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 16:05:04      -18.467329        0.2251
BFGS:    1 16:05:04      -18.469492        0.1964
BFGS:    2 16:05:04      -18.477137        0.1514
BFGS:    3 16:05:05      -18.478828        0.0985
BFGS:    4 16:05:05      -18.479890        0.0254
BFGS:    5 16:05:05      -18.479950        0.0089
BFGS:    6 16:05:05      -18.479955        0.0076
BFGS:    7 16:05:05      -18.479957        0.0075
BFGS:    8 16:05:05      -18.479967        0.0070
BFGS:    9 16:05:05      -18.479983        0.0087
BFGS:   10 16:05:05      -18.480005        0.0085
BFGS:   11 16:05:05      -18.480020        0.0046
BFGS:   12 16:05:05      -18.480024        0.0011
BFGS:   13 16:05:05      -18.480025        0.0001
BFGS:   14 16:05:05      -18.480025        0.0000
BFGS:   15 16:05:05      -18.480025        0.0000
BFGS:   16 16:05:05      -18.480025        0.0000
BFGS:   17 16:05:05      -18.480025        0.0000
Minimization converged after 17 steps.
Maximum force component: 1.6999663342553703e-09 eV/Angstrom
Maximum stress component: 6.454052113299994e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['S', 'S', 'S', 'Zn', 'Zn', 'Zn']
basis =  [[0.00000000e+00 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([[3.822618442583004, -6.052824090650589e-18, 3.000826903838916e-17], [-1.911309221291502, 3.310484680251787, 5.87550230816236e-17], [-1.5018457318623592e-16, 2.074590038173569e-16, 9.363464665408468]])
forces =  [[-2.72664796e-26  3.76648319e-26  1.69996633e-09]
 [-2.72664796e-26  3.76648319e-26  1.69996633e-09]
 [-2.72664796e-26  3.76648319e-26  1.69996633e-09]
 [ 2.72661438e-26 -3.76646133e-26 -1.69996629e-09]
 [ 2.72662276e-26 -3.76645407e-26 -1.69996629e-09]
 [ 2.72662276e-26 -3.76646858e-26 -1.69996629e-09]]
stress =  [ 2.56180166e-12  2.56180166e-12  6.45405211e-11  1.39532082e-25
  4.83875636e-26 -3.29247633e-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.