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 13:12:08      -13.110507         0.538404
BFGS:    1 13:12:08      -13.118666         0.522090
BFGS:    2 13:12:08      -13.165328         0.407521
BFGS:    3 13:12:09      -13.200276         0.280047
BFGS:    4 13:12:09      -13.223022         0.418171
BFGS:    5 13:12:09      -13.234677         0.543413
BFGS:    6 13:12:09      -13.240402         0.567535
BFGS:    7 13:12:09      -13.257798         0.554162
BFGS:    8 13:12:10      -13.273528         0.484256
BFGS:    9 13:12:10      -13.288498         0.385083
BFGS:   10 13:12:10      -13.301231         0.263063
BFGS:   11 13:12:10      -13.309860         0.124280
BFGS:   12 13:12:11      -13.312449         0.011758
BFGS:   13 13:12:11      -13.312485         0.003530
BFGS:   14 13:12:11      -13.312491         0.000332
BFGS:   15 13:12:11      -13.312491         0.000032
BFGS:   16 13:12:11      -13.312491         0.000000
BFGS:   17 13:12:11      -13.312491         0.000000
Minimization converged after 17 steps.
Maximum force component: 3.388153549744455e-31 eV/Angstrom
Maximum stress component: 2.1152694908514476e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn']
basis =  [[5.00000000e-01 0.00000000e+00 1.93463461e-33]
 [1.00000000e+00 5.00000000e-01 3.33333333e-01]
 [5.00000000e-01 5.00000000e-01 6.66666667e-01]
 [5.00000000e-01 1.42171591e-33 5.00000000e-01]
 [1.00000000e+00 5.00000000e-01 8.33333333e-01]
 [5.00000000e-01 5.00000000e-01 1.66666667e-01]]
cellpar =  Cell([[4.069403670444602, 3.8381255007031866e-18, -1.159608516513531e-36], [-2.034701835222301, 3.5242069568586643, -1.4781694792828683e-36], [9.202147601031165e-37, -6.0064841829465255e-36, 10.307987714397516]])
forces =  [[ 2.34076607e-31 -5.79189394e-32 -3.28799866e-68]
 [ 6.68790305e-32  6.30780658e-50  3.38815355e-31]
 [-1.03975993e-31  6.42538234e-32  2.75287476e-31]
 [ 1.33758061e-31  1.26156132e-49 -1.69407677e-31]
 [ 3.34395152e-32 -5.79189394e-32  2.42931274e-68]
 [-1.25398182e-31  4.34392045e-32  1.03667115e-68]]
stress =  [ 2.11526949e-10  2.11526949e-10  1.35821397e-11  1.80960543e-33
 -9.47151932e-47  5.87164564e-26]
energy per atom =  -2.218748530379183
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0