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 15:55:45      -11.263404        1.6677
BFGS:    1 15:55:45      -11.344808        1.5071
BFGS:    2 15:55:46      -11.481374        1.1904
BFGS:    3 15:55:46      -11.577641        0.9020
BFGS:    4 15:55:46      -11.639439        0.6491
BFGS:    5 15:55:46      -11.673495        0.4290
BFGS:    6 15:55:46      -11.686949        0.2477
BFGS:    7 15:55:46      -11.689993        0.1956
BFGS:    8 15:55:46      -11.697592        0.1788
BFGS:    9 15:55:46      -11.706857        0.1885
BFGS:   10 15:55:46      -11.715620        0.1896
BFGS:   11 15:55:46      -11.721440        0.1809
BFGS:   12 15:55:46      -11.725497        0.1966
BFGS:   13 15:55:46      -11.732178        0.1986
BFGS:   14 15:55:46      -11.739926        0.1747
BFGS:   15 15:55:46      -11.750743        0.1045
BFGS:   16 15:55:46      -11.754841        0.0759
BFGS:   17 15:55:46      -11.755655        0.0557
BFGS:   18 15:55:46      -11.755929        0.0399
BFGS:   19 15:55:46      -11.756223        0.0465
BFGS:   20 15:55:46      -11.757071        0.0620
BFGS:   21 15:55:46      -11.758637        0.0734
BFGS:   22 15:55:46      -11.760827        0.0680
BFGS:   23 15:55:46      -11.762512        0.0390
BFGS:   24 15:55:46      -11.763235        0.0128
BFGS:   25 15:55:46      -11.763306        0.0011
BFGS:   26 15:55:46      -11.763307        0.0002
BFGS:   27 15:55:46      -11.763307        0.0000
BFGS:   28 15:55:46      -11.763307        0.0000
BFGS:   29 15:55:46      -11.763307        0.0000
BFGS:   30 15:55:46      -11.763307        0.0000
Minimization converged after 30 steps.
Maximum force component: 2.041346064147153e-09 eV/Angstrom
Maximum stress component: 6.391516470183636e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te']
basis =  [[5.00000000e-01 6.53625446e-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 0.00000000e+00 8.33333330e-01]
 [2.39936389e-16 5.00000000e-01 1.66666663e-01]
 [5.00000000e-01 5.00000000e-01 4.99999997e-01]]
cellpar =  Cell([[4.627155668607709, 2.699663159825795e-17, 8.540866057793066e-38], [-2.3135778343038544, 4.007234356279444, -4.202228504694189e-37], [2.045624271840651e-37, 1.0313954581457654e-36, 11.395102705015]])
forces =  [[ 2.04134606e-09  1.19100094e-26  3.74547960e-31]
 [-1.02067303e-09  1.76785755e-09  1.87273980e-31]
 [-1.02067303e-09 -1.76785755e-09  3.74547960e-31]
 [-1.94031155e-09 -1.13205346e-26 -3.58145310e-47]
 [ 9.70155773e-10 -1.68035909e-09  1.87273980e-31]
 [ 9.70155773e-10  1.68035909e-09 -1.40398094e-46]]
stress =  [ 6.39151647e-11  6.39151647e-11  5.04950596e-11 -1.39878285e-46
 -5.01785860e-47  7.12304113e-27]
energy per atom =  -1.960551163691911
===============================================
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.