element(s):
['Hg']
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:
['3.9368596', '1.6010937']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hg']
representative atom coordinates =  [[0 0 0]]
spacegroup =  166
cell =  [[3.9369, 0, 0], [-1.96845, 3.409455412159, 0], [0, 0, 6.3033]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:58:33       -1.162882         1.298370
BFGS:    1 14:58:33       -1.205504         0.964874
BFGS:    2 14:58:33       -1.265566         0.192962
BFGS:    3 14:58:33       -1.269055         0.067239
BFGS:    4 14:58:33       -1.269282         0.078463
BFGS:    5 14:58:33       -1.269695         0.113797
BFGS:    6 14:58:33       -1.270826         0.172454
BFGS:    7 14:58:33       -1.273434         0.251169
BFGS:    8 14:58:33       -1.277963         0.319233
BFGS:    9 14:58:33       -1.282455         0.337668
BFGS:   10 14:58:33       -1.287186         0.325573
BFGS:   11 14:58:33       -1.292006         0.291078
BFGS:   12 14:58:33       -1.296577         0.239365
BFGS:   13 14:58:33       -1.300443         0.176252
BFGS:   14 14:58:33       -1.303211         0.108997
BFGS:   15 14:58:33       -1.304726         0.044961
BFGS:   16 14:58:33       -1.305096         0.002819
BFGS:   17 14:58:33       -1.305100         0.000298
BFGS:   18 14:58:33       -1.305100         0.000102
BFGS:   19 14:58:33       -1.305100         0.000012
BFGS:   20 14:58:33       -1.305100         0.000000
BFGS:   21 14:58:33       -1.305100         0.000000
Minimization converged after 21 steps.
Maximum force component: 8.999735631689665e-32 eV/Angstrom
Maximum stress component: 1.5188610182979455e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg']
basis =  [[0.00000000e+00 0.00000000e+00 2.36247407e-32]
 [6.66666667e-01 3.33333333e-01 3.33333333e-01]
 [3.33333333e-01 6.66666667e-01 6.66666667e-01]]
cellpar =  Cell([[4.471208572216075, 3.008906385222592e-17, -7.28320180888337e-17], [-2.2356042861080376, 3.8721802091578694, -2.273789489125217e-16], [-3.5980776636835244e-16, 3.362711906369651e-17, 5.476089732195258]])
forces =  [[-4.28648116e-32 -2.12125805e-32  6.56230723e-32]
 [-3.98030394e-32 -5.30314511e-33 -8.99973563e-32]
 [-4.89883561e-32 -2.12125805e-32  5.99982375e-32]]
stress =  [ 1.51886102e-10  1.51886102e-10  6.33194902e-11  1.60501792e-26
  1.53998648e-26 -7.31775981e-27]
energy per atom =  -0.4350334596575614
===============================================
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.