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_CdTe__SM_509819366101_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 12:10:08      -11.263404         1.667671
BFGS:    1 12:10:08      -11.344808         1.507118
BFGS:    2 12:10:08      -11.481374         1.190386
BFGS:    3 12:10:08      -11.577641         0.902019
BFGS:    4 12:10:08      -11.639439         0.649124
BFGS:    5 12:10:08      -11.673495         0.429032
BFGS:    6 12:10:08      -11.686949         0.247717
BFGS:    7 12:10:08      -11.689993         0.195573
BFGS:    8 12:10:09      -11.697592         0.178773
BFGS:    9 12:10:09      -11.706857         0.188514
BFGS:   10 12:10:09      -11.715620         0.189559
BFGS:   11 12:10:09      -11.721440         0.180933
BFGS:   12 12:10:09      -11.725497         0.196632
BFGS:   13 12:10:09      -11.732178         0.198613
BFGS:   14 12:10:09      -11.739926         0.174704
BFGS:   15 12:10:09      -11.750743         0.104477
BFGS:   16 12:10:09      -11.754841         0.075860
BFGS:   17 12:10:09      -11.755655         0.055677
BFGS:   18 12:10:09      -11.755929         0.039873
BFGS:   19 12:10:09      -11.756223         0.046489
BFGS:   20 12:10:09      -11.757071         0.061981
BFGS:   21 12:10:09      -11.758637         0.073447
BFGS:   22 12:10:09      -11.760827         0.068041
BFGS:   23 12:10:09      -11.762512         0.038991
BFGS:   24 12:10:09      -11.763235         0.012824
BFGS:   25 12:10:09      -11.763306         0.001073
BFGS:   26 12:10:09      -11.763307         0.000163
BFGS:   27 12:10:09      -11.763307         0.000009
BFGS:   28 12:10:09      -11.763307         0.000000
BFGS:   29 12:10:09      -11.763307         0.000000
BFGS:   30 12:10:09      -11.763307         0.000000
Minimization converged after 30 steps.
Maximum force component: 2.041342950870078e-09 eV/Angstrom
Maximum stress component: 6.391528473710075e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te']
basis =  [[5.00000000e-01 2.11471671e-32 3.33333330e-01]
 [0.00000000e+00 5.00000000e-01 6.66666663e-01]
 [5.00000000e-01 5.00000000e-01 9.99999997e-01]
 [5.00000000e-01 2.13396883e-32 8.33333330e-01]
 [1.91949112e-16 5.00000000e-01 1.66666663e-01]
 [5.00000000e-01 5.00000000e-01 4.99999997e-01]]
cellpar =  Cell([[4.62715566860771, 1.1575361615225027e-17, -3.3678568674432986e-38], [-2.313577834303855, 4.007234356279445, -5.381478720385056e-38], [-8.17944453962199e-38, -2.211180538201335e-36, 11.395102705015002]])
forces =  [[ 2.04134295e-09  5.10665396e-27  1.87273980e-31]
 [-1.02067148e-09  1.76785485e-09 -3.74547960e-31]
 [-1.02067148e-09 -1.76785485e-09  3.74547960e-31]
 [-1.94030846e-09 -4.85390458e-27  1.41224580e-47]
 [ 9.70154231e-10 -1.68035642e-09 -1.87273980e-31]
 [ 9.70154231e-10  1.68035642e-09 -3.66886509e-47]]
stress =  [ 6.39152847e-11  6.39152847e-11  5.04951967e-11 -4.01172360e-47
 -1.76754845e-47 -1.55087106e-26]
energy per atom =  -1.9605511636919104
===============================================
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.