element(s):
['Hg', 'Se']
AFLOW prototype label:
AB_hP6_154_a_b
Parameter names:
['a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4068', '2.2402197', '0.31834337', '0.48778232']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hg', 'Se']
representative atom coordinates =  [[0.31834337 0.         0.66666667]
 [0.48778232 0.         0.16666667]]
spacegroup =  154
cell =  [[4.4068, 0, 0], [-2.2034, 3.8164007493973, 0], [0, 0, 9.8722]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:12:27       -6.141856         1.824478
BFGS:    1 13:12:27       -6.402181         1.713615
BFGS:    2 13:12:27       -6.882026         1.510128
BFGS:    3 13:12:27       -7.325647         1.309130
BFGS:    4 13:12:27       -7.723493         1.106436
BFGS:    5 13:12:27       -8.066057         1.035478
BFGS:    6 13:12:27       -8.344574         0.920377
BFGS:    7 13:12:27       -8.551485         0.753106
BFGS:    8 13:12:27       -8.681013         0.533597
BFGS:    9 13:12:27       -8.730991         0.272974
BFGS:   10 13:12:27       -8.736600         0.287383
BFGS:   11 13:12:27       -8.772058         0.292392
BFGS:   12 13:12:27       -8.791623         0.345060
BFGS:   13 13:12:27       -8.810944         0.361319
BFGS:   14 13:12:27       -8.826208         0.326233
BFGS:   15 13:12:27       -8.848362         0.387922
BFGS:   16 13:12:27       -8.873950         0.407972
BFGS:   17 13:12:27       -8.902606         0.382354
BFGS:   18 13:12:27       -8.935181         0.276604
BFGS:   19 13:12:27       -8.964781         0.173791
BFGS:   20 13:12:27       -8.992999         0.138527
BFGS:   21 13:12:27       -8.997691         0.043607
BFGS:   22 13:12:27       -8.997874         0.055364
BFGS:   23 13:12:27       -8.997959         0.062747
BFGS:   24 13:12:27       -8.998331         0.080168
BFGS:   25 13:12:27       -8.999076         0.096011
BFGS:   26 13:12:27       -9.000423         0.095960
BFGS:   27 13:12:27       -9.001665         0.059439
BFGS:   28 13:12:27       -9.002163         0.024444
BFGS:   29 13:12:27       -9.002256         0.002891
BFGS:   30 13:12:27       -9.002260         0.000173
BFGS:   31 13:12:27       -9.002260         0.000012
BFGS:   32 13:12:27       -9.002260         0.000000
BFGS:   33 13:12:27       -9.002260         0.000000
Minimization converged after 33 steps.
Maximum force component: 1.6696732038410428e-09 eV/Angstrom
Maximum stress component: 2.4767041145192583e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Se', 'Se', 'Se']
basis =  [[3.33333333e-01 2.90987257e-32 6.66666670e-01]
 [1.62614716e-16 3.33333333e-01 3.33333337e-01]
 [6.66666667e-01 6.66666667e-01 3.33333338e-09]
 [3.33333333e-01 0.00000000e+00 1.66666670e-01]
 [8.13073581e-17 3.33333333e-01 8.33333337e-01]
 [6.66666667e-01 6.66666667e-01 5.00000003e-01]]
cellpar =  Cell([[4.096393181834864, 1.0947331129295543e-17, -1.40794585089886e-38], [-2.048196590917432, 3.5475805593583583, 5.592938075892312e-38], [-3.5360875720291187e-38, -3.428289255600102e-37, 10.034073079266882]])
forces =  [[-2.01870912e-10 -5.39486232e-28  6.93837971e-49]
 [ 1.00935456e-10 -1.74825338e-10  8.24529997e-32]
 [ 1.00935456e-10  1.74825338e-10  2.06237087e-48]
 [ 1.66967320e-09  4.46208765e-27  3.29811999e-31]
 [-8.34836602e-10  1.44597941e-09  2.27965882e-47]
 [-8.34836602e-10 -1.44597941e-09 -1.70578581e-47]]
stress =  [ 2.47670411e-11  2.47670411e-11 -3.27302799e-13  7.48360535e-49
  5.07000991e-50 -4.78851488e-27]
energy per atom =  -1.5003765878727198
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hP6_154_a_b, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.