element(s):
['S']
AFLOW prototype label:
A_hR1_166_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.6578933', '1.2150295']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['S']
representative atom coordinates =  [[0 0 0]]
spacegroup =  166
cell =  [[3.6579, 0, 0], [-1.82895, 3.1678343245031, 0], [0, 0, 4.4444]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:51:47       10.091258       32.4166
BFGS:    1 15:51:47        6.042677       23.8947
BFGS:    2 15:51:47        2.975886       18.1133
BFGS:    3 15:51:47        0.615286       14.6107
BFGS:    4 15:51:47       -1.314888       12.4741
BFGS:    5 15:51:47       -2.950489       10.6479
BFGS:    6 15:51:47       -4.336411        8.8649
BFGS:    7 15:51:47       -5.480555        7.1803
BFGS:    8 15:51:47       -6.391427        5.5956
BFGS:    9 15:51:47       -7.082734        4.1126
BFGS:   10 15:51:47       -7.568229        2.7296
BFGS:   11 15:51:47       -7.861374        1.4462
BFGS:   12 15:51:47       -7.975099        0.2606
BFGS:   13 15:51:47       -7.977494        0.0830
BFGS:   14 15:51:47       -7.977618        0.0669
BFGS:   15 15:51:47       -7.978232        0.0805
BFGS:   16 15:51:47       -7.979069        0.1040
BFGS:   17 15:51:47       -7.980079        0.0876
BFGS:   18 15:51:47       -7.980550        0.0373
BFGS:   19 15:51:47       -7.980636        0.0075
BFGS:   20 15:51:47       -7.980640        0.0004
BFGS:   21 15:51:47       -7.980640        0.0000
BFGS:   22 15:51:47       -7.980640        0.0000
BFGS:   23 15:51:47       -7.980640        0.0000
BFGS:   24 15:51:47       -7.980640        0.0000
Minimization converged after 24 steps.
Maximum force component: 5.853301890041641e-32 eV/Angstrom
Maximum stress component: 1.763148374884439e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['S', 'S', 'S']
basis =  [[2.96904127e-33 3.50858270e-34 1.54074396e-32]
 [6.66666667e-01 3.33333333e-01 3.33333333e-01]
 [3.33333333e-01 6.66666667e-01 6.66666667e-01]]
cellpar =  Cell([[4.362017033902395, -5.070434455301035e-18, 3.3204093318874405e-17], [-2.1810085169511977, 3.777617563099923, 3.023961781430143e-17], [-2.253088243046815e-16, -3.6247922964398053e-16, 5.342357991044388]])
forces =  [[ 1.19480025e-32  2.06945473e-32 -4.38997642e-32]
 [ 1.19480025e-32  2.06945473e-32 -2.92665095e-32]
 [ 1.19480025e-32  2.06945473e-32 -5.85330189e-32]]
stress =  [-1.25531246e-11 -1.25531246e-11 -1.76314837e-11 -8.27613430e-28
 -4.62583701e-28 -3.84101937e-27]
energy per atom =  -2.660213261138033
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hR1_166_a, while relaxed is A_cP1_221_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.