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 19:10:49      -12.190386         0.708311
BFGS:    1 19:10:49      -12.211439         0.678712
BFGS:    2 19:10:49      -12.302059         0.528429
BFGS:    3 19:10:49      -12.369627         0.371338
BFGS:    4 19:10:49      -12.413111         0.207274
BFGS:    5 19:10:49      -12.431451         0.036048
BFGS:    6 19:10:49      -12.432007         0.000932
BFGS:    7 19:10:49      -12.432007         0.000004
BFGS:    8 19:10:49      -12.432007         0.000000
Minimization converged after 8 steps.
Maximum force component: 7.73032453106178e-31 eV/Angstrom
Maximum stress component: 1.2895310101785963e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'Te', 'Te', 'Te', 'Te']
basis =  [[2.56044197e-34 1.28379656e-34 2.56774986e-34]
 [1.28438256e-34 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 4.77010436e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.19252609e-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([[6.460001037245728, 1.4180541038382762e-34, 3.4276439167451516e-34], [-5.6291727225243035e-33, 6.460001037245728, 1.0652173523591207e-17], [-1.3445412302084916e-34, 1.0652173523591214e-17, 6.460001037245728]])
forces =  [[-2.65418868e-32  3.98128302e-32 -1.32709434e-32]
 [ 2.65418868e-32 -2.65418868e-32  2.65418868e-32]
 [ 3.98128302e-32 -3.98128302e-32 -2.65418868e-32]
 [-3.98128302e-32  2.65418868e-32  1.32709434e-32]
 [ 1.32709434e-31  6.23734340e-31 -3.54997736e-31]
 [ 6.30369812e-32 -7.19948680e-31  2.65418868e-32]
 [-3.62047925e-31  6.23734340e-31  7.96256604e-32]
 [-3.18502642e-31 -7.73032453e-31  7.43172830e-31]]
stress =  [1.28953101e-11 1.28953101e-11 1.28953101e-11 1.18892242e-29
 2.95362452e-34 3.40959016e-51]
energy per atom =  -1.5540008765954538
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0