element(s):
['S', 'Zn']
AFLOW prototype label:
AB_hR2_160_a_a
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:
['3.8014586', '2.4418902', '0.73711944', '0.98788056']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['S', 'Zn']
representative atom coordinates =  [[0.         0.         0.73711944]
 [0.         0.         0.98788056]]
spacegroup =  160
cell =  [[3.8015, 0, 0], [-1.90075, 3.2921955724865, 0], [0, 0, 9.2827]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:23:41      -18.467329         0.225088
BFGS:    1 13:23:41      -18.469492         0.196389
BFGS:    2 13:23:41      -18.477137         0.151433
BFGS:    3 13:23:41      -18.478828         0.098480
BFGS:    4 13:23:41      -18.479890         0.025404
BFGS:    5 13:23:41      -18.479950         0.008912
BFGS:    6 13:23:41      -18.479955         0.007649
BFGS:    7 13:23:41      -18.479957         0.007505
BFGS:    8 13:23:41      -18.479967         0.006976
BFGS:    9 13:23:41      -18.479983         0.008666
BFGS:   10 13:23:41      -18.480005         0.008493
BFGS:   11 13:23:42      -18.480020         0.004552
BFGS:   12 13:23:42      -18.480024         0.001114
BFGS:   13 13:23:42      -18.480025         0.000096
BFGS:   14 13:23:42      -18.480025         0.000008
BFGS:   15 13:23:42      -18.480025         0.000000
BFGS:   16 13:23:42      -18.480025         0.000000
BFGS:   17 13:23:42      -18.480025         0.000000
Minimization converged after 17 steps.
Maximum force component: 1.6999739509600729e-09 eV/Angstrom
Maximum stress component: 6.454058297236998e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['S', 'S', 'S', 'Zn', 'Zn', 'Zn']
basis =  [[2.62946580e-32 7.44661452e-33 7.37500000e-01]
 [6.66666667e-01 3.33333333e-01 7.08333333e-02]
 [3.33333333e-01 6.66666667e-01 4.04166667e-01]
 [1.46468904e-17 0.00000000e+00 9.87500000e-01]
 [6.66666667e-01 3.33333333e-01 3.20833333e-01]
 [3.33333333e-01 6.66666667e-01 6.54166667e-01]]
cellpar =  Cell([[3.822618442583003, -2.5728907576838464e-18, 3.000826903838841e-17], [-1.9113092212915015, 3.310484680251788, 5.875502308162217e-17], [-1.5018457318623767e-16, 2.0745900381735191e-16, 9.363464665408467]])
forces =  [[-2.72666010e-26  3.76649996e-26  1.69997391e-09]
 [-2.72666010e-26  3.76649996e-26  1.69997391e-09]
 [-2.72665592e-26  3.76649996e-26  1.69997391e-09]
 [ 2.72666855e-26 -3.76652908e-26 -1.69997395e-09]
 [ 2.72666855e-26 -3.76652908e-26 -1.69997395e-09]
 [ 2.72667693e-26 -3.76650006e-26 -1.69997395e-09]]
stress =  [2.56165994e-12 2.56165994e-12 6.45405830e-11 1.39532219e-25
 4.83876076e-26 6.85176007e-28]
energy per atom =  -3.0800041305458667
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hR2_160_a_a, while relaxed is AB_cF8_216_a_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.