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 16:01:09       10.091258        32.416608
BFGS:    1 16:01:09        6.042677        23.894687
BFGS:    2 16:01:09        2.975886        18.113308
BFGS:    3 16:01:09        0.615286        14.610714
BFGS:    4 16:01:09       -1.314888        12.474104
BFGS:    5 16:01:09       -2.950489        10.647855
BFGS:    6 16:01:09       -4.336411         8.864884
BFGS:    7 16:01:09       -5.480555         7.180303
BFGS:    8 16:01:09       -6.391427         5.595638
BFGS:    9 16:01:09       -7.082734         4.112556
BFGS:   10 16:01:09       -7.568229         2.729607
BFGS:   11 16:01:09       -7.861374         1.446211
BFGS:   12 16:01:09       -7.975099         0.260603
BFGS:   13 16:01:09       -7.977494         0.083047
BFGS:   14 16:01:09       -7.977618         0.066899
BFGS:   15 16:01:09       -7.978232         0.080497
BFGS:   16 16:01:09       -7.979069         0.104007
BFGS:   17 16:01:09       -7.980079         0.087561
BFGS:   18 16:01:09       -7.980550         0.037331
BFGS:   19 16:01:09       -7.980636         0.007549
BFGS:   20 16:01:09       -7.980640         0.000394
BFGS:   21 16:01:09       -7.980640         0.000038
BFGS:   22 16:01:09       -7.980640         0.000001
BFGS:   23 16:01:09       -7.980640         0.000000
BFGS:   24 16:01:09       -7.980640         0.000000
Minimization converged after 24 steps.
Maximum force component: 2.520806771004261e-31 eV/Angstrom
Maximum stress component: 1.7631664505877738e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['S', 'S', 'S']
basis =  [[0.00000000e+00 0.00000000e+00 2.32823531e-32]
 [6.66666667e-01 3.33333333e-01 3.33333333e-01]
 [3.33333333e-01 6.66666667e-01 6.66666667e-01]]
cellpar =  Cell([[4.362017033902396, 4.7896862528249143e-17, 3.320409331887414e-17], [-2.181008516951198, 3.7776175630999225, 3.023961781430083e-17], [-2.253088243046821e-16, -3.624792296439821e-16, 5.342357991044387]])
forces =  [[-7.16880147e-32 -4.13890946e-32 -2.52080677e-31]
 [-8.36360172e-32 -2.06945473e-32 -1.17066038e-31]
 [-7.16880147e-32 -4.13890946e-32 -2.34132076e-31]]
stress =  [-1.25532592e-11 -1.25532592e-11 -1.76316645e-11 -8.27622312e-28
 -4.62588690e-28  1.67716246e-28]
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.