element(s):
['Te', 'Zn']
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:
['4.3218', '2.2523948', '0.49274662', '0.48326343']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te', 'Zn']
representative atom coordinates =  [[0.50725338 0.         0.33333333]
 [0.51673657 0.         0.83333333]]
spacegroup =  152
cell =  [[4.3218, 0, 0], [-2.1609, 3.7427885900756, 0], [0, 0, 9.7344]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:09:39      -11.643576         2.420587
BFGS:    1 13:09:39      -11.746308         1.980764
BFGS:    2 13:09:39      -11.858318         1.393203
BFGS:    3 13:09:39      -11.931106         0.863877
BFGS:    4 13:09:39      -11.969381         0.395528
BFGS:    5 13:09:39      -11.979196         0.136841
BFGS:    6 13:09:39      -11.980752         0.158559
BFGS:    7 13:09:39      -11.986781         0.202717
BFGS:    8 13:09:39      -11.994587         0.212583
BFGS:    9 13:09:39      -12.003969         0.172290
BFGS:   10 13:09:39      -12.010007         0.098490
BFGS:   11 13:09:39      -12.011902         0.089255
BFGS:   12 13:09:39      -12.012549         0.092467
BFGS:   13 13:09:39      -12.013840         0.123636
BFGS:   14 13:09:39      -12.015295         0.115083
BFGS:   15 13:09:39      -12.016559         0.082623
BFGS:   16 13:09:39      -12.017400         0.089773
BFGS:   17 13:09:39      -12.018313         0.085994
BFGS:   18 13:09:39      -12.019806         0.087313
BFGS:   19 13:09:40      -12.021921         0.110833
BFGS:   20 13:09:40      -12.023509         0.080539
BFGS:   21 13:09:40      -12.024188         0.029604
BFGS:   22 13:09:40      -12.024300         0.002211
BFGS:   23 13:09:40      -12.024302         0.000454
BFGS:   24 13:09:40      -12.024302         0.000005
BFGS:   25 13:09:40      -12.024302         0.000000
BFGS:   26 13:09:40      -12.024302         0.000000
BFGS:   27 13:09:40      -12.024302         0.000000
Minimization converged after 27 steps.
Maximum force component: 1.5140539897132443e-09 eV/Angstrom
Maximum stress component: 3.9732917422856273e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn']
basis =  [[5.00000000e-01 0.00000000e+00 3.33333330e-01]
 [1.05429960e-16 5.00000000e-01 6.66666663e-01]
 [5.00000000e-01 5.00000000e-01 9.99999997e-01]
 [5.00000000e-01 0.00000000e+00 8.33333330e-01]
 [0.00000000e+00 5.00000000e-01 1.66666663e-01]
 [5.00000000e-01 5.00000000e-01 4.99999997e-01]]
cellpar =  Cell([[4.212172790923832, 5.04611512900983e-18, 2.3146578969144384e-40], [-2.106086395461916, 3.6478486420696354, 1.1741178182253263e-39], [5.5325890284928384e-40, 5.4678059418727845e-37, 10.463856251922984]])
forces =  [[ 1.51405399e-09  1.81381228e-27 -3.43938630e-31]
 [-7.57026995e-10  1.31120922e-09  4.22033439e-49]
 [-7.57026995e-10 -1.31120922e-09 -5.05233184e-49]
 [-4.67970581e-10 -5.60621215e-28 -2.57157494e-50]
 [ 2.33985290e-10 -4.05274411e-10 -8.59846574e-32]
 [ 2.33985290e-10  4.05274411e-10 -1.71969315e-31]]
stress =  [ 1.79832382e-10  1.79832382e-10  3.97329174e-10  1.29167090e-33
  7.33335660e-47 -2.24467269e-27]
energy per atom =  -2.004050370542934
===============================================
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.