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_2013_CdZnTe__SM_010061267051_000
==== 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 19:05:46      -17.104127         0.397389
BFGS:    1 19:05:46      -17.110770         0.382716
BFGS:    2 19:05:46      -17.158247         0.248924
BFGS:    3 19:05:46      -17.185028         0.106714
BFGS:    4 19:05:46      -17.190759         0.005722
BFGS:    5 19:05:46      -17.190775         0.000120
BFGS:    6 19:05:46      -17.190775         0.000000
BFGS:    7 19:05:46      -17.190775         0.000000
Minimization converged after 7 steps.
Maximum force component: 2.597799879473708e-31 eV/Angstrom
Maximum stress component: 1.1229567558435245e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te']
basis =  [[3.85158488e-34 7.70366100e-34 3.85178152e-34]
 [7.70330625e-34 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.15782924e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 7.72168288e-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([[6.484878919852639, 1.2670812469234909e-33, 4.836760650350695e-34], [-5.06856508397107e-33, 6.484878919852639, 2.1341343652608104e-18], [1.6200963353022542e-33, 2.1341343652608092e-18, 6.484878919852639]])
forces =  [[ 3.54213825e-66 -6.66102533e-33 -6.66102533e-33]
 [-3.33051267e-33 -2.66441013e-32 -1.66525633e-33]
 [-3.48663045e-33 -2.66441013e-32 -8.32628166e-33]
 [-2.08157042e-33 -8.32628166e-33 -2.74012885e-51]
 [ 1.89422908e-32  1.06576405e-31 -2.57698418e-31]
 [-8.49280730e-32 -1.03245893e-31  1.29889994e-31]
 [ 9.99153800e-33  1.73186659e-31  2.59779988e-31]
 [ 1.38216276e-31 -1.13237431e-31 -9.99153800e-32]]
stress =  [-1.12295676e-13 -1.12295676e-13 -1.12295676e-13 -1.51758480e-30
  9.77002020e-35 -6.13293259e-51]
energy per atom =  -2.1488468358003594
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0