element(s):
['Zn']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.6771', '1.7211908']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Zn']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.6771, 0, 0], [-1.33855, 2.3184366084713, 0], [0, 0, 4.6078]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:02:21       -2.483543         1.308605
BFGS:    1 16:02:21       -2.530550         1.093242
BFGS:    2 16:02:21       -2.615364         0.550152
BFGS:    3 16:02:21       -2.646661         0.121910
BFGS:    4 16:02:21       -2.648095         0.146136
BFGS:    5 16:02:21       -2.648565         0.138830
BFGS:    6 16:02:21       -2.649374         0.096587
BFGS:    7 16:02:21       -2.649901         0.037882
BFGS:    8 16:02:21       -2.650061         0.011067
BFGS:    9 16:02:21       -2.650077         0.001457
BFGS:   10 16:02:21       -2.650078         0.000188
BFGS:   11 16:02:21       -2.650078         0.000007
BFGS:   12 16:02:21       -2.650078         0.000000
BFGS:   13 16:02:21       -2.650078         0.000000
Minimization converged after 13 steps.
Maximum force component: 1.903275889654146e-32 eV/Angstrom
Maximum stress component: 4.5125961828611666e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Zn', 'Zn']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.8587545074154392, 2.441220891369407e-17, 1.0963130642737423e-37], [-1.4293772537077196, 2.47575402660504, -2.7080106212853278e-37], [-1.351645541306337e-35, -2.465427053328866e-35, 4.632362541926391]])
forces =  [[ 8.80921746e-33 -1.52580122e-32  1.90327589e-32]
 [-8.80921746e-33  1.52580122e-32 -1.90327589e-32]]
stress =  [-4.51259618e-11 -4.51259618e-11  3.08408935e-11 -5.01553431e-33
  2.01880255e-46  2.32104859e-26]
energy per atom =  -1.3250387923868323
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0