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_2012_CdZnTe__SM_409035133405_001
==== 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 15:16:43       -2.483543         1.308605
BFGS:    1 15:16:43       -2.530550         1.093242
BFGS:    2 15:16:43       -2.615364         0.550152
BFGS:    3 15:16:43       -2.646661         0.121910
BFGS:    4 15:16:43       -2.648095         0.146136
BFGS:    5 15:16:43       -2.648565         0.138830
BFGS:    6 15:16:43       -2.649374         0.096587
BFGS:    7 15:16:43       -2.649901         0.037882
BFGS:    8 15:16:43       -2.650061         0.011067
BFGS:    9 15:16:44       -2.650077         0.001457
BFGS:   10 15:16:44       -2.650078         0.000188
BFGS:   11 15:16:44       -2.650078         0.000007
BFGS:   12 15:16:44       -2.650078         0.000000
BFGS:   13 15:16:44       -2.650078         0.000000
Minimization converged after 13 steps.
Maximum force component: 3.806551779308292e-32 eV/Angstrom
Maximum stress component: 4.512636255424431e-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([[2.858754507415438, -4.352996929145975e-17, 5.423976128733678e-37], [-1.429377253707719, 2.4757540266050393, 1.0410115852930874e-36], [-1.5620116719042436e-36, 5.961747236917766e-36, 4.632362541926391]])
forces =  [[ 1.28355202e-68 -4.89894721e-68 -3.80655178e-32]
 [-1.28355202e-68  4.89894721e-68  3.80655178e-32]]
stress =  [-4.51263626e-11 -4.51263626e-11  3.08408117e-11  5.01553431e-33
  1.24102289e-33  7.53854134e-27]
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