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 12:10:28      -10.896358         0.606455
BFGS:    1 12:10:28      -10.912296         0.572115
BFGS:    2 12:10:28      -10.984140         0.372982
BFGS:    3 12:10:28      -11.023469         0.187985
BFGS:    4 12:10:28      -11.035105         0.277106
BFGS:    5 12:10:28      -11.039220         0.283117
BFGS:    6 12:10:28      -11.063682         0.247723
BFGS:    7 12:10:28      -11.081067         0.140205
BFGS:    8 12:10:28      -11.088054         0.053757
BFGS:    9 12:10:28      -11.089171         0.012798
BFGS:   10 12:10:28      -11.089215         0.011341
BFGS:   11 12:10:28      -11.089220         0.010523
BFGS:   12 12:10:28      -11.089232         0.007436
BFGS:   13 12:10:28      -11.089244         0.004207
BFGS:   14 12:10:28      -11.089251         0.006657
BFGS:   15 12:10:28      -11.089254         0.006809
BFGS:   16 12:10:28      -11.089255         0.006384
BFGS:   17 12:10:28      -11.089257         0.005422
BFGS:   18 12:10:28      -11.089261         0.003626
BFGS:   19 12:10:28      -11.089267         0.001543
BFGS:   20 12:10:28      -11.089272         0.000901
BFGS:   21 12:10:28      -11.089274         0.000509
BFGS:   22 12:10:28      -11.089274         0.000114
BFGS:   23 12:10:28      -11.089274         0.000008
BFGS:   24 12:10:28      -11.089274         0.000000
BFGS:   25 12:10:28      -11.089274         0.000000
Minimization converged after 25 steps.
Maximum force component: 4.664732936021965e-09 eV/Angstrom
Maximum stress component: 8.70539052115411e-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]
 [1.         0.5        0.16666666]
 [0.5        0.5        0.5       ]]
cellpar =  Cell([[4.578403213338026, 2.0864841286611255e-20, -2.31238639370966e-40], [-2.289201606669013, 3.9650134915190347, 2.4020461609016324e-39], [-5.347676438590577e-40, -2.5429018211845775e-37, 10.595637744524248]])
forces =  [[-4.62353758e-09 -2.05492217e-29  6.96540365e-31]
 [ 2.31176879e-09 -4.00410100e-09 -2.42572578e-48]
 [ 2.31176879e-09  4.00410100e-09 -8.70675457e-32]
 [-4.66473294e-09 -2.07369584e-29  2.35598842e-49]
 [ 2.33236647e-09 -4.03977722e-09  6.96540365e-31]
 [ 2.33236647e-09  4.03977722e-09 -2.61202637e-31]]
stress =  [ 8.70539052e-11  8.70539052e-11 -6.80673940e-11  1.59552691e-47
  4.79068819e-48 -9.98467006e-27]
energy per atom =  -1.848212343330921
===============================================
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.