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 12:37:50 -63.649182 1.068222
BFGS: 1 12:37:50 -63.672121 0.403764
BFGS: 2 12:37:50 -63.678732 0.314987
BFGS: 3 12:37:50 -63.699927 0.235389
BFGS: 4 12:37:50 -63.701924 0.181390
BFGS: 5 12:37:50 -63.704098 0.120109
BFGS: 6 12:37:50 -63.705188 0.148259
BFGS: 7 12:37:50 -63.706373 0.107654
BFGS: 8 12:37:50 -63.707096 0.086474
BFGS: 9 12:37:50 -63.707674 0.060960
BFGS: 10 12:37:50 -63.707936 0.038312
BFGS: 11 12:37:50 -63.708016 0.035098
BFGS: 12 12:37:50 -63.708052 0.031757
BFGS: 13 12:37:50 -63.708105 0.024210
BFGS: 14 12:37:50 -63.708166 0.024435
BFGS: 15 12:37:50 -63.708204 0.015720
BFGS: 16 12:37:51 -63.708212 0.004018
BFGS: 17 12:37:51 -63.708213 0.000570
BFGS: 18 12:37:51 -63.708213 0.000461
BFGS: 19 12:37:51 -63.708213 0.000352
BFGS: 20 12:37:51 -63.708213 0.000218
BFGS: 21 12:37:51 -63.708213 0.000095
BFGS: 22 12:37:51 -63.708213 0.000022
BFGS: 23 12:37:51 -63.708213 0.000008
BFGS: 24 12:37:51 -63.708213 0.000004
BFGS: 25 12:37:51 -63.708213 0.000002
BFGS: 26 12:37:51 -63.708213 0.000000
BFGS: 27 12:37:51 -63.708213 0.000000
BFGS: 28 12:37:51 -63.708213 0.000000
BFGS: 29 12:37:51 -63.708213 0.000000
Minimization converged after 29 steps.
Maximum force component: 4.7269257674731335e-09 eV/Angstrom
Maximum stress component: 1.7591885628446623e-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([[3.067167406815618, 2.636249534164966e-18, 7.079047058864323e-39], [-1.533583703407809, 2.656244891961963, 1.5347848281739063e-38], [2.9192722262297123e-38, 1.797290358263493e-36, 12.707867952991535]])
forces = [[-7.05707467e-31 6.98469250e-31 2.39861819e-09]
[ 1.61304564e-30 -1.39693850e-30 -4.72692577e-09]
[ 8.11911192e-48 4.99864365e-46 3.53432617e-09]
[-3.80232195e-48 -2.34095215e-46 -1.65518669e-09]
[-8.06522819e-31 6.98469250e-31 2.63265099e-09]
[-1.28254321e-48 -7.89615480e-47 -5.58303181e-10]
[-8.18215237e-48 -5.03745537e-46 -3.56176827e-09]
[-7.05707467e-31 6.98469250e-31 3.40769057e-09]
[-7.76152075e-48 -4.77848769e-46 -3.37866335e-09]
[ 4.38208073e-48 2.69788866e-46 1.90756116e-09]]
stress = [ 2.81839111e-12 2.81839111e-12 1.75918856e-10 2.75277943e-46
9.55179798e-47 -9.84474332e-28]
energy per atom = -6.370821296959245
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0