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 12:10:09      -13.110507         0.538404
BFGS:    1 12:10:09      -13.118666         0.522090
BFGS:    2 12:10:09      -13.165328         0.407521
BFGS:    3 12:10:09      -13.200276         0.280047
BFGS:    4 12:10:09      -13.223022         0.418171
BFGS:    5 12:10:09      -13.234677         0.543413
BFGS:    6 12:10:09      -13.240402         0.567535
BFGS:    7 12:10:09      -13.257798         0.554162
BFGS:    8 12:10:09      -13.273528         0.484256
BFGS:    9 12:10:09      -13.288498         0.385083
BFGS:   10 12:10:09      -13.301231         0.263063
BFGS:   11 12:10:09      -13.309860         0.124280
BFGS:   12 12:10:09      -13.312449         0.011758
BFGS:   13 12:10:09      -13.312485         0.003530
BFGS:   14 12:10:10      -13.312491         0.000332
BFGS:   15 12:10:10      -13.312491         0.000032
BFGS:   16 12:10:10      -13.312491         0.000000
BFGS:   17 12:10:10      -13.312491         0.000000
Minimization converged after 17 steps.
Maximum force component: 8.470383874361137e-31 eV/Angstrom
Maximum stress component: 2.1152745784546497e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn']
basis =  [[5.00000000e-01 0.00000000e+00 1.08835634e-32]
 [1.00000000e+00 5.00000000e-01 3.33333333e-01]
 [5.00000000e-01 5.00000000e-01 6.66666667e-01]
 [5.00000000e-01 1.30905859e-33 5.00000000e-01]
 [1.00000000e+00 5.00000000e-01 8.33333333e-01]
 [5.00000000e-01 5.00000000e-01 1.66666667e-01]]
cellpar =  Cell([[4.069403670444606, 2.9991244188579965e-18, 1.1462891348390831e-36], [-2.034701835222303, 3.5242069568586656, 1.032640198115477e-36], [6.690446352215776e-37, 1.7676970332559638e-35, 10.307987714397514]])
forces =  [[-3.29864473e-68 -8.71541926e-67 -5.08223032e-31]
 [-2.19909649e-68 -5.81027951e-67 -3.38815355e-31]
 [-5.49774121e-68 -1.45256988e-66 -8.47038387e-31]
 [-3.57353179e-68 -9.44170420e-67 -5.50574952e-31]
 [ 1.09954824e-68  2.90513975e-67  1.69407677e-31]
 [ 4.17993941e-33 -7.23986742e-33 -8.47038387e-31]]
stress =  [ 2.11527458e-10  2.11527458e-10  1.35827248e-11  2.26200679e-34
 -3.91791069e-34 -4.72464612e-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