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 15:43:17      -10.014706        0.6017
BFGS:    1 15:43:17      -10.028766        0.5438
BFGS:    2 15:43:17      -10.083073        0.2084
BFGS:    3 15:43:17      -10.091898        0.0274
BFGS:    4 15:43:17      -10.091963        0.0176
BFGS:    5 15:43:17      -10.091985        0.0071
BFGS:    6 15:43:17      -10.091990        0.0020
BFGS:    7 15:43:17      -10.091991        0.0015
BFGS:    8 15:43:17      -10.091991        0.0012
BFGS:    9 15:43:17      -10.091991        0.0009
BFGS:   10 15:43:17      -10.091991        0.0008
BFGS:   11 15:43:17      -10.091991        0.0004
BFGS:   12 15:43:17      -10.091991        0.0001
BFGS:   13 15:43:17      -10.091991        0.0000
BFGS:   14 15:43:17      -10.091991        0.0000
BFGS:   15 15:43:17      -10.091991        0.0000
BFGS:   16 15:43:17      -10.091991        0.0000
Minimization converged after 16 steps.
Maximum force component: 7.441724209991121e-11 eV/Angstrom
Maximum stress component: 3.775639496744173e-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 1.34625644e-12]
 [3.33333330e-01 6.66666670e-01 8.75000000e-01]
 [6.66666663e-01 3.33333337e-01 3.75000000e-01]]
cellpar =  Cell([[4.277995177977943, 3.277403374867872e-18, -7.798540807890372e-38], [-2.1389975889889716, 3.7048525013962275, 1.0843328075020036e-36], [-1.9548608381742162e-36, 1.5040884014557415e-36, 6.985936872270934]])
forces =  [[-2.08240290e-47  1.60222047e-47  7.44172421e-11]
 [-2.08240290e-47  1.60222047e-47  7.44172421e-11]
 [ 1.40614298e-31 -1.59144791e-47 -7.44172421e-11]
 [-7.03071489e-32  1.21775554e-31 -7.44172421e-11]]
stress =  [ 2.41350459e-11  2.41350459e-11  3.77563950e-11 -3.17492610e-34
  1.10688062e-46  4.72091648e-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