element(s):
['Hg']
AFLOW prototype label:
A_mC6_12_ai
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.9199', '0.60088853', '1.5241305', '113.2851', '0.4279977', '0.66453824']
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.        ]
 [0.4279977  0.         0.66453824]]
spacegroup =  12
cell =  [[5.9199, 0, 0], [0, 3.5572, 0], [-3.5667332521417, 0, 8.2877939886357]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:39:00       -2.015805         2.280920
BFGS:    1 09:39:00       -2.226347         2.262022
BFGS:    2 09:39:00       -2.547220         2.211448
BFGS:    3 09:39:00       -2.849055         2.057032
BFGS:    4 09:39:00       -3.115638         1.833186
BFGS:    5 09:39:00       -3.330261         1.507088
BFGS:    6 09:39:00       -3.482030         1.068748
BFGS:    7 09:39:00       -3.563139         0.531374
BFGS:    8 09:39:00       -3.579746         0.415277
BFGS:    9 09:39:00       -3.584124         0.369761
BFGS:   10 09:39:00       -3.606539         0.169656
BFGS:   11 09:39:00       -3.617581         0.173177
BFGS:   12 09:39:00       -3.619960         0.170970
BFGS:   13 09:39:00       -3.622132         0.201881
BFGS:   14 09:39:00       -3.625424         0.192093
BFGS:   15 09:39:01       -3.628045         0.131229
BFGS:   16 09:39:01       -3.630701         0.137215
BFGS:   17 09:39:01       -3.633167         0.106538
BFGS:   18 09:39:01       -3.634755         0.053465
BFGS:   19 09:39:01       -3.635258         0.026108
BFGS:   20 09:39:01       -3.635378         0.025270
BFGS:   21 09:39:01       -3.635466         0.023843
BFGS:   22 09:39:01       -3.635635         0.029280
BFGS:   23 09:39:01       -3.635818         0.029626
BFGS:   24 09:39:01       -3.635921         0.015698
BFGS:   25 09:39:01       -3.635945         0.010980
BFGS:   26 09:39:01       -3.635952         0.010043
BFGS:   27 09:39:01       -3.635960         0.010564
BFGS:   28 09:39:01       -3.635975         0.010698
BFGS:   29 09:39:01       -3.635989         0.007374
BFGS:   30 09:39:01       -3.635995         0.002482
BFGS:   31 09:39:01       -3.635996         0.000310
BFGS:   32 09:39:01       -3.635996         0.000029
BFGS:   33 09:39:01       -3.635996         0.000003
BFGS:   34 09:39:01       -3.635996         0.000000
BFGS:   35 09:39:01       -3.635996         0.000000
Minimization converged after 35 steps.
Maximum force component: 1.0522684551954472e-09 eV/Angstrom
Maximum stress component: 4.46402164427815e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'Hg', 'Hg']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [4.44444444e-01 0.00000000e+00 6.66666667e-01]
 [5.55555556e-01 5.90051246e-35 3.33333333e-01]
 [9.44444444e-01 5.00000000e-01 6.66666667e-01]
 [5.55555556e-02 5.00000000e-01 3.33333333e-01]]
cellpar =  Cell([[5.651913458090914, 9.790764775127402e-19, -0.13058001242664677], [5.350867292873499e-19, 3.264004538534663, 5.888961017684914e-19], [-3.583274281213858, 8.222952353724668e-19, 8.080066008345405]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 3.27955930e-10  2.48039196e-28  1.05226846e-09]
 [-3.27955930e-10 -2.48041553e-28 -1.05226846e-09]
 [ 3.27955930e-10  2.48039196e-28  1.05226846e-09]
 [-3.27955930e-10 -2.48039196e-28 -1.05226846e-09]]
stress =  [-4.20946430e-11 -5.87242559e-12  4.46402164e-11 -2.18103608e-26
 -1.33595287e-11  6.14424376e-27]
energy per atom =  -0.6059992633067817
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_mC6_12_ai, while relaxed is A_hR3_166_ac. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.