element(s):
['Hg', 'S']
AFLOW prototype label:
AB_cF8_216_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.0059']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hg', 'S']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.0059, 0, 0], [0, 6.0059, 0], [0, 0, 6.0059]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:18:15      -15.798385         0.768717
BFGS:    1 15:18:15      -15.823062         0.729245
BFGS:    2 15:18:15      -15.918702         0.544605
BFGS:    3 15:18:15      -15.986032         0.351740
BFGS:    4 15:18:15      -16.023801         0.150423
BFGS:    5 15:18:15      -16.031959         0.005666
BFGS:    6 15:18:15      -16.031971         0.000086
BFGS:    7 15:18:15      -16.031971         0.000000
BFGS:    8 15:18:15      -16.031971         0.000000
Minimization converged after 8 steps.
Maximum force component: 1.012756381351176e-30 eV/Angstrom
Maximum stress component: 1.6037031470697975e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'S', 'S', 'S', 'S']
basis =  [[0.00000000e+00 1.28395330e-34 0.00000000e+00]
 [1.28395022e-34 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.63015334e-34]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar =  Cell([[5.858000494635141, -5.5941081011639656e-33, 5.8467656010761685e-33], [-2.0122045210290477e-33, 5.858000494635141, -1.4605817977532416e-17], [1.2086804527875478e-33, -1.460581797753241e-17, 5.858000494635141]])
forces =  [[ 4.96604560e-66 -6.00102020e-50  2.40684769e-32]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.96604560e-66 -6.00102020e-50  2.40684769e-32]
 [-7.75944626e-68  9.37659407e-52 -3.76069952e-34]
 [-5.53574970e-31  4.33232585e-31  1.01275638e-30]
 [ 2.76787485e-31  4.81369539e-31 -1.20342385e-32]
 [-4.81369539e-31  6.49848877e-31  1.68479339e-31]
 [ 1.20342385e-31  5.29506493e-31 -7.22054308e-32]]
stress =  [-1.60370315e-14 -1.60370315e-14 -1.60370315e-14  7.90987145e-31
  7.27270950e-64  6.21794392e-64]
energy per atom =  -2.0039963399136154
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0