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:
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004
==== 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 11:36:30 -76.052730 0.251874
BFGS: 1 11:36:30 -76.055358 0.220892
BFGS: 2 11:36:30 -76.059617 0.155357
BFGS: 3 11:36:30 -76.063248 0.213375
BFGS: 4 11:36:30 -76.067489 0.207538
BFGS: 5 11:36:30 -76.069201 0.104701
BFGS: 6 11:36:30 -76.069805 0.049126
BFGS: 7 11:36:30 -76.070007 0.036045
BFGS: 8 11:36:30 -76.070067 0.011379
BFGS: 9 11:36:30 -76.070075 0.006575
BFGS: 10 11:36:30 -76.070076 0.005462
BFGS: 11 11:36:30 -76.070079 0.004294
BFGS: 12 11:36:30 -76.070083 0.007009
BFGS: 13 11:36:30 -76.070086 0.006105
BFGS: 14 11:36:30 -76.070088 0.002414
BFGS: 15 11:36:30 -76.070088 0.000323
BFGS: 16 11:36:30 -76.070088 0.000022
BFGS: 17 11:36:30 -76.070088 0.000014
BFGS: 18 11:36:30 -76.070088 0.000009
BFGS: 19 11:36:30 -76.070088 0.000002
BFGS: 20 11:36:30 -76.070088 0.000000
BFGS: 21 11:36:30 -76.070088 0.000000
BFGS: 22 11:36:30 -76.070088 0.000000
Minimization converged after 22 steps.
Maximum force component: 6.937455185220721e-09 eV/Angstrom
Maximum stress component: 1.3078596192780875e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[3.91007992e-36 0.00000000e+00 1.25110000e-01]
[0.00000000e+00 2.74719167e-35 6.25110000e-01]
[3.33333333e-01 6.66666667e-01 7.91776667e-01]
[6.66666667e-01 3.33333333e-01 2.91776667e-01]
[3.33333333e-01 6.66666667e-01 4.58443334e-01]
[6.66666667e-01 3.33333333e-01 9.58443334e-01]
[0.00000000e+00 1.96530234e-37 1.10000271e-04]
[0.00000000e+00 0.00000000e+00 5.00110000e-01]
[3.33333333e-01 6.66666667e-01 6.66776667e-01]
[6.66666667e-01 3.33333333e-01 1.66776667e-01]
[3.33333333e-01 6.66666667e-01 3.33443334e-01]
[6.66666667e-01 3.33333333e-01 8.33443334e-01]]
cellpar = Cell([[3.0825103848796074, 5.865348565771128e-19, -3.84439883980352e-37], [-1.5412551924398037, 2.669532300735087, -6.3590453383291125e-37], [-2.5530887151619794e-36, -2.5402882122065204e-36, 15.101155139171897]])
forces = [[-9.11876975e-31 1.75490806e-31 1.15716006e-09]
[ 8.10557311e-31 -7.01963222e-31 1.15716006e-09]
[ 1.04360636e-46 1.03837399e-46 -6.17278256e-10]
[-1.01319664e-31 1.75490806e-31 -6.17278256e-10]
[ 2.02639328e-31 3.50981611e-31 6.93745519e-09]
[ 1.82375395e-30 3.50981611e-31 6.93745519e-09]
[ 8.10557311e-31 4.55885309e-46 -2.70916728e-09]
[-4.05278655e-31 7.01963222e-31 -2.70916728e-09]
[ 6.07917983e-31 3.50981611e-31 7.52098148e-10]
[ 2.02639328e-31 3.50981611e-31 7.52098148e-10]
[-3.03958992e-31 -1.75490806e-31 -5.52026871e-09]
[ 9.36636705e-46 -3.50981611e-31 -5.52026871e-09]]
stress = [ 5.97710468e-11 5.97710468e-11 -1.30785962e-10 -2.03837391e-34
-3.53056717e-34 -8.24026695e-27]
energy per atom = -6.339174030322799
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0