element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0918', '1.6407271', '8.9172044e-05', '0.37591083']
model name:
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.50008917]
 [0.33333333 0.66666667 0.87591083]]
spacegroup =  186
cell =  [[3.0918, 0, 0], [-1.5459, 2.6775773434207, 0], [0, 0, 5.0728]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:56:47      -25.343818         0.328316
BFGS:    1 11:56:47      -25.347083         0.190705
BFGS:    2 11:56:47      -25.348208         0.143830
BFGS:    3 11:56:47      -25.350238         0.036802
BFGS:    4 11:56:47      -25.350288         0.016507
BFGS:    5 11:56:47      -25.350310         0.017525
BFGS:    6 11:56:47      -25.350341         0.015767
BFGS:    7 11:56:47      -25.350368         0.015682
BFGS:    8 11:56:47      -25.350377         0.006309
BFGS:    9 11:56:47      -25.350378         0.000884
BFGS:   10 11:56:47      -25.350379         0.000035
BFGS:   11 11:56:47      -25.350379         0.000003
BFGS:   12 11:56:47      -25.350379         0.000000
BFGS:   13 11:56:47      -25.350379         0.000000
Minimization converged after 13 steps.
Maximum force component: 1.4017665455995273e-09 eV/Angstrom
Maximum stress component: 2.2642806832726265e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'Si', 'Si']
basis =  [[3.33333330e-01 6.66666670e-01 5.00500000e-01]
 [6.66666663e-01 3.33333337e-01 5.00000006e-04]
 [3.33333330e-01 6.66666670e-01 8.75500000e-01]
 [6.66666663e-01 3.33333337e-01 3.75500000e-01]]
cellpar =  Cell([[3.0846778118192226, -1.1227421607519894e-19, 5.220921090087682e-38], [-1.5423389059096113, 2.671409347525638, 3.082603749919162e-38], [1.0620688713275534e-36, 2.7521548727638555e-37, 5.037257773385408]])
forces =  [[-2.95552199e-46 -7.65868812e-47 -1.40176655e-09]
 [-2.95552199e-46 -7.65868812e-47 -1.40176655e-09]
 [-4.05563622e-31  7.02456799e-31  1.40176655e-09]
 [ 8.11127244e-31  7.65573583e-47  1.40176655e-09]]
stress =  [-2.26428068e-12 -2.26428068e-12  8.34025746e-13 -3.21230923e-48
 -6.86183461e-49  2.65989555e-28]
energy per atom =  -6.337594632028307
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0