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 13:09:20      -11.263405         1.667730
BFGS:    1 13:09:20      -11.344810         1.507226
BFGS:    2 13:09:21      -11.481369         1.190608
BFGS:    3 13:09:21      -11.577640         0.902110
BFGS:    4 13:09:21      -11.639440         0.649153
BFGS:    5 13:09:21      -11.673498         0.429006
BFGS:    6 13:09:21      -11.686951         0.247777
BFGS:    7 13:09:21      -11.689995         0.195496
BFGS:    8 13:09:21      -11.697568         0.178823
BFGS:    9 13:09:22      -11.706836         0.188325
BFGS:   10 13:09:22      -11.715610         0.189754
BFGS:   11 13:09:22      -11.721428         0.180551
BFGS:   12 13:09:22      -11.725502         0.196707
BFGS:   13 13:09:22      -11.732119         0.198929
BFGS:   14 13:09:22      -11.739889         0.175110
BFGS:   15 13:09:22      -11.750691         0.105276
BFGS:   16 13:09:22      -11.754831         0.076010
BFGS:   17 13:09:23      -11.755654         0.055813
BFGS:   18 13:09:23      -11.755929         0.039920
BFGS:   19 13:09:23      -11.756221         0.046324
BFGS:   20 13:09:23      -11.757069         0.061736
BFGS:   21 13:09:23      -11.758626         0.073204
BFGS:   22 13:09:23      -11.760813         0.067832
BFGS:   23 13:09:23      -11.762501         0.039124
BFGS:   24 13:09:23      -11.763234         0.012917
BFGS:   25 13:09:23      -11.763305         0.001104
BFGS:   26 13:09:23      -11.763307         0.000163
BFGS:   27 13:09:23      -11.763307         0.000010
BFGS:   28 13:09:23      -11.763307         0.000000
BFGS:   29 13:09:23      -11.763307         0.000000
BFGS:   30 13:09:23      -11.763307         0.000000
Minimization converged after 30 steps.
Maximum force component: 2.3456651885045494e-09 eV/Angstrom
Maximum stress component: 7.037584796461153e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te']
basis =  [[5.00000000e-01 1.40339098e-32 3.33333330e-01]
 [1.43962040e-16 5.00000000e-01 6.66666663e-01]
 [5.00000000e-01 5.00000000e-01 9.99999997e-01]
 [5.00000000e-01 0.00000000e+00 8.33333330e-01]
 [4.79873467e-17 5.00000000e-01 1.66666663e-01]
 [5.00000000e-01 5.00000000e-01 4.99999997e-01]]
cellpar =  Cell([[4.627149032273025, 1.1512802485128165e-17, -2.8029726600113295e-38], [-2.3135745161365127, 4.007228609045021, -6.415796915300541e-37], [-6.703521770668819e-38, 2.0876347994576844e-37, 11.395085622352426]])
forces =  [[ 2.34566519e-09  5.83624600e-27 -1.42092579e-47]
 [-1.17283259e-09  2.03140564e-09  1.87273699e-31]
 [-1.17283259e-09 -2.03140564e-09 -1.20923213e-30]
 [-2.17522282e-09 -5.41111488e-27  1.68546329e-30]
 [ 1.08761141e-09 -1.88379822e-09  1.49818959e-30]
 [ 1.08761141e-09  1.88379822e-09 -1.49818959e-30]]
stress =  [ 7.03758480e-11  7.03758480e-11  5.43039039e-11 -2.38683764e-47
 -1.01562566e-47  2.52505799e-26]
energy per atom =  -1.960551138933824
===============================================
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.