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 14:13:10      -16.969028        1.0631
BFGS:    1 14:13:10      -17.015915        0.9953
BFGS:    2 14:13:10      -17.148927        0.7802
BFGS:    3 14:13:10      -17.250564        0.5769
BFGS:    4 14:13:10      -17.322570        0.3851
BFGS:    5 14:13:10      -17.366627        0.2042
BFGS:    6 14:13:10      -17.384349        0.0338
BFGS:    7 14:13:10      -17.384871        0.0012
BFGS:    8 14:13:10      -17.384872        0.0000
BFGS:    9 14:13:10      -17.384872        0.0000
Minimization converged after 9 steps.
Maximum force component: 5.61146295008188e-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 =  [[7.70661568e-34 2.56790659e-34 5.13581319e-34]
 [2.56484660e-34 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 9.02492424e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 6.76869318e-34]
 [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([[6.828839401756576, -5.0396545791281174e-33, -3.6206427597347826e-34], [-2.5303304282399882e-33, 6.828839401756576, -9.795168565512357e-18], [-7.224597098322612e-35, -9.795168565512361e-18, 6.828839401756576]])
forces =  [[ 2.10429861e-32  1.75358217e-32  1.75358217e-32]
 [-1.40286574e-32 -1.40286574e-32  1.40286574e-32]
 [ 1.75358217e-32 -1.05214930e-32  2.10429861e-32]
 [ 1.75358217e-32  2.10429861e-32 -1.05214930e-32]
 [-1.40286574e-32 -1.05214930e-32 -5.61146295e-32]
 [ 3.50716434e-33  3.50716434e-33 -2.80573148e-32]
 [-7.01432869e-33 -7.01432869e-33  2.80573148e-32]
 [-2.63616506e-66  7.01432869e-33  3.50716434e-33]]
stress =  [-4.80343243e-11 -4.80343243e-11 -4.80343243e-11  4.38645011e-28
 -4.40529920e-35 -2.42436212e-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