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 10:37:32      -11.263405         1.667730
BFGS:    1 10:37:32      -11.344810         1.507226
BFGS:    2 10:37:32      -11.481369         1.190608
BFGS:    3 10:37:32      -11.577640         0.902110
BFGS:    4 10:37:32      -11.639440         0.649153
BFGS:    5 10:37:32      -11.673498         0.429006
BFGS:    6 10:37:32      -11.686951         0.247777
BFGS:    7 10:37:32      -11.689995         0.195496
BFGS:    8 10:37:32      -11.697568         0.178823
BFGS:    9 10:37:32      -11.706836         0.188325
BFGS:   10 10:37:32      -11.715610         0.189754
BFGS:   11 10:37:32      -11.721428         0.180551
BFGS:   12 10:37:32      -11.725502         0.196707
BFGS:   13 10:37:33      -11.732119         0.198929
BFGS:   14 10:37:33      -11.739889         0.175110
BFGS:   15 10:37:33      -11.750691         0.105276
BFGS:   16 10:37:33      -11.754831         0.076010
BFGS:   17 10:37:33      -11.755654         0.055813
BFGS:   18 10:37:33      -11.755929         0.039920
BFGS:   19 10:37:33      -11.756221         0.046324
BFGS:   20 10:37:33      -11.757069         0.061736
BFGS:   21 10:37:33      -11.758626         0.073204
BFGS:   22 10:37:33      -11.760813         0.067832
BFGS:   23 10:37:33      -11.762501         0.039124
BFGS:   24 10:37:33      -11.763234         0.012917
BFGS:   25 10:37:33      -11.763305         0.001104
BFGS:   26 10:37:33      -11.763307         0.000163
BFGS:   27 10:37:33      -11.763307         0.000010
BFGS:   28 10:37:33      -11.763307         0.000000
BFGS:   29 10:37:33      -11.763307         0.000000
BFGS:   30 10:37:33      -11.763307         0.000000
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.