element(s):
['Cd', 'Se']
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:
['4.3712', '1.6339907', '0.9998869', '0.3751131']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Se']
representative atom coordinates =  [[0.33333333 0.66666667 0.4998869 ]
 [0.33333333 0.66666667 0.8751131 ]]
spacegroup =  186
cell =  [[4.3712, 0, 0], [-2.1856, 3.7855702450225, 0], [0, 0, 7.1425]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:57:06      -10.014706         0.601667
BFGS:    1 11:57:06      -10.028766         0.543759
BFGS:    2 11:57:06      -10.083073         0.208353
BFGS:    3 11:57:06      -10.091898         0.027419
BFGS:    4 11:57:06      -10.091963         0.017622
BFGS:    5 11:57:06      -10.091985         0.007064
BFGS:    6 11:57:06      -10.091990         0.002041
BFGS:    7 11:57:06      -10.091991         0.001456
BFGS:    8 11:57:06      -10.091991         0.001158
BFGS:    9 11:57:06      -10.091991         0.000923
BFGS:   10 11:57:06      -10.091991         0.000809
BFGS:   11 11:57:06      -10.091991         0.000382
BFGS:   12 11:57:06      -10.091991         0.000132
BFGS:   13 11:57:06      -10.091991         0.000018
BFGS:   14 11:57:06      -10.091991         0.000001
BFGS:   15 11:57:06      -10.091991         0.000000
BFGS:   16 11:57:06      -10.091991         0.000000
Minimization converged after 16 steps.
Maximum force component: 7.442149358155573e-11 eV/Angstrom
Maximum stress component: 3.7756663724511724e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Se', 'Se']
basis =  [[3.33333330e-01 6.66666670e-01 5.00000000e-01]
 [6.66666663e-01 3.33333337e-01 1.34336986e-12]
 [3.33333330e-01 6.66666670e-01 8.75000000e-01]
 [6.66666663e-01 3.33333337e-01 3.75000000e-01]]
cellpar =  Cell([[4.2779951779779415, 1.1493766927808185e-17, 6.352905496480587e-38], [-2.1389975889889707, 3.704852501396229, -8.557001817292174e-38], [3.728267096551808e-36, -2.1921245196204194e-36, 6.985936872270935]])
forces =  [[-8.34897394e-32  2.28329164e-32  7.44214936e-11]
 [ 1.75767872e-32 -3.04438885e-32  7.44214936e-11]
 [-1.23037511e-31 -3.04438885e-32 -7.44214936e-11]
 [ 2.63651808e-32 -4.56658328e-32 -7.44214936e-11]]
stress =  [ 2.41350804e-11  2.41350804e-11  3.77566637e-11 -4.96082203e-35
 -1.71847916e-35  7.20743679e-27]
energy per atom =  -2.522997746488483
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0