element(s):
['Cd', 'Te']
AFLOW prototype label:
AB_hP6_152_a_b
Parameter names:
['a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5888', '2.2875479', '0.54937094', '0.52237486']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te']
representative atom coordinates =  [[0.54937094 0.         0.33333333]
 [0.52237486 0.         0.83333333]]
spacegroup =  152
cell =  [[4.5888, 0, 0], [-2.2944, 3.974017372886, 0], [0, 0, 10.4971]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:56:06      -10.896358        0.6065
BFGS:    1 15:56:06      -10.912296        0.5721
BFGS:    2 15:56:06      -10.984140        0.3730
BFGS:    3 15:56:06      -11.023469        0.1880
BFGS:    4 15:56:06      -11.035105        0.2771
BFGS:    5 15:56:06      -11.039220        0.2831
BFGS:    6 15:56:06      -11.063682        0.2477
BFGS:    7 15:56:06      -11.081067        0.1402
BFGS:    8 15:56:06      -11.088054        0.0538
BFGS:    9 15:56:06      -11.089171        0.0128
BFGS:   10 15:56:06      -11.089215        0.0113
BFGS:   11 15:56:06      -11.089220        0.0105
BFGS:   12 15:56:06      -11.089232        0.0074
BFGS:   13 15:56:06      -11.089244        0.0042
BFGS:   14 15:56:06      -11.089251        0.0067
BFGS:   15 15:56:06      -11.089254        0.0068
BFGS:   16 15:56:06      -11.089255        0.0064
BFGS:   17 15:56:06      -11.089257        0.0054
BFGS:   18 15:56:06      -11.089261        0.0036
BFGS:   19 15:56:06      -11.089267        0.0015
BFGS:   20 15:56:06      -11.089272        0.0009
BFGS:   21 15:56:06      -11.089274        0.0005
BFGS:   22 15:56:06      -11.089274        0.0001
BFGS:   23 15:56:06      -11.089274        0.0000
BFGS:   24 15:56:06      -11.089274        0.0000
BFGS:   25 15:56:06      -11.089274        0.0000
Minimization converged after 25 steps.
Maximum force component: 4.664729985790443e-09 eV/Angstrom
Maximum stress component: 8.705401665574694e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te']
basis =  [[0.5        0.         0.33333333]
 [1.         0.5        0.66666666]
 [0.5        0.5        1.        ]
 [0.5        0.         0.83333333]
 [0.         0.5        0.16666666]
 [0.5        0.5        0.5       ]]
cellpar =  Cell([[4.578403213338027, -3.5548106378225537e-19, -4.678832506302339e-40], [-2.2892016066690135, 3.965013491519036, -3.250250520399052e-38], [-1.0731603787506086e-39, 5.257894267076781e-38, 10.595637744524245]])
forces =  [[-4.62353944e-09  3.59246231e-28  4.72495882e-49]
 [ 2.31176972e-09 -4.00410261e-09  3.28229315e-47]
 [ 2.31176972e-09  4.00410261e-09 -3.32954273e-47]
 [-4.66472999e-09  3.62183735e-28  4.76705289e-49]
 [ 2.33236499e-09 -4.03977467e-09 -8.70675457e-32]
 [ 2.33236499e-09  4.03977467e-09 -8.70675457e-32]]
stress =  [ 8.70540167e-11  8.70540167e-11 -6.80673677e-11 -7.82379425e-34
  4.13286652e-49 -2.65641387e-27]
energy per atom =  -1.8482123433309203
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_hP6_181_c_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.