element(s):
['Hg', 'S']
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:
['6.0059']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hg', 'S']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.0059, 0, 0], [0, 6.0059, 0], [0, 0, 6.0059]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:25:48       -9.625579         1.924329
BFGS:    1 16:25:48       -9.785177         1.945951
BFGS:    2 16:25:48      -10.079938         1.984327
BFGS:    3 16:25:48      -10.380285         2.019865
BFGS:    4 16:25:48      -10.685755         2.052545
BFGS:    5 16:25:49      -10.995875         2.081754
BFGS:    6 16:25:49      -11.310073         2.106797
BFGS:    7 16:25:49      -11.627666         2.126882
BFGS:    8 16:25:49      -11.947844         2.141106
BFGS:    9 16:25:49      -12.270785         2.159768
BFGS:   10 16:25:50      -12.594845         2.159596
BFGS:   11 16:25:50      -12.918197         2.150084
BFGS:   12 16:25:50      -13.239328         2.129734
BFGS:   13 16:25:50      -13.556490         2.096848
BFGS:   14 16:25:51      -13.867660         2.049500
BFGS:   15 16:25:51      -14.170508         1.985504
BFGS:   16 16:25:51      -14.462363         1.902581
BFGS:   17 16:25:51      -14.740165         1.797536
BFGS:   18 16:25:52      -15.000369         1.667372
BFGS:   19 16:25:52      -15.238941         1.508479
BFGS:   20 16:25:52      -15.453577         1.346568
BFGS:   21 16:25:52      -15.638987         1.118908
BFGS:   22 16:25:53      -15.787119         0.848599
BFGS:   23 16:25:53      -15.891137         0.529667
BFGS:   24 16:25:53      -15.943993         0.161667
BFGS:   25 16:25:53      -15.948660         0.022098
BFGS:   26 16:25:54      -15.948745         0.000667
BFGS:   27 16:25:54      -15.948745         0.000003
BFGS:   28 16:25:54      -15.948745         0.000000
Minimization converged after 28 steps.
Maximum force component: 8.39372330752532e-31 eV/Angstrom
Maximum stress component: 1.611808715668589e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'S', 'S', 'S', 'S']
basis =  [[1.92684658e-33 2.07240137e-34 1.79703307e-33]
 [2.57819111e-34 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([[5.107348026688392, 8.185579688792551e-33, -2.1965390404450146e-32], [3.066803287588987e-33, 5.107348026688392, 1.0268430871366836e-16], [-2.0451985988944472e-32, 1.026843087136684e-16, 5.107348026688392]])
forces =  [[-3.57148202e-65  1.04921541e-32  1.04921541e-32]
 [ 4.19686165e-32  4.19686165e-32  4.19686165e-32]
 [ 4.45916551e-32  5.24607707e-32  1.05473485e-48]
 [ 1.57382312e-32  1.05473485e-48  5.24607707e-32]
 [ 8.40137174e-64  8.39372331e-31 -8.39372331e-32]
 [ 3.77717549e-31 -6.29529248e-32 -7.23958635e-31]
 [ 2.62303853e-32  4.61654782e-31 -5.03623398e-31]
 [ 4.19686165e-31 -1.46890158e-31  4.19686165e-32]]
stress =  [-1.61180872e-11 -1.61180872e-11 -1.61180872e-11  5.60204131e-27
 -1.26008049e-33  3.86318961e-49]
energy per atom =  -1.9935931046372444
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0