element(s):
['Cd', 'Te']
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:
['6.6015']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.6015, 0, 0], [0, 6.6015, 0], [0, 0, 6.6015]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 19:05:45      -16.969028         1.063096
BFGS:    1 19:05:45      -17.015915         0.995314
BFGS:    2 19:05:45      -17.148927         0.780217
BFGS:    3 19:05:45      -17.250564         0.576913
BFGS:    4 19:05:45      -17.322570         0.385051
BFGS:    5 19:05:45      -17.366627         0.204162
BFGS:    6 19:05:45      -17.384349         0.033837
BFGS:    7 19:05:45      -17.384871         0.001242
BFGS:    8 19:05:45      -17.384872         0.000006
BFGS:    9 19:05:45      -17.384872         0.000000
Minimization converged after 9 steps.
Maximum force component: 3.156447909421058e-32 eV/Angstrom
Maximum stress component: 4.803432430549302e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te']
basis =  [[0.   0.   0.  ]
 [0.   0.5  0.5 ]
 [0.5  0.   0.5 ]
 [0.5  0.5  0.  ]
 [0.25 0.25 0.25]
 [0.75 0.75 0.25]
 [0.75 0.25 0.75]
 [0.25 0.75 0.75]]
cellpar =  Cell([[6.828839401756576, 1.1982309959652718e-33, 3.769531646661011e-33], [2.444281472444987e-33, 6.828839401756576, -1.440381200821127e-17], [4.769575601423834e-34, -1.4403812008211272e-17, 6.828839401756576]])
forces =  [[ 2.80573148e-32  3.15644791e-32  1.75358217e-32]
 [ 1.40286574e-32  1.40286574e-32  1.40286574e-32]
 [ 1.75358217e-32  1.75358217e-32  1.40286574e-32]
 [ 1.75358217e-32  2.80573148e-32  1.75358217e-32]
 [ 3.50716434e-33 -1.75358217e-32 -2.10429861e-32]
 [-2.48011976e-66 -3.50716434e-33 -1.75358217e-32]
 [ 3.50716434e-33 -2.10429861e-32  4.43851726e-50]
 [ 3.50716434e-33 -3.50716434e-33  1.75358217e-32]]
stress =  [-4.80343243e-11 -4.80343243e-11 -4.80343243e-11  9.74956822e-27
 -2.20264960e-35  3.68452356e-52]
energy per atom =  -2.1731090000261775
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0