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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 11:35:05 -76.037865 0.228008
BFGS: 1 11:35:05 -76.040397 0.180509
BFGS: 2 11:35:05 -76.042430 0.147852
BFGS: 3 11:35:06 -76.046550 0.196872
BFGS: 4 11:35:06 -76.049010 0.183287
BFGS: 5 11:35:06 -76.050310 0.088162
BFGS: 6 11:35:06 -76.050796 0.052248
BFGS: 7 11:35:06 -76.051025 0.039248
BFGS: 8 11:35:06 -76.051089 0.013480
BFGS: 9 11:35:06 -76.051099 0.008793
BFGS: 10 11:35:06 -76.051102 0.007643
BFGS: 11 11:35:06 -76.051108 0.008227
BFGS: 12 11:35:06 -76.051118 0.013262
BFGS: 13 11:35:06 -76.051129 0.012328
BFGS: 14 11:35:06 -76.051135 0.005479
BFGS: 15 11:35:06 -76.051136 0.000877
BFGS: 16 11:35:06 -76.051136 0.000037
BFGS: 17 11:35:06 -76.051136 0.000006
BFGS: 18 11:35:06 -76.051136 0.000002
BFGS: 19 11:35:06 -76.051136 0.000001
BFGS: 20 11:35:06 -76.051136 0.000001
BFGS: 21 11:35:06 -76.051136 0.000001
BFGS: 22 11:35:06 -76.051136 0.000001
BFGS: 23 11:35:06 -76.051136 0.000000
BFGS: 24 11:35:06 -76.051136 0.000000
BFGS: 25 11:35:06 -76.051136 0.000000
BFGS: 26 11:35:06 -76.051136 0.000000
BFGS: 27 11:35:06 -76.051136 0.000000
BFGS: 28 11:35:06 -76.051136 0.000000
BFGS: 29 11:35:06 -76.051136 0.000000
BFGS: 30 11:35:06 -76.051136 0.000000
BFGS: 31 11:35:06 -76.051136 0.000000
BFGS: 32 11:35:06 -76.051136 0.000000
BFGS: 33 11:35:06 -76.051136 0.000000
BFGS: 34 11:35:06 -76.051136 0.000000
Minimization converged after 34 steps.
Maximum force component: 9.539736384518539e-09 eV/Angstrom
Maximum stress component: 3.795094368882715e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 0.00000000e+00 1.25110000e-01]
[5.61491885e-36 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]
[2.44805930e-37 0.00000000e+00 1.10000303e-04]
[7.48462433e-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([[3.0846778117869444, 1.3046990983362958e-18, -8.132870394509148e-37], [-1.5423389058934722, 2.671409347497688, -1.546344543928221e-36], [-4.88516683218701e-36, -1.3086776186226432e-35, 15.111773320331805]])
forces = [[ 2.66151127e-31 -1.09758875e-31 -1.28810494e-09]
[ 4.16404308e-46 1.11549721e-45 -1.28810494e-09]
[ 8.36474970e-31 -4.39035499e-32 9.18245140e-09]
[-1.52086358e-31 2.63421300e-31 9.18245140e-09]
[-1.21669087e-30 7.02456799e-31 -5.06250292e-09]
[ 1.72364539e-30 -1.22929940e-30 -5.06250292e-09]
[-1.19134314e-30 3.07324849e-31 -9.53973638e-09]
[ 1.11529996e-30 -5.26842599e-31 -9.53973638e-09]
[ 1.01390905e-30 -3.51228399e-31 3.43217787e-09]
[-7.85779517e-31 3.07324849e-31 3.43217787e-09]
[ 1.26738632e-31 -2.19517750e-31 3.27571497e-09]
[ 5.06954527e-32 -8.78070998e-32 3.27571497e-09]]
stress = [-3.79509437e-11 -3.79509437e-11 3.28415073e-11 -1.01775521e-34
1.76280373e-34 -1.11850912e-26]
energy per atom = -6.33759463202831
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0