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:
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002
==== 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 15:24:23 -63.649182 1.0682
BFGS: 1 15:24:23 -63.672121 0.4038
BFGS: 2 15:24:23 -63.678732 0.3150
BFGS: 3 15:24:23 -63.699927 0.2354
BFGS: 4 15:24:23 -63.701924 0.1814
BFGS: 5 15:24:23 -63.704098 0.1201
BFGS: 6 15:24:23 -63.705188 0.1483
BFGS: 7 15:24:23 -63.706373 0.1077
BFGS: 8 15:24:23 -63.707096 0.0865
BFGS: 9 15:24:23 -63.707674 0.0610
BFGS: 10 15:24:23 -63.707936 0.0383
BFGS: 11 15:24:23 -63.708016 0.0351
BFGS: 12 15:24:23 -63.708052 0.0318
BFGS: 13 15:24:23 -63.708105 0.0242
BFGS: 14 15:24:23 -63.708166 0.0244
BFGS: 15 15:24:23 -63.708204 0.0157
BFGS: 16 15:24:23 -63.708212 0.0040
BFGS: 17 15:24:23 -63.708213 0.0006
BFGS: 18 15:24:23 -63.708213 0.0005
BFGS: 19 15:24:23 -63.708213 0.0004
BFGS: 20 15:24:23 -63.708213 0.0002
BFGS: 21 15:24:23 -63.708213 0.0001
BFGS: 22 15:24:23 -63.708213 0.0000
BFGS: 23 15:24:23 -63.708213 0.0000
BFGS: 24 15:24:23 -63.708213 0.0000
BFGS: 25 15:24:23 -63.708213 0.0000
BFGS: 26 15:24:23 -63.708213 0.0000
BFGS: 27 15:24:23 -63.708213 0.0000
BFGS: 28 15:24:23 -63.708213 0.0000
BFGS: 29 15:24:23 -63.708213 0.0000
Minimization converged after 29 steps.
Maximum force component: 4.726956270850735e-09 eV/Angstrom
Maximum stress component: 1.7591842305966764e-10 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 1.50633215e-01]
[3.33333330e-01 6.66666670e-01 7.48508864e-01]
[9.99999997e-01 3.33333328e-09 5.47978292e-01]
[9.99999997e-01 3.33333328e-09 9.50630150e-01]
[6.66666663e-01 3.33333337e-01 3.49355891e-01]
[3.33333330e-01 6.66666670e-01 1.83177294e-03]
[3.33333330e-01 6.66666670e-01 5.99478095e-01]
[9.99999997e-01 3.33333328e-09 3.99514736e-01]
[9.99999997e-01 3.33333328e-09 8.01223330e-01]
[6.66666663e-01 3.33333337e-01 2.00793139e-01]]
cellpar = Cell([[3.067167406815616, 2.70238874675209e-18, -5.708366221432666e-41], [-1.533583703407808, 2.6562448919619626, -1.1445364318367571e-40], [-2.3631182923506386e-40, 1.394611759891294e-37, 12.707867952991533]])
forces = [[-4.46037568e-50 2.63232374e-47 2.39860465e-09]
[ 8.06522819e-31 -6.98469250e-31 -4.72695627e-09]
[-2.01630705e-31 3.86091081e-47 3.53429552e-09]
[-2.01630705e-31 -1.83425499e-47 -1.65520718e-09]
[-4.89566898e-50 2.88921530e-47 2.63268729e-09]
[-2.01630705e-31 -6.30440404e-48 -5.58277036e-10]
[ 2.01630705e-31 -3.89099110e-47 -3.56170504e-09]
[-6.33681971e-50 3.73972108e-47 3.40767825e-09]
[-1.61304564e-30 1.39693850e-30 -3.37866124e-09]
[-3.54720788e-50 2.09341100e-47 1.90754096e-09]]
stress = [ 2.81660138e-12 2.81660138e-12 1.75918423e-10 5.87513818e-47
2.03628292e-47 -8.23158061e-28]
energy per atom = -6.370821296959244
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0