element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP8_186_ab_ab
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0934', '3.2733562', '0.00019436728', '0.18764075', '0.74957521', '0.93758968']
model name:
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'Si', 'Si']
representative atom coordinates =  [[0.0000000e+00 0.0000000e+00 1.9436728e-04]
 [3.3333333e-01 6.6666667e-01 7.4957521e-01]
 [0.0000000e+00 0.0000000e+00 1.8764075e-01]
 [3.3333333e-01 6.6666667e-01 9.3758968e-01]]
spacegroup =  186
cell =  [[3.0934, 0, 0], [-1.5467, 2.6789629840668, 0], [0, 0, 10.1258]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:27:13      -51.447616         0.446853
BFGS:    1 11:27:13      -51.450030         0.311593
BFGS:    2 11:27:13      -51.453108         0.170197
BFGS:    3 11:27:13      -51.454656         0.180931
BFGS:    4 11:27:13      -51.458053         0.186557
BFGS:    5 11:27:14      -51.459511         0.131377
BFGS:    6 11:27:14      -51.459948         0.031057
BFGS:    7 11:27:14      -51.459978         0.006898
BFGS:    8 11:27:14      -51.459981         0.007009
BFGS:    9 11:27:14      -51.459985         0.007040
BFGS:   10 11:27:14      -51.459992         0.006465
BFGS:   11 11:27:14      -51.459997         0.005129
BFGS:   12 11:27:14      -51.460000         0.002333
BFGS:   13 11:27:14      -51.460000         0.000408
BFGS:   14 11:27:14      -51.460000         0.000022
BFGS:   15 11:27:14      -51.460000         0.000003
BFGS:   16 11:27:14      -51.460000         0.000000
BFGS:   17 11:27:14      -51.460000         0.000000
BFGS:   18 11:27:14      -51.460000         0.000000
BFGS:   19 11:27:14      -51.460000         0.000000
Minimization converged after 19 steps.
Maximum force component: 2.875075510999636e-09 eV/Angstrom
Maximum stress component: 9.901071220789802e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
basis =  [[7.28785332e-37 4.95078679e-36 1.82063804e-09]
 [6.64350200e-36 6.46029760e-36 5.00000002e-01]
 [3.33333333e-01 6.66666667e-01 7.50000002e-01]
 [6.66666667e-01 3.33333333e-01 2.50000002e-01]
 [1.07748985e-37 0.00000000e+00 1.87500002e-01]
 [0.00000000e+00 0.00000000e+00 6.87500002e-01]
 [3.33333333e-01 6.66666667e-01 9.37500002e-01]
 [6.66666667e-01 3.33333333e-01 4.37500002e-01]]
cellpar =  Cell([[3.0827644884836376, 5.088873325204524e-19, -5.015348713358686e-39], [-1.5413822442418188, 2.6697523609113714, 2.7199972455551493e-38], [1.4516770104788674e-37, -3.5921151250958876e-37, 10.068266658878445]])
forces =  [[-1.62124826e-30  1.40404218e-30  1.66625980e-09]
 [-2.02656032e-30 -7.02021088e-31  1.66625980e-09]
 [ 4.05312064e-31  7.02021088e-31  2.18978191e-09]
 [ 4.05312064e-31  7.02021088e-31  2.18978191e-09]
 [-4.14538189e-47  1.02575772e-46 -2.87507551e-09]
 [-4.14538189e-47  1.02575772e-46 -2.87507551e-09]
 [ 4.05312064e-31  3.50654189e-47 -9.80966197e-10]
 [ 4.05312064e-31  3.50654189e-47 -9.80966197e-10]]
stress =  [-9.90107122e-11 -9.90107122e-11  9.23082512e-11 -3.66846819e-33
  2.11799110e-33 -5.51559642e-26]
energy per atom =  -6.432499999995334
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0