element(s):
['Hg', 'Se']
AFLOW prototype label:
AB_cF8_225_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:
['5.7951']
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. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[5.7951, 0, 0], [0, 5.7951, 0], [0, 0, 5.7951]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:10:43      -14.233562         3.199008
BFGS:    1 12:10:43      -14.678720         3.295217
BFGS:    2 12:10:44      -15.181027         3.402558
BFGS:    3 12:10:44      -15.699588         3.511902
BFGS:    4 12:10:44      -16.234687         3.623033
BFGS:    5 12:10:44      -16.786574         3.735688
BFGS:    6 12:10:45      -17.355454         3.849548
BFGS:    7 12:10:45      -17.941480         3.964230
BFGS:    8 12:10:45      -18.544742         4.079281
BFGS:    9 12:10:45      -19.165256         4.194163
BFGS:   10 12:10:45      -19.802951         4.308243
BFGS:   11 12:10:46      -20.459972         4.474027
BFGS:   12 12:10:46      -21.139563         4.586726
BFGS:   13 12:10:46      -21.835826         4.696154
BFGS:   14 12:10:46      -22.548187         4.801149
BFGS:   15 12:10:46      -23.275882         4.900367
BFGS:   16 12:10:47      -24.017931         4.992250
BFGS:   17 12:10:47      -24.773101         5.075002
BFGS:   18 12:10:47      -25.539872         5.146547
BFGS:   19 12:10:47      -26.316386         5.204496
BFGS:   20 12:10:47      -27.100404         5.246100
BFGS:   21 12:10:47      -27.889242         5.268198
BFGS:   22 12:10:48      -28.679849         5.268429
BFGS:   23 12:10:48      -29.469086         5.251077
BFGS:   24 12:10:48      -30.253272         5.206988
BFGS:   25 12:10:48      -31.027587         5.110464
BFGS:   26 12:10:49      -31.784223         4.970144
BFGS:   27 12:10:49      -32.516081         4.778809
BFGS:   28 12:10:49      -33.214903         4.528185
BFGS:   29 12:10:49      -33.871100         4.208782
BFGS:   30 12:10:49      -34.473558         3.809719
BFGS:   31 12:10:49      -35.009432         3.318689
BFGS:   32 12:10:49      -35.463840         2.721045
BFGS:   33 12:10:49      -35.819606         2.000529
BFGS:   34 12:10:49      -36.058931         1.239615
BFGS:   35 12:10:49      -36.170575         0.219837
BFGS:   36 12:10:49      -36.173770         0.023691
BFGS:   37 12:10:49      -36.173807         0.000390
BFGS:   38 12:10:49      -36.173807         0.000001
BFGS:   39 12:10:49      -36.173807         0.000000
Minimization converged after 39 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.3080214142058745e-12 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 1.70305310e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [3.02523002e-48 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[4.523475977173013, -2.561506247835999e-32, 7.293175819204834e-33], [-4.095102545816688e-32, 4.523475977173013, -1.0484015124852314e-18], [-5.647029488857491e-33, -1.0484015124852253e-18, 4.523475977173013]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.30802141e-12 -1.30802141e-12 -1.30802141e-12 -1.41901968e-29
  1.00397901e-34  3.54724215e-52]
energy per atom =  -4.521725848187476
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0