element(s):
['Te']
AFLOW prototype label:
A_hP3_152_a
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5029', '1.3245464', '0.73005065']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdTe__SM_509819366101_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te']
representative atom coordinates =  [[0.26994935 0.         0.33333333]]
spacegroup =  152
cell =  [[4.5029, 0, 0], [-2.25145, 3.8996257907009, 0], [0, 0, 5.9643]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:19:10       -5.389703         2.221610
BFGS:    1 15:19:10       -5.607414         1.932240
BFGS:    2 15:19:10       -5.878605         1.616655
BFGS:    3 15:19:10       -6.101784         1.405742
BFGS:    4 15:19:10       -6.299157         1.244710
BFGS:    5 15:19:10       -6.392344         0.895771
BFGS:    6 15:19:10       -6.405620         0.829333
BFGS:    7 15:19:10       -6.453788         0.467205
BFGS:    8 15:19:10       -6.467726         0.216440
BFGS:    9 15:19:10       -6.469033         0.171492
BFGS:   10 15:19:10       -6.473017         0.195178
BFGS:   11 15:19:10       -6.479347         0.244155
BFGS:   12 15:19:10       -6.485051         0.201845
BFGS:   13 15:19:10       -6.487665         0.103404
BFGS:   14 15:19:10       -6.488340         0.044913
BFGS:   15 15:19:10       -6.488776         0.039954
BFGS:   16 15:19:10       -6.489401         0.035429
BFGS:   17 15:19:10       -6.489840         0.032224
BFGS:   18 15:19:10       -6.489997         0.011547
BFGS:   19 15:19:10       -6.490014         0.001175
BFGS:   20 15:19:10       -6.490014         0.000040
BFGS:   21 15:19:11       -6.490014         0.000003
BFGS:   22 15:19:11       -6.490014         0.000000
BFGS:   23 15:19:11       -6.490014         0.000000
BFGS:   24 15:19:11       -6.490014         0.000000
Minimization converged after 24 steps.
Maximum force component: 1.388805499953137e-09 eV/Angstrom
Maximum stress component: 6.650576857310733e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te']
basis =  [[3.33333333e-01 7.77651336e-34 3.33333330e-01]
 [1.00000000e+00 3.33333333e-01 6.66666663e-01]
 [6.66666667e-01 6.66666667e-01 9.99999997e-01]]
cellpar =  Cell([[4.5722401049931, 2.7420187648735284e-17, -3.140955788160001e-38], [-2.28612005249655, 3.9596760831260513, -3.154900142767221e-36], [-3.62678551132539e-38, 6.721546778495508e-36, 5.599827616243622]])
forces =  [[-1.38880550e-09 -8.32883998e-27  9.20309392e-32]
 [ 6.94402750e-10 -1.20274084e-09  9.58292340e-46]
 [ 6.94402750e-10  1.20274084e-09 -4.60154696e-32]]
stress =  [-6.93101824e-13 -6.93101824e-13 -6.65057686e-11 -3.70591012e-34
 -2.47565376e-47  2.25219330e-28]
energy per atom =  -2.163338005561558
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hP3_152_a, while relaxed is A_cP1_221_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.