element(s):
['Hg', 'Te']
AFLOW prototype label:
AB_hP6_152_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:
['4.6566', '2.2328952', '0.35552537', '0.47219012']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Hg', 'Te']
representative atom coordinates = [[0.64447463 0. 0.33333333]
[0.52780988 0. 0.83333333]]
spacegroup = 152
cell = [[4.6566, 0, 0], [-2.3283, 4.0327338952626, 0], [0, 0, 10.3977]]
=========================================
Step Time Energy fmax
BFGS: 0 11:27:31 -6.382976 1.451415
BFGS: 1 11:27:31 -6.526155 1.402019
BFGS: 2 11:27:31 -6.843616 1.265596
BFGS: 3 11:27:31 -7.118830 1.106355
BFGS: 4 11:27:31 -7.347342 0.927795
BFGS: 5 11:27:31 -7.525380 0.733334
BFGS: 6 11:27:31 -7.650184 0.526684
BFGS: 7 11:27:31 -7.720747 0.313064
BFGS: 8 11:27:31 -7.741205 0.272704
BFGS: 9 11:27:31 -7.745744 0.281693
BFGS: 10 11:27:31 -7.786594 0.341430
BFGS: 11 11:27:31 -7.819026 0.368968
BFGS: 12 11:27:31 -7.840661 0.486984
BFGS: 13 11:27:31 -7.854731 0.601454
BFGS: 14 11:27:31 -7.864932 0.671909
BFGS: 15 11:27:31 -7.882430 0.745845
BFGS: 16 11:27:31 -7.900591 0.771926
BFGS: 17 11:27:31 -7.917389 0.737803
BFGS: 18 11:27:31 -7.930262 0.663574
BFGS: 19 11:27:31 -7.951220 0.494288
BFGS: 20 11:27:31 -7.971956 0.357196
BFGS: 21 11:27:31 -7.995387 0.203039
BFGS: 22 11:27:31 -8.010279 0.090021
BFGS: 23 11:27:31 -8.012135 0.081395
BFGS: 24 11:27:31 -8.012553 0.078180
BFGS: 25 11:27:31 -8.013148 0.089980
BFGS: 26 11:27:31 -8.014185 0.103109
BFGS: 27 11:27:31 -8.016674 0.117979
BFGS: 28 11:27:31 -8.020638 0.117164
BFGS: 29 11:27:31 -8.025466 0.085903
BFGS: 30 11:27:31 -8.029076 0.031944
BFGS: 31 11:27:31 -8.029445 0.004882
BFGS: 32 11:27:31 -8.029463 0.000584
BFGS: 33 11:27:31 -8.029463 0.000087
BFGS: 34 11:27:31 -8.029463 0.000007
BFGS: 35 11:27:31 -8.029463 0.000000
BFGS: 36 11:27:31 -8.029463 0.000000
BFGS: 37 11:27:31 -8.029463 0.000000
Minimization converged after 37 steps.
Maximum force component: 5.373131098608862e-10 eV/Angstrom
Maximum stress component: 2.606330437724172e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Hg', 'Hg', 'Hg', 'Te', 'Te', 'Te']
basis = [[5.00000000e-01 2.11829141e-33 3.33333330e-01]
[1.00000000e+00 5.00000000e-01 6.66666663e-01]
[5.00000000e-01 5.00000000e-01 9.99999997e-01]
[5.00000000e-01 4.91041954e-33 8.33333330e-01]
[4.80894175e-17 5.00000000e-01 1.66666663e-01]
[5.00000000e-01 5.00000000e-01 4.99999997e-01]]
cellpar = Cell([[4.617327809746266, 4.2131834988095646e-18, 8.412436970295696e-38], [-2.308663904873133, 3.9987231808406283, 7.800010704083325e-38], [2.1627153981269186e-37, 1.0892380831695146e-35, 10.183778951074938]])
forces = [[ 5.37313110e-10 4.90283303e-28 3.34732712e-31]
[-2.68656555e-10 4.65326803e-10 -1.67366356e-31]
[-2.68656555e-10 -4.65326803e-10 -3.34732712e-31]
[-4.50265384e-10 -4.10854668e-28 6.69465423e-31]
[ 2.25132692e-10 -3.89941261e-10 -7.60629299e-48]
[ 2.25132692e-10 3.89941261e-10 3.34732712e-31]]
stress = [-1.76260255e-11 -1.76260255e-11 -2.60633044e-11 -1.60336942e-46
-6.14949419e-47 2.07136751e-27]
energy per atom = -1.3382438307668922
===============================================
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_152_a_b, while relaxed is AB_hP6_181_c_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.