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_2013_CdZnTe__SM_010061267051_000
==== 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 15:56:38      -13.110507        0.5384
BFGS:    1 15:56:38      -13.118666        0.5221
BFGS:    2 15:56:38      -13.165328        0.4075
BFGS:    3 15:56:38      -13.200276        0.2800
BFGS:    4 15:56:38      -13.223022        0.4182
BFGS:    5 15:56:38      -13.234677        0.5434
BFGS:    6 15:56:38      -13.240402        0.5675
BFGS:    7 15:56:38      -13.257798        0.5542
BFGS:    8 15:56:38      -13.273528        0.4843
BFGS:    9 15:56:38      -13.288498        0.3851
BFGS:   10 15:56:38      -13.301231        0.2631
BFGS:   11 15:56:38      -13.309860        0.1243
BFGS:   12 15:56:38      -13.312449        0.0118
BFGS:   13 15:56:38      -13.312485        0.0035
BFGS:   14 15:56:38      -13.312491        0.0003
BFGS:   15 15:56:38      -13.312491        0.0000
BFGS:   16 15:56:38      -13.312491        0.0000
BFGS:   17 15:56:38      -13.312491        0.0000
Minimization converged after 17 steps.
Maximum force component: 1.1011499036669476e-30 eV/Angstrom
Maximum stress component: 2.1152715075302507e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn']
basis =  [[5.00000000e-01 2.62313305e-33 1.65111847e-32]
 [1.00000000e+00 5.00000000e-01 3.33333333e-01]
 [5.00000000e-01 5.00000000e-01 6.66666667e-01]
 [5.00000000e-01 1.74997776e-33 5.00000000e-01]
 [1.00000000e+00 5.00000000e-01 8.33333333e-01]
 [5.00000000e-01 5.00000000e-01 1.66666667e-01]]
cellpar =  Cell([[4.069403670444604, 1.3253851074051228e-17, -1.4170448505586028e-36], [-2.034701835222302, 3.5242069568586656, -7.977291449404842e-36], [-1.4520826506612237e-36, -8.61594666130276e-36, 10.307987714397512]])
forces =  [[-3.34395152e-32  5.79189394e-32 -5.08223032e-31]
 [-6.68790305e-32 -2.17821770e-49  2.32885684e-68]
 [-1.00318546e-31  5.79189394e-32 -1.10114990e-30]
 [-3.34395152e-32  5.79189394e-32  5.50574952e-31]
 [-5.85191517e-32 -1.44797348e-32  5.60644713e-68]
 [-1.33758061e-31  1.15837879e-31 -2.38918655e-67]]
stress =  [ 2.11527151e-10  2.11527151e-10  1.35821592e-11 -7.23842173e-33
  7.41709284e-48 -2.16197125e-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