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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_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 16:25:43      -11.182542         2.206194
BFGS:    1 16:25:43      -11.392496         2.234751
BFGS:    2 16:25:44      -11.731003         2.278271
BFGS:    3 16:25:44      -12.075844         2.319126
BFGS:    4 16:25:44      -12.426973         2.365087
BFGS:    5 16:25:44      -12.784339         2.399061
BFGS:    6 16:25:44      -13.146454         2.428272
BFGS:    7 16:25:44      -13.512537         2.451810
BFGS:    8 16:25:45      -13.881661         2.468639
BFGS:    9 16:25:45      -14.252735         2.477583
BFGS:   10 16:25:45      -14.624476         2.477307
BFGS:   11 16:25:45      -14.997660         2.499914
BFGS:   12 16:25:46      -15.371174         2.478058
BFGS:   13 16:25:46      -15.740362         2.441878
BFGS:   14 16:25:46      -16.102911         2.389163
BFGS:   15 16:25:46      -16.456159         2.317408
BFGS:   16 16:25:46      -16.797040         2.223768
BFGS:   17 16:25:47      -17.122035         2.105019
BFGS:   18 16:25:47      -17.427194         1.958127
BFGS:   19 16:25:47      -17.707823         1.777731
BFGS:   20 16:25:47      -17.959333         1.564536
BFGS:   21 16:25:48      -18.175033         1.303823
BFGS:   22 16:25:48      -18.348032         0.994122
BFGS:   23 16:25:48      -18.470478         0.628562
BFGS:   24 16:25:48      -18.534150         0.211612
BFGS:   25 16:25:49      -18.541069         0.033040
BFGS:   26 16:25:49      -18.541233         0.001135
BFGS:   27 16:25:49      -18.541233         0.000006
BFGS:   28 16:25:49      -18.541233         0.000000
Minimization converged after 28 steps.
Maximum force component: 3.8259349976533315e-31 eV/Angstrom
Maximum stress component: 3.871532194224378e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'Te', 'Te', 'Te', 'Te']
basis =  [[6.41156405e-34 0.00000000e+00 7.70371978e-34]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 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([[5.6435767810437065, 1.046801796983897e-32, -3.108244860370585e-32], [2.3143245085948294e-32, 5.6435767810437065, 1.3812563053938037e-17], [4.7178061415951853e-33, 1.3812563053937966e-17, 5.6435767810437065]])
forces =  [[ 6.95624545e-32  6.95624545e-32  4.63749697e-32]
 [ 2.31874848e-32  2.31874848e-32  2.31874848e-32]
 [-2.31874848e-32  5.67509948e-50  2.31874848e-32]
 [ 4.63749697e-32  2.31874848e-32  2.31874848e-32]
 [-1.07242117e-31  3.82593500e-31 -1.65210829e-31]
 [-8.11561969e-32 -2.66656076e-31 -3.47812273e-31]
 [-5.21718409e-32  3.65202886e-31  2.98538867e-31]
 [-5.21718409e-32 -2.20281106e-31  3.01437303e-31]]
stress =  [-3.87153219e-11 -3.87153219e-11 -3.87153219e-11 -1.10248323e-26
 -6.45000919e-35 -1.14410567e-50]
energy per atom =  -2.317654143653273
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0