element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP10_156_2a2bc_2a2bc
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0942', '4.090201', '0.15006489', '0.75008767', '0.00011035469', '0.59980949', '0.54971634', '0.9503951', '0.39975113', '0.80010106', '0.34996937', '0.19994208']
model name:
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[3.3333333e-01 6.6666667e-01 1.5006489e-01]
[3.3333333e-01 6.6666667e-01 7.5008767e-01]
[0.0000000e+00 0.0000000e+00 5.4971634e-01]
[0.0000000e+00 0.0000000e+00 9.5039510e-01]
[6.6666667e-01 3.3333333e-01 3.4996937e-01]
[3.3333333e-01 6.6666667e-01 1.1035469e-04]
[3.3333333e-01 6.6666667e-01 5.9980949e-01]
[0.0000000e+00 0.0000000e+00 3.9975113e-01]
[0.0000000e+00 0.0000000e+00 8.0010106e-01]
[6.6666667e-01 3.3333333e-01 1.9994208e-01]]
spacegroup = 156
cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 12.6559]]
=========================================
Step Time Energy fmax
BFGS: 0 15:24:41 -63.271870 0.3148
BFGS: 1 15:24:41 -63.276462 0.2903
BFGS: 2 15:24:41 -63.293773 0.4057
BFGS: 3 15:24:41 -63.299245 0.3337
BFGS: 4 15:24:41 -63.303334 0.1039
BFGS: 5 15:24:41 -63.303847 0.0754
BFGS: 6 15:24:41 -63.304167 0.0454
BFGS: 7 15:24:41 -63.304303 0.0365
BFGS: 8 15:24:41 -63.304417 0.0409
BFGS: 9 15:24:41 -63.304502 0.0357
BFGS: 10 15:24:41 -63.304545 0.0153
BFGS: 11 15:24:41 -63.304555 0.0059
BFGS: 12 15:24:41 -63.304557 0.0066
BFGS: 13 15:24:41 -63.304561 0.0070
BFGS: 14 15:24:41 -63.304568 0.0102
BFGS: 15 15:24:41 -63.304576 0.0111
BFGS: 16 15:24:41 -63.304582 0.0066
BFGS: 17 15:24:41 -63.304583 0.0016
BFGS: 18 15:24:41 -63.304584 0.0003
BFGS: 19 15:24:41 -63.304584 0.0002
BFGS: 20 15:24:41 -63.304584 0.0001
BFGS: 21 15:24:41 -63.304584 0.0001
BFGS: 22 15:24:41 -63.304584 0.0001
BFGS: 23 15:24:41 -63.304584 0.0001
BFGS: 24 15:24:41 -63.304584 0.0000
BFGS: 25 15:24:41 -63.304584 0.0000
BFGS: 26 15:24:41 -63.304584 0.0000
BFGS: 27 15:24:41 -63.304584 0.0000
BFGS: 28 15:24:41 -63.304584 0.0000
Minimization converged after 28 steps.
Maximum force component: 7.180885219781885e-09 eV/Angstrom
Maximum stress component: 4.889481240610053e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[3.33333330e-01 6.66666670e-01 1.49401611e-01]
[3.33333330e-01 6.66666670e-01 7.50423601e-01]
[9.99999997e-01 3.33333328e-09 5.51017560e-01]
[9.99999997e-01 3.33333328e-09 9.49206340e-01]
[6.66666663e-01 3.33333337e-01 3.50167174e-01]
[3.33333330e-01 6.66666670e-01 9.98905458e-01]
[3.33333330e-01 6.66666670e-01 6.00816078e-01]
[9.99999997e-01 3.33333328e-09 4.00633976e-01]
[9.99999997e-01 3.33333328e-09 7.99501373e-01]
[6.66666663e-01 3.33333337e-01 1.99874315e-01]]
cellpar = Cell([[3.076489227737895, -2.1624986197462784e-18, -1.855426327862677e-40], [-1.5382446138689474, 2.664317825690185, 2.0226822684045446e-38], [-7.580251102359269e-40, -2.117253817466525e-39, 12.555898168702608]])
forces = [[-4.04487013e-31 3.50296029e-31 -9.22302235e-11]
[ 2.71452184e-49 7.58198065e-49 -4.49632331e-09]
[-1.90594859e-49 -5.32353992e-49 3.15700577e-09]
[-7.83693587e-31 7.00592057e-31 3.18626769e-09]
[ 4.04487013e-31 -3.50296029e-31 1.43761536e-09]
[-7.33132711e-31 7.00592057e-31 5.99307473e-09]
[ 2.02243506e-31 -8.61801571e-49 4.26767732e-09]
[ 3.03365260e-31 -3.50296029e-31 -1.84808002e-10]
[-1.01121753e-31 1.28196524e-48 -7.18088522e-09]
[-4.04487013e-31 3.50296029e-31 -6.08738215e-09]]
stress = [ 4.49214415e-12 4.49214415e-12 -4.88948124e-11 -1.28964449e-47
-4.59839625e-48 -1.09852997e-27]
energy per atom = -6.330458359919611
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0