element(s):
['Cd', '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:
['4.5888', '2.2875479', '0.54937094', '0.52237486']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd', 'Te']
representative atom coordinates =  [[0.54937094 0.         0.33333333]
 [0.52237486 0.         0.83333333]]
spacegroup =  152
cell =  [[4.5888, 0, 0], [-2.2944, 3.974017372886, 0], [0, 0, 10.4971]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:55:46      -11.263405        1.6677
BFGS:    1 15:55:46      -11.344810        1.5072
BFGS:    2 15:55:46      -11.481369        1.1906
BFGS:    3 15:55:46      -11.577640        0.9021
BFGS:    4 15:55:46      -11.639440        0.6492
BFGS:    5 15:55:46      -11.673498        0.4290
BFGS:    6 15:55:46      -11.686951        0.2478
BFGS:    7 15:55:46      -11.689995        0.1955
BFGS:    8 15:55:46      -11.697568        0.1788
BFGS:    9 15:55:46      -11.706836        0.1883
BFGS:   10 15:55:46      -11.715610        0.1898
BFGS:   11 15:55:46      -11.721428        0.1806
BFGS:   12 15:55:46      -11.725502        0.1967
BFGS:   13 15:55:46      -11.732119        0.1989
BFGS:   14 15:55:46      -11.739889        0.1751
BFGS:   15 15:55:47      -11.750691        0.1053
BFGS:   16 15:55:47      -11.754831        0.0760
BFGS:   17 15:55:47      -11.755654        0.0558
BFGS:   18 15:55:47      -11.755929        0.0399
BFGS:   19 15:55:47      -11.756221        0.0463
BFGS:   20 15:55:47      -11.757069        0.0617
BFGS:   21 15:55:47      -11.758626        0.0732
BFGS:   22 15:55:47      -11.760813        0.0678
BFGS:   23 15:55:47      -11.762501        0.0391
BFGS:   24 15:55:47      -11.763234        0.0129
BFGS:   25 15:55:47      -11.763305        0.0011
BFGS:   26 15:55:47      -11.763307        0.0002
BFGS:   27 15:55:47      -11.763307        0.0000
BFGS:   28 15:55:47      -11.763307        0.0000
BFGS:   29 15:55:47      -11.763307        0.0000
BFGS:   30 15:55:47      -11.763307        0.0000
Minimization converged after 30 steps.
Maximum force component: 2.3456673471286677e-09 eV/Angstrom
Maximum stress component: 7.03762077907455e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te']
basis =  [[5.00000000e-01 6.92079783e-33 3.33333330e-01]
 [9.59746934e-17 5.00000000e-01 6.66666663e-01]
 [5.00000000e-01 5.00000000e-01 9.99999997e-01]
 [5.00000000e-01 0.00000000e+00 8.33333330e-01]
 [1.43962040e-16 5.00000000e-01 1.66666663e-01]
 [5.00000000e-01 5.00000000e-01 4.99999997e-01]]
cellpar =  Cell([[4.627149032273027, -1.9665840830551188e-17, 1.5413433539565658e-39], [-2.3135745161365135, 4.007228609045025, -2.2699090830341558e-37], [1.4266108590405663e-39, 5.164037893095288e-37, 11.39508562235243]])
forces =  [[ 2.34566735e-09 -9.96931812e-27 -1.49818959e-30]
 [-1.17283367e-09  2.03140751e-09 -1.15069810e-46]
 [-1.17283367e-09 -2.03140751e-09 -7.49094797e-31]
 [-2.17522491e-09  9.24439405e-27 -7.24586226e-49]
 [ 1.08761245e-09 -1.88380003e-09  1.06708531e-46]
 [ 1.08761245e-09  1.88380003e-09 -1.05983945e-46]]
stress =  [ 7.03762078e-11  7.03762078e-11  5.43043497e-11 -7.55465524e-48
 -2.60106833e-48  1.45697566e-26]
energy per atom =  -1.9605511389338242
===============================================
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.