element(s):
['Cd', 'Te']
AFLOW prototype label:
AB_oP2_25_a_b
Parameter names:
['a', 'b/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:
['3.0643', '2.0790393', '1.0066899', '0.10100146', '0.14899854']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te']
representative atom coordinates =  [[0.         0.         0.10100146]
 [0.         0.5        0.14899854]]
spacegroup =  25
cell =  [[3.0643, 0, 0], [0, 6.3708, 0], [0, 0, 3.0848]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:22:57       -2.564138        3.1656
BFGS:    1 16:22:57       -2.781535        1.9728
BFGS:    2 16:22:57       -2.922599        0.8726
BFGS:    3 16:22:57       -2.972455        0.3319
BFGS:    4 16:22:57       -2.975478        0.1740
BFGS:    5 16:22:57       -2.975962        0.0828
BFGS:    6 16:22:57       -2.976169        0.0233
BFGS:    7 16:22:57       -2.976202        0.0118
BFGS:    8 16:22:57       -2.976209        0.0117
BFGS:    9 16:22:57       -2.976220        0.0117
BFGS:   10 16:22:57       -2.976251        0.0204
BFGS:   11 16:22:57       -2.976335        0.0431
BFGS:   12 16:22:57       -2.976586        0.0920
BFGS:   13 16:22:57       -2.977134        0.1871
BFGS:   14 16:22:57       -2.977900        0.2510
BFGS:   15 16:22:57       -2.979406        0.2807
BFGS:   16 16:22:57       -2.982598        0.3824
BFGS:   17 16:22:57       -2.995941        0.4865
BFGS:   18 16:22:57       -3.025287        0.4047
BFGS:   19 16:22:57       -3.053584        0.4708
BFGS:   20 16:22:57       -3.071698        0.7114
BFGS:   21 16:22:57       -3.087695        0.5750
BFGS:   22 16:22:57       -3.099466        0.4346
BFGS:   23 16:22:57       -3.115677        0.3912
BFGS:   24 16:22:57       -3.134206        0.4610
BFGS:   25 16:22:57       -3.158465        0.6671
BFGS:   26 16:22:57       -3.185176        0.8645
BFGS:   27 16:22:57       -3.207815        1.0262
BFGS:   28 16:22:57       -3.223207        1.0500
BFGS:   29 16:22:57       -3.245188        0.8675
BFGS:   30 16:22:57       -3.282529        0.4572
BFGS:   31 16:22:57       -3.309108        0.2871
BFGS:   32 16:22:57       -3.311425        0.3244
BFGS:   33 16:22:57       -3.312986        0.3362
BFGS:   34 16:22:57       -3.314523        0.3642
BFGS:   35 16:22:57       -3.315479        0.3853
BFGS:   36 16:22:57       -3.316165        0.4022
BFGS:   37 16:22:57       -3.316610        0.4281
BFGS:   38 16:22:57       -3.316899        0.4522
BFGS:   39 16:22:57       -3.317031        0.4617
BFGS:   40 16:22:57       -3.317087        0.4694
BFGS:   41 16:22:57       -3.317105        0.4707
BFGS:   42 16:22:57       -3.317147        0.4740
BFGS:   43 16:22:57       -3.317190        0.4752
BFGS:   44 16:22:57       -3.317379        0.4769
BFGS:   45 16:22:57       -3.317795        0.4757
BFGS:   46 16:22:57       -3.318951        0.4655
BFGS:   47 16:22:57       -3.321810        0.4357
BFGS:   48 16:22:57       -3.327847        0.3740
BFGS:   49 16:22:57       -3.333957        0.2519
BFGS:   50 16:22:57       -3.338714        0.0602
BFGS:   51 16:22:57       -3.340089        0.0173
BFGS:   52 16:22:57       -3.340224        0.0034
BFGS:   53 16:22:57       -3.340226        0.0009
BFGS:   54 16:22:57       -3.340226        0.0001
BFGS:   55 16:22:57       -3.340226        0.0000
BFGS:   56 16:22:57       -3.340226        0.0000
BFGS:   57 16:22:57       -3.340226        0.0000
Minimization converged after 57 steps.
Maximum force component: 9.81216682557906e-10 eV/Angstrom
Maximum stress component: 2.0947741443157053e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Te']
basis =  [[0.    0.    0.875]
 [0.    0.5   0.375]]
cellpar =  Cell([3.3048359392364013, 4.397568564495683, 4.397568563637989])
forces =  [[ 0.00000000e+00  0.00000000e+00  9.81216683e-10]
 [ 0.00000000e+00  0.00000000e+00 -9.81216623e-10]]
stress =  [-1.05059654e-10 -1.82561805e-10 -2.09477414e-10  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -1.6701128326663752
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_oP2_25_a_b, while relaxed is AB_tP2_123_a_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.