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 11:27:35      -11.643576         2.420587
BFGS:    1 11:27:35      -11.746308         1.980764
BFGS:    2 11:27:35      -11.858318         1.393203
BFGS:    3 11:27:35      -11.931106         0.863877
BFGS:    4 11:27:35      -11.969381         0.395528
BFGS:    5 11:27:35      -11.979196         0.136841
BFGS:    6 11:27:35      -11.980752         0.158559
BFGS:    7 11:27:35      -11.986781         0.202717
BFGS:    8 11:27:35      -11.994587         0.212583
BFGS:    9 11:27:35      -12.003969         0.172290
BFGS:   10 11:27:35      -12.010007         0.098490
BFGS:   11 11:27:35      -12.011902         0.089255
BFGS:   12 11:27:35      -12.012549         0.092467
BFGS:   13 11:27:35      -12.013840         0.123636
BFGS:   14 11:27:35      -12.015295         0.115083
BFGS:   15 11:27:35      -12.016559         0.082623
BFGS:   16 11:27:35      -12.017400         0.089773
BFGS:   17 11:27:35      -12.018313         0.085994
BFGS:   18 11:27:35      -12.019806         0.087313
BFGS:   19 11:27:35      -12.021921         0.110833
BFGS:   20 11:27:35      -12.023509         0.080539
BFGS:   21 11:27:35      -12.024188         0.029604
BFGS:   22 11:27:35      -12.024300         0.002211
BFGS:   23 11:27:35      -12.024302         0.000454
BFGS:   24 11:27:35      -12.024302         0.000005
BFGS:   25 11:27:35      -12.024302         0.000000
BFGS:   26 11:27:35      -12.024302         0.000000
BFGS:   27 11:27:35      -12.024302         0.000000
Minimization converged after 27 steps.
Maximum force component: 1.5140540013341153e-09 eV/Angstrom
Maximum stress component: 3.973291593824096e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn']
basis =  [[5.00000000e-01 1.09816928e-32 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]
 [2.63574901e-16 5.00000000e-01 1.66666663e-01]
 [5.00000000e-01 5.00000000e-01 4.99999997e-01]]
cellpar =  Cell([[4.212172790923832, 1.76429847290918e-17, -1.3649290425815266e-38], [-2.106086395461916, 3.6478486420696377, -1.816212574199694e-38], [-3.157574941972385e-38, -6.312183825946961e-37, 10.46385625192298]])
forces =  [[ 1.51405400e-09  6.34196246e-27 -4.90620015e-48]
 [-7.57027001e-10  1.31120923e-09 -6.52832648e-48]
 [-7.57027001e-10 -1.31120923e-09 -6.87877260e-31]
 [-4.67970890e-10 -1.95988949e-27  5.15907945e-31]
 [ 2.33985445e-10 -4.05274679e-10 -1.37575452e-30]
 [ 2.33985445e-10  4.05274679e-10 -6.87877260e-31]]
stress =  [ 1.79832428e-10  1.79832428e-10  3.97329159e-10 -7.20414652e-47
 -2.78264118e-47 -1.64612869e-26]
energy per atom =  -2.004050370542933
===============================================
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.