element(s):
['Te', 'Zn']
AFLOW prototype label:
AB_hP6_181_c_d
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:
['4.307', '2.2723009']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te', 'Zn']
representative atom coordinates =  [[0.5 0.  0. ]
 [0.5 0.  0.5]]
spacegroup =  181
cell =  [[4.307, 0, 0], [-2.1535, 3.7299714140996, 0], [0, 0, 9.7868]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:55:46      -13.110507        0.5384
BFGS:    1 15:55:46      -13.118666        0.5221
BFGS:    2 15:55:46      -13.165328        0.4075
BFGS:    3 15:55:46      -13.200276        0.2800
BFGS:    4 15:55:46      -13.223022        0.4182
BFGS:    5 15:55:46      -13.234677        0.5434
BFGS:    6 15:55:46      -13.240402        0.5675
BFGS:    7 15:55:46      -13.257798        0.5542
BFGS:    8 15:55:46      -13.273528        0.4843
BFGS:    9 15:55:46      -13.288498        0.3851
BFGS:   10 15:55:46      -13.301231        0.2631
BFGS:   11 15:55:46      -13.309860        0.1243
BFGS:   12 15:55:46      -13.312449        0.0118
BFGS:   13 15:55:46      -13.312485        0.0035
BFGS:   14 15:55:46      -13.312491        0.0003
BFGS:   15 15:55:46      -13.312491        0.0000
BFGS:   16 15:55:46      -13.312491        0.0000
BFGS:   17 15:55:46      -13.312491        0.0000
Minimization converged after 17 steps.
Maximum force component: 6.7763070994889085e-31 eV/Angstrom
Maximum stress component: 2.115272825633803e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn']
basis =  [[5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [1.00000000e+00 5.00000000e-01 3.33333333e-01]
 [5.00000000e-01 5.00000000e-01 6.66666667e-01]
 [5.00000000e-01 8.75658860e-34 5.00000000e-01]
 [1.00000000e+00 5.00000000e-01 8.33333333e-01]
 [5.00000000e-01 5.00000000e-01 1.66666667e-01]]
cellpar =  Cell([[4.069403670444606, 1.615183006546574e-17, -1.3289247335786328e-36], [-2.034701835222303, 3.5242069568586647, -7.55324134016692e-36], [-1.110515203054896e-36, -9.030271898769712e-36, 10.307987714397512]])
forces =  [[-1.67197576e-32  5.79189394e-32 -1.29594604e-67]
 [-2.08996970e-32 -1.62897017e-32  3.38815355e-31]
 [-2.24671743e-32  1.35747514e-32  6.77630710e-31]
 [-8.35987881e-33 -3.31811127e-50 -2.11759597e-31]
 [-1.67197576e-32  1.44797348e-32 -6.77630710e-31]
 [-3.34395152e-32  2.89594697e-32 -5.66071710e-68]]
stress =  [ 2.11527283e-10  2.11527283e-10  1.35824649e-11 -4.52401358e-34
 -7.83582137e-34 -1.07124743e-26]
energy per atom =  -2.2187485303791834
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0