element(s):
['Hg', 'Te']
AFLOW prototype label:
AB_cP2_221_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8004']
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. ]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[3.8004, 0, 0], [0, 3.8004, 0], [0, 0, 3.8004]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:19:04       -4.454970        4.1437
BFGS:    1 15:19:04       -5.123059        4.7769
BFGS:    2 15:19:04       -5.893594        5.4983
BFGS:    3 15:19:04       -6.775750        6.2726
BFGS:    4 15:19:04       -7.778715        7.0992
BFGS:    5 15:19:04       -8.903116        7.8799
BFGS:    6 15:19:04      -10.139310        8.5742
BFGS:    7 15:19:04      -11.451361        8.8294
BFGS:    8 15:19:04      -12.753149        8.3299
BFGS:    9 15:19:04      -13.874326        6.3009
BFGS:   10 15:19:04      -14.499920        1.4041
BFGS:   11 15:19:04      -14.514479        0.8047
BFGS:   12 15:19:04      -14.520249        0.0578
BFGS:   13 15:19:04      -14.520280        0.0020
BFGS:   14 15:19:04      -14.520280        0.0000
BFGS:   15 15:19:04      -14.520280        0.0000
Minimization converged after 15 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.8205213687650366e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Te']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.8322939693916163, 1.0423833510845196e-32, 1.163011400502225e-33], [7.488949778485272e-33, 2.8322939693916163, -7.903558366382363e-18], [8.149007340231631e-34, -7.903558366382362e-18, 2.8322939693916167]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 2.82052137e-11  2.82052137e-11  2.82052137e-11  3.03229569e-27
  1.87637798e-60 -3.79671373e-60]
energy per atom =  -7.260139965705254
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0