element(s):
['Hg']
AFLOW prototype label:
A_tI2_139_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:
['3.8678', '0.95715911']
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 =  139
cell =  [[3.8678, 0, 0], [0, 3.8678, 0], [0, 0, 3.7021]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:09:04       -0.884259        1.3487
BFGS:    1 17:09:04       -0.950256        1.1589
BFGS:    2 17:09:04       -1.029858        0.3169
BFGS:    3 17:09:04       -1.031790        0.2617
BFGS:    4 17:09:04       -1.045059        0.6161
BFGS:    5 17:09:04       -1.054402        0.9476
BFGS:    6 17:09:04       -1.073956        0.8221
BFGS:    7 17:09:04       -1.107845        0.0429
BFGS:    8 17:09:04       -1.107982        0.0420
BFGS:    9 17:09:04       -1.108016        0.0121
BFGS:   10 17:09:04       -1.108018        0.0003
BFGS:   11 17:09:04       -1.108018        0.0000
BFGS:   12 17:09:04       -1.108018        0.0000
BFGS:   13 17:09:04       -1.108018        0.0000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.110748005121274e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.9403971965439304, 2.5527687488278294e-34, 4.359416824520932e-34], [3.701155405509023e-34, 3.9403971965439295, 1.7282835890406417e-17], [-1.5348766395850873e-33, 1.4812754867555438e-17, 3.2747143048192306]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.69050942e-11 -2.69050942e-11 -4.11074801e-11 -3.21769698e-27
 -2.98508748e-35  1.11975931e-51]
energy per atom =  -0.5540091498429505
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0