element(s):
['Hg']
AFLOW prototype label:
A_hP3_191_ad
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4876', '0.58965668']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hg', 'Hg']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]]
spacegroup =  191
cell =  [[5.4876, 0, 0], [-2.7438, 4.7524010058075, 0], [0, 0, 3.2358]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:05:10       -1.142177         1.352659
BFGS:    1 16:05:10       -1.217838         1.324559
BFGS:    2 16:05:10       -1.378601         0.996850
BFGS:    3 16:05:10       -1.451707         0.259845
BFGS:    4 16:05:10       -1.454038         0.318007
BFGS:    5 16:05:10       -1.456906         0.232761
BFGS:    6 16:05:10       -1.458667         0.049325
BFGS:    7 16:05:10       -1.458752         0.005125
BFGS:    8 16:05:10       -1.458754         0.000286
BFGS:    9 16:05:10       -1.458754         0.000019
BFGS:   10 16:05:10       -1.458754         0.000001
BFGS:   11 16:05:10       -1.458754         0.000000
Minimization converged after 11 steps.
Maximum force component: 3.2277088890563886e-32 eV/Angstrom
Maximum stress component: 2.260089867673339e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]
 [0.66666667 0.33333333 0.5       ]]
cellpar =  Cell([[5.237257101535133, 5.0700072846428595e-17, 2.5066472848170637e-36], [-2.6186285507675664, 4.535597696079882, -2.7052568324428437e-36], [3.3885586838943534e-38, -2.6308028887822328e-36, 3.151946690685602]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 3.22770889e-32 -1.86351860e-32  1.01173809e-34]
 [-1.36168969e-32  1.42675643e-32 -1.10846218e-68]]
stress =  [ 2.26008987e-10  2.26008987e-10  2.17897811e-10 -8.98123038e-36
 -1.55559473e-35  7.18547198e-26]
energy per atom =  -0.48625132158424994
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0