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 17:21:43       -0.884259         1.348709
BFGS:    1 17:21:43       -0.950256         1.158935
BFGS:    2 17:21:44       -1.029858         0.316933
BFGS:    3 17:21:44       -1.031790         0.261698
BFGS:    4 17:21:44       -1.045059         0.616146
BFGS:    5 17:21:44       -1.054402         0.947588
BFGS:    6 17:21:44       -1.073956         0.822123
BFGS:    7 17:21:44       -1.107845         0.042875
BFGS:    8 17:21:44       -1.107982         0.042014
BFGS:    9 17:21:44       -1.108016         0.012094
BFGS:   10 17:21:44       -1.108018         0.000286
BFGS:   11 17:21:44       -1.108018         0.000010
BFGS:   12 17:21:44       -1.108018         0.000000
BFGS:   13 17:21:44       -1.108018         0.000000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.1109052764291734e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.940397196543928, 2.4195463878849713e-34, -1.5050148962918258e-32], [-1.3376147778054242e-34, 3.940397196543928, 1.4386141608418295e-17], [3.322619141527655e-33, 1.5967227857693916e-17, 3.2747143048192293]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.69062839e-11 -2.69062839e-11 -4.11090528e-11  1.23806424e-26
 -1.50800173e-45  3.86579186e-61]
energy per atom =  -0.5540091498429496
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0