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_Tersoff_1994_SiC__MO_794973922560_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 12:37:27 -76.804794 0.993983
BFGS: 1 12:37:27 -76.843175 0.931802
BFGS: 2 12:37:27 -76.961720 0.750701
BFGS: 3 12:37:27 -77.057938 0.591095
BFGS: 4 12:37:27 -77.131313 0.424249
BFGS: 5 12:37:27 -77.180362 0.247868
BFGS: 6 12:37:27 -77.203698 0.105553
BFGS: 7 12:37:27 -77.205717 0.045128
BFGS: 8 12:37:27 -77.205856 0.027890
BFGS: 9 12:37:27 -77.205993 0.008733
BFGS: 10 12:37:27 -77.205995 0.008310
BFGS: 11 12:37:27 -77.206002 0.007620
BFGS: 12 12:37:27 -77.206007 0.010093
BFGS: 13 12:37:27 -77.206015 0.008199
BFGS: 14 12:37:27 -77.206017 0.003140
BFGS: 15 12:37:27 -77.206017 0.000322
BFGS: 16 12:37:27 -77.206017 0.000039
BFGS: 17 12:37:27 -77.206017 0.000026
BFGS: 18 12:37:27 -77.206017 0.000014
BFGS: 19 12:37:27 -77.206017 0.000003
BFGS: 20 12:37:27 -77.206017 0.000001
BFGS: 21 12:37:27 -77.206017 0.000000
BFGS: 22 12:37:27 -77.206017 0.000000
Minimization converged after 22 steps.
Maximum force component: 2.690223661894198e-09 eV/Angstrom
Maximum stress component: 3.72610922306828e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[1.97464832e-35 1.81170030e-35 1.25110000e-01]
[0.00000000e+00 0.00000000e+00 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]
[2.85354889e-38 0.00000000e+00 1.10000261e-04]
[3.33105999e-37 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([[3.0261292072955697, -7.213918189268282e-19, 3.06601644451826e-36], [-1.5130646036477848, 2.6207047686520286, 6.412750312580018e-36], [1.4113602877580558e-35, 4.39582337116084e-35, 14.824944906981624]])
forces = [[ 1.61006534e-45 5.01471021e-45 1.69121451e-09]
[ 1.61006534e-45 5.01471021e-45 1.69121451e-09]
[ 4.97332297e-31 -1.72280961e-31 -2.54353470e-09]
[-5.47065527e-31 2.58421442e-31 -2.54353470e-09]
[-3.97865838e-31 6.89123845e-31 1.88876142e-09]
[ 7.95731675e-31 5.60027738e-45 1.88876142e-09]
[-9.94664594e-32 -1.72280961e-31 2.69022366e-09]
[-3.97865838e-31 7.97702031e-45 2.69022366e-09]
[-9.94664594e-32 -7.53881439e-45 -2.54247839e-09]
[-7.95731675e-31 1.72280961e-31 -2.54247839e-09]
[-4.97332297e-32 8.61404807e-32 -1.18419248e-09]
[ 3.97865838e-31 -3.51140704e-45 -1.18419248e-09]]
stress = [ 2.05972096e-11 2.05972096e-11 -3.72610922e-11 7.15511945e-44
2.47862260e-44 -2.04424697e-27]
energy per atom = -6.4338347875340345
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0