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_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_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 15:41:15      -25.252952        0.5957
BFGS:    1 15:41:15      -25.261522        0.5103
BFGS:    2 15:41:15      -25.282026        0.2303
BFGS:    3 15:41:15      -25.283807        0.0750
BFGS:    4 15:41:15      -25.284135        0.0568
BFGS:    5 15:41:15      -25.284260        0.0525
BFGS:    6 15:41:15      -25.284512        0.0443
BFGS:    7 15:41:15      -25.284757        0.0358
BFGS:    8 15:41:15      -25.284874        0.0171
BFGS:    9 15:41:15      -25.284893        0.0034
BFGS:   10 15:41:15      -25.284894        0.0002
BFGS:   11 15:41:15      -25.284894        0.0000
BFGS:   12 15:41:15      -25.284894        0.0000
BFGS:   13 15:41:15      -25.284894        0.0000
BFGS:   14 15:41:15      -25.284894        0.0000
Minimization converged after 14 steps.
Maximum force component: 1.8551054858928497e-09 eV/Angstrom
Maximum stress component: 2.5708036763838436e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'Si', 'Si']
basis =  [[0.33333333 0.66666667 0.4995818 ]
 [0.66666666 0.33333334 0.9995818 ]
 [0.33333333 0.66666667 0.8764182 ]
 [0.66666666 0.33333334 0.3764182 ]]
cellpar =  Cell([[3.0711161428402445, -7.974982480020893e-19, 4.01719714718703e-39], [-1.5355580714201222, 2.659664597672132, -8.93018699060984e-38], [6.011937068736352e-37, 5.822505103670789e-37, 4.981433678705226]])
forces =  [[ 6.56143437e-31 -4.37105296e-31  1.85510549e-09]
 [-7.57088581e-31  6.11947415e-31  1.85510549e-09]
 [-1.00945144e-31  1.74842119e-31 -1.85510300e-09]
 [ 3.53308005e-31  8.74210593e-32 -1.85510300e-09]]
stress =  [ 1.00543745e-10  1.00543745e-10  2.57080368e-10 -5.02821164e-46
 -1.85504843e-46 -8.40331311e-27]
energy per atom =  -6.321223435471061
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0