element(s):
['Hg', 'Te']
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:
['6.643']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hg', 'Te']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.643, 0, 0], [0, 6.643, 0], [0, 0, 6.643]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:18:15      -12.190386         0.708311
BFGS:    1 15:18:15      -12.211439         0.678712
BFGS:    2 15:18:15      -12.302059         0.528429
BFGS:    3 15:18:15      -12.369627         0.371338
BFGS:    4 15:18:15      -12.413111         0.207274
BFGS:    5 15:18:15      -12.431451         0.036048
BFGS:    6 15:18:15      -12.432007         0.000932
BFGS:    7 15:18:15      -12.432007         0.000004
BFGS:    8 15:18:15      -12.432007         0.000000
Minimization converged after 8 steps.
Maximum force component: 3.848573586279684e-31 eV/Angstrom
Maximum stress component: 1.2895329863423391e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'Te', 'Te', 'Te', 'Te']
basis =  [[3.84761745e-34 0.00000000e+00 3.85170316e-34]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.96263045e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [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([[6.460001037245728, 1.2221746057425854e-33, 6.772074422270444e-33], [-1.1845333729353742e-33, 6.460001037245728, -3.154359202410949e-18], [-9.52607942055601e-34, -3.1543592024109438e-18, 6.460001037245728]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 6.63547170e-33  3.31773585e-33  3.31773585e-33]
 [ 4.14716981e-33  7.84607557e-67  4.34751364e-66]
 [ 3.66931232e-67  1.21501497e-51 -2.48830189e-33]
 [-3.98128302e-32 -9.45554717e-32 -3.45044528e-31]
 [-3.06890566e-32  2.45512453e-31 -3.84857359e-31]
 [-1.57592453e-32  1.16120755e-32  3.31773585e-31]
 [-7.29901887e-32  1.45980377e-31  1.85793208e-31]]
stress =  [ 1.28953299e-11  1.28953299e-11  1.28953299e-11  2.86395348e-27
 -7.35736202e-61 -7.87822774e-61]
energy per atom =  -1.5540008765954543
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0