element(s):
['Hg', 'Se']
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:
['6.2599']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hg', 'Se']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.2599, 0, 0], [0, 6.2599, 0], [0, 0, 6.2599]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:18:08      -10.519155         2.048675
BFGS:    1 15:18:08      -10.700034         2.071411
BFGS:    2 15:18:08      -11.013545         2.108300
BFGS:    3 15:18:08      -11.332377         2.142246
BFGS:    4 15:18:08      -11.656041         2.172623
BFGS:    5 15:18:08      -11.983949         2.198718
BFGS:    6 15:18:08      -12.317018         2.250212
BFGS:    7 15:18:08      -12.655861         2.266622
BFGS:    8 15:18:08      -12.996656         2.276050
BFGS:    9 15:18:08      -13.338325         2.277892
BFGS:   10 15:18:08      -13.679521         2.269679
BFGS:   11 15:18:08      -14.018678         2.250441
BFGS:   12 15:18:08      -14.354016         2.218454
BFGS:   13 15:18:08      -14.683479         2.171764
BFGS:   14 15:18:08      -15.004699         2.108153
BFGS:   15 15:18:08      -15.314954         2.025113
BFGS:   16 15:18:08      -15.611120         1.919799
BFGS:   17 15:18:08      -15.889620         1.788986
BFGS:   18 15:18:08      -16.146360         1.629025
BFGS:   19 15:18:09      -16.376664         1.435774
BFGS:   20 15:18:09      -16.575194         1.204545
BFGS:   21 15:18:09      -16.736341         0.935426
BFGS:   22 15:18:09      -16.853057         0.612059
BFGS:   23 15:18:09      -16.923051         0.280255
BFGS:   24 15:18:09      -16.935749         0.087799
BFGS:   25 15:18:09      -16.937002         0.004400
BFGS:   26 15:18:09      -16.937005         0.000064
BFGS:   27 15:18:09      -16.937005         0.000000
BFGS:   28 15:18:09      -16.937005         0.000000
Minimization converged after 28 steps.
Maximum force component: 2.1544546804098335e-30 eV/Angstrom
Maximum stress component: 2.426310464216357e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'Se', 'Se', 'Se', 'Se']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.15180347e-33]
 [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([[5.350718240886943, -6.135742974800016e-33, -3.570297875385996e-33], [1.559993274741717e-32, 5.350718240886943, 3.9393186965636824e-17], [-7.533962196754883e-33, 3.9393186965636836e-17, 5.350718240886943]])
forces =  [[ 4.39684629e-32  3.98464195e-32  2.93358271e-49]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 6.40946722e-65  2.19842314e-32  1.61852839e-49]
 [ 2.19842314e-32 -2.52096237e-65 -1.46691063e-65]
 [ 8.35400794e-31 -4.39684629e-31  1.19814061e-30]
 [ 1.64881736e-31  1.75873851e-31 -2.15445468e-30]
 [ 4.86401120e-31  1.31905389e-31  7.47463869e-31]
 [ 4.39684629e-32  3.90220108e-31  2.87288790e-48]]
stress =  [ 2.42631046e-14  2.42631046e-14  2.42631046e-14  8.44096485e-30
 -1.14806117e-33 -3.33374829e-49]
energy per atom =  -2.1171256480156706
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0