element(s):
['Te', 'Zn']
AFLOW prototype label:
AB_cF8_216_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.1392']
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.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.1392, 0, 0], [0, 6.1392, 0], [0, 0, 6.1392]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 20:10:50      -19.338813         0.465062
BFGS:    1 20:10:50      -19.347908         0.447523
BFGS:    2 20:10:51      -19.404542         0.304097
BFGS:    3 20:10:51      -19.438034         0.138629
BFGS:    4 20:10:51      -19.445805         0.017610
BFGS:    5 20:10:51      -19.445924         0.000776
BFGS:    6 20:10:51      -19.445924         0.000004
BFGS:    7 20:10:51      -19.445924         0.000000
Minimization converged after 7 steps.
Maximum force component: 4.953951752215508e-32 eV/Angstrom
Maximum stress component: 6.25407696214164e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn', 'Zn']
basis =  [[1.28403889e-33 1.15555797e-33 1.28395329e-33]
 [1.15547834e-33 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.24589809e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.02227536e-33]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar =  Cell([[6.028684715709771, 1.7400158655823932e-33, 1.947217612374608e-34], [2.417714076276747e-33, 6.028684715709771, -3.4504199729088887e-18], [1.0910335209161632e-34, -3.4504199729088883e-18, 6.028684715709771]])
forces =  [[-2.48338557e-66 -6.19243969e-33  3.54414248e-51]
 [-1.23848794e-32 -1.23848794e-32  1.85773191e-32]
 [ 2.59545245e-66  6.19243969e-33  6.19243969e-33]
 [-2.47697588e-32 -1.41765699e-50  2.47697588e-32]
 [-9.28865954e-33 -2.16735389e-32 -3.09621985e-33]
 [-8.12757709e-33  5.32162786e-33  1.23848794e-32]
 [-1.85773191e-32 -2.47697588e-32  9.28865954e-33]
 [-1.85773191e-32  2.83531398e-50 -4.95395175e-32]]
stress =  [-6.25407696e-11 -6.25407696e-11 -6.25407696e-11  1.20144209e-27
 -5.65228518e-35  1.73710941e-52]
energy per atom =  -2.430740546065918
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0