element(s):
['Cd', 'Te']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.6643', '1.6375662', '6.1292041e-05', '0.37493871']
model name:
SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te']
representative atom coordinates =  [[0.33333333 0.66666667 0.50006129]
 [0.33333333 0.66666667 0.87493871]]
spacegroup =  186
cell =  [[4.6643, 0, 0], [-2.33215, 4.0394022908718, 0], [0, 0, 7.6381]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:43:17       -8.217189        0.2803
BFGS:    1 15:43:17       -8.220001        0.2624
BFGS:    2 15:43:17       -8.239712        0.0398
BFGS:    3 15:43:17       -8.240167        0.0217
BFGS:    4 15:43:17       -8.240193        0.0175
BFGS:    5 15:43:17       -8.240240        0.0059
BFGS:    6 15:43:17       -8.240241        0.0059
BFGS:    7 15:43:17       -8.240256        0.0019
BFGS:    8 15:43:17       -8.240256        0.0005
BFGS:    9 15:43:17       -8.240257        0.0000
BFGS:   10 15:43:17       -8.240257        0.0000
BFGS:   11 15:43:17       -8.240257        0.0000
BFGS:   12 15:43:17       -8.240257        0.0000
Minimization converged after 12 steps.
Maximum force component: 2.548244780512177e-10 eV/Angstrom
Maximum stress component: 5.957694125859279e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Te', 'Te']
basis =  [[3.33333330e-01 6.66666670e-01 5.00000000e-01]
 [6.66666663e-01 3.33333337e-01 1.96598570e-12]
 [3.33333330e-01 6.66666670e-01 8.75000000e-01]
 [6.66666663e-01 3.33333337e-01 3.75000000e-01]]
cellpar =  Cell([[4.600733752191394, 2.6256536005957863e-18, -6.177026415525638e-38], [-2.300366876095697, 3.984352305446249, 1.3978935567937046e-39], [3.1068325578149853e-37, -1.9140304660975945e-37, 7.512966756771968]])
forces =  [[-1.05377411e-47  6.49200017e-48 -2.54824478e-10]
 [-1.05377411e-47  6.49200017e-48 -2.54824478e-10]
 [ 7.56112290e-32 -6.44884860e-48  2.54824478e-10]
 [ 7.56112290e-32 -6.44884860e-48  2.54824478e-10]]
stress =  [ 2.25453681e-12  2.25453681e-12 -5.95769413e-12  1.71569473e-35
  2.97167045e-35 -6.15554468e-28]
energy per atom =  -2.0600641294061397
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0