup = 186
cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]]
=========================================
Step Time Energy fmax
BFGS: 0 11:36:28 -75.933992 0.275735
BFGS: 1 11:36:28 -75.939214 0.251459
BFGS: 2 11:36:28 -75.950095 0.197490
BFGS: 3 11:36:28 -75.954447 0.172482
BFGS: 4 11:36:28 -75.960112 0.120537
BFGS: 5 11:36:28 -75.963068 0.177780
BFGS: 6 11:36:28 -75.965350 0.139329
BFGS: 7 11:36:28 -75.966137 0.050144
BFGS: 8 11:36:28 -75.966246 0.008997
BFGS: 9 11:36:28 -75.966250 0.000896
BFGS: 10 11:36:28 -75.966250 0.000893
BFGS: 11 11:36:28 -75.966250 0.000887
BFGS: 12 11:36:28 -75.966250 0.000800
BFGS: 13 11:36:28 -75.966251 0.000777
BFGS: 14 11:36:28 -75.966251 0.000835
BFGS: 15 11:36:28 -75.966251 0.000569
BFGS: 16 11:36:28 -75.966251 0.000463
BFGS: 17 11:36:28 -75.966251 0.000202
BFGS: 18 11:36:28 -75.966251 0.000037
BFGS: 19 11:36:28 -75.966251 0.000008
BFGS: 20 11:36:28 -75.966251 0.000001
BFGS: 21 11:36:28 -75.966251 0.000000
BFGS: 22 11:36:28 -75.966251 0.000000
Minimization converged after 22 steps.
Maximum force component: 6.355920290079807e-09 eV/Angstrom
Maximum stress component: 3.522131226987701e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[1.96464825e-36 0.00000000e+00 1.24924448e-01]
[7.90174037e-36 0.00000000e+00 6.24924448e-01]
[3.33333333e-01 6.66666667e-01 7.91532366e-01]
[6.66666667e-01 3.33333333e-01 2.91532366e-01]
[3.33333333e-01 6.66666667e-01 4.58790861e-01]
[6.66666667e-01 3.33333333e-01 9.58790861e-01]
[5.28470233e-36 0.00000000e+00 2.97432765e-04]
[0.00000000e+00 2.38055970e-36 5.00297433e-01]
[3.33333333e-01 6.66666667e-01 6.66378153e-01]
[6.66666667e-01 3.33333333e-01 1.66378153e-01]
[3.33333333e-01 6.66666667e-01 3.33736740e-01]
[6.66666667e-01 3.33333333e-01 8.33736740e-01]]
cellpar = Cell([[3.0766832234224473, 4.590863270434029e-19, -5.347702058306988e-37], [-1.5383416117112236, 2.6644858308812336, -6.420252604425879e-37], [-3.2486155284528125e-36, -6.444600119278755e-36, 15.095618368371953]])
forces = [[-3.03384389e-31 1.75159059e-31 -1.66631409e-09]
[ 8.84871135e-31 -1.31369294e-31 -1.66631409e-09]
[-2.02256259e-31 -2.71349071e-45 6.35592029e-09]
[ 1.01128130e-31 -1.75159059e-31 6.35592029e-09]
[ 8.24305733e-46 1.63525686e-45 -3.83037163e-09]
[-7.58460973e-32 -4.37897647e-32 -3.83037163e-09]
[-8.84871135e-32 -2.18948823e-32 -5.78271719e-09]
[ 1.24445547e-45 2.46874947e-45 -5.78271719e-09]
[-5.68845730e-31 2.84633470e-31 2.29253030e-09]
[-1.01128130e-31 5.25477176e-31 2.29253030e-09]
[-3.03384389e-31 1.75159059e-31 2.63095495e-09]
[ 3.53948454e-31 -8.75795294e-32 2.63095495e-09]]
stress = [ 1.70115659e-10 1.70115659e-10 -3.52213123e-10 8.17193435e-34
-5.54028630e-44 -3.72186965e-26]
energy per atom = -6.3305209003154355
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0