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_2013_CdZnTe__SM_010061267051_000
==== 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 13:49:03       -5.389704        2.2217
BFGS:    1 13:49:03       -5.607420        1.9322
BFGS:    2 13:49:03       -5.878608        1.6167
BFGS:    3 13:49:03       -6.101786        1.4057
BFGS:    4 13:49:04       -6.299158        1.2447
BFGS:    5 13:49:04       -6.392342        0.8958
BFGS:    6 13:49:04       -6.405619        0.8294
BFGS:    7 13:49:04       -6.453788        0.4672
BFGS:    8 13:49:05       -6.467725        0.2164
BFGS:    9 13:49:05       -6.469031        0.1715
BFGS:   10 13:49:05       -6.473008        0.1952
BFGS:   11 13:49:05       -6.479333        0.2442
BFGS:   12 13:49:05       -6.485046        0.2021
BFGS:   13 13:49:06       -6.487669        0.1035
BFGS:   14 13:49:06       -6.488346        0.0449
BFGS:   15 13:49:06       -6.488778        0.0399
BFGS:   16 13:49:07       -6.489401        0.0355
BFGS:   17 13:49:07       -6.489838        0.0323
BFGS:   18 13:49:07       -6.489996        0.0116
BFGS:   19 13:49:07       -6.490013        0.0012
BFGS:   20 13:49:08       -6.490013        0.0000
BFGS:   21 13:49:08       -6.490013        0.0000
BFGS:   22 13:49:08       -6.490013        0.0000
BFGS:   23 13:49:08       -6.490013        0.0000
BFGS:   24 13:49:09       -6.490013        0.0000
Minimization converged after 24 steps.
Maximum force component: 3.492496374543314e-10 eV/Angstrom
Maximum stress component: 2.6489058207383495e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te']
basis =  [[0.33333333 0.         0.33333333]
 [1.         0.33333333 0.66666666]
 [0.66666667 0.66666667 1.        ]]
cellpar =  Cell([[4.572244331950741, -8.299402084864332e-18, -5.519696341062754e-37], [-2.2861221659753705, 3.9596797437787514, 5.0791200554619205e-36], [-7.540935656807564e-37, -2.7973187385917684e-37, 5.599832796736803]])
forces =  [[-3.49249637e-10  6.33947567e-28  1.15038780e-32]
 [ 1.74624819e-10 -3.02459058e-10 -3.87967201e-46]
 [ 1.74624819e-10  3.02459058e-10  2.30077561e-32]]
stress =  [-2.64890582e-11 -2.64890582e-11 -1.73936491e-11  3.47428431e-35
 -2.98476531e-47 -4.83355464e-27]
energy per atom =  -2.163337603696609
===============================================
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.