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 10:37:53 -6.141856 1.824478
BFGS: 1 10:37:53 -6.402181 1.713615
BFGS: 2 10:37:53 -6.882026 1.510128
BFGS: 3 10:37:53 -7.325647 1.309130
BFGS: 4 10:37:53 -7.723493 1.106436
BFGS: 5 10:37:53 -8.066057 1.035478
BFGS: 6 10:37:53 -8.344574 0.920377
BFGS: 7 10:37:53 -8.551485 0.753106
BFGS: 8 10:37:53 -8.681013 0.533597
BFGS: 9 10:37:53 -8.730991 0.272974
BFGS: 10 10:37:53 -8.736600 0.287383
BFGS: 11 10:37:53 -8.772058 0.292392
BFGS: 12 10:37:53 -8.791623 0.345060
BFGS: 13 10:37:53 -8.810944 0.361319
BFGS: 14 10:37:53 -8.826208 0.326233
BFGS: 15 10:37:53 -8.848362 0.387922
BFGS: 16 10:37:53 -8.873950 0.407972
BFGS: 17 10:37:53 -8.902606 0.382354
BFGS: 18 10:37:53 -8.935181 0.276604
BFGS: 19 10:37:53 -8.964781 0.173791
BFGS: 20 10:37:53 -8.992999 0.138527
BFGS: 21 10:37:53 -8.997691 0.043607
BFGS: 22 10:37:53 -8.997874 0.055364
BFGS: 23 10:37:53 -8.997959 0.062747
BFGS: 24 10:37:53 -8.998331 0.080168
BFGS: 25 10:37:53 -8.999076 0.096011
BFGS: 26 10:37:53 -9.000423 0.095960
BFGS: 27 10:37:53 -9.001665 0.059439
BFGS: 28 10:37:53 -9.002163 0.024444
BFGS: 29 10:37:53 -9.002256 0.002891
BFGS: 30 10:37:53 -9.002260 0.000173
BFGS: 31 10:37:53 -9.002260 0.000012
BFGS: 32 10:37:53 -9.002260 0.000000
BFGS: 33 10:37:53 -9.002260 0.000000
Minimization converged after 33 steps.
Maximum force component: 1.669673351640002e-09 eV/Angstrom
Maximum stress component: 2.4766123529724303e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Hg', 'Hg', 'Hg', 'Se', 'Se', 'Se']
basis = [[3.33333333e-01 0.00000000e+00 6.66666670e-01]
[5.42049054e-17 3.33333333e-01 3.33333337e-01]
[6.66666667e-01 6.66666667e-01 3.33333338e-09]
[3.33333333e-01 1.95980740e-32 1.66666670e-01]
[1.62614716e-16 3.33333333e-01 8.33333337e-01]
[6.66666667e-01 6.66666667e-01 5.00000003e-01]]
cellpar = Cell([[4.09639318183486, -3.921028856295454e-18, 1.4824904747930685e-37], [-2.04819659091743, 3.5475805593583565, 1.7014391346991418e-36], [3.5222435720576976e-37, 1.948079282131017e-36, 10.034073079266882]])
forces = [[-2.01870305e-10 1.93170046e-28 -7.30571483e-48]
[ 1.00935152e-10 -1.74824812e-10 2.06132499e-32]
[ 1.00935152e-10 1.74824812e-10 9.11526557e-47]
[ 1.66967335e-09 -1.59819556e-27 4.12264999e-32]
[-8.34836676e-10 1.44597954e-09 6.93499734e-46]
[-8.34836676e-10 -1.44597954e-09 -7.53925448e-46]]
stress = [ 2.47661235e-11 2.47661235e-11 -3.28133436e-13 -5.21833015e-48
-1.05643156e-48 -8.66029422e-27]
energy per atom = -1.5003765878727204
===============================================
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.