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 15:13:31       -5.389703        2.2216
BFGS:    1 15:13:31       -5.607414        1.9322
BFGS:    2 15:13:31       -5.878605        1.6167
BFGS:    3 15:13:31       -6.101784        1.4057
BFGS:    4 15:13:31       -6.299157        1.2447
BFGS:    5 15:13:31       -6.392344        0.8958
BFGS:    6 15:13:31       -6.405620        0.8293
BFGS:    7 15:13:31       -6.453788        0.4672
BFGS:    8 15:13:31       -6.467726        0.2164
BFGS:    9 15:13:31       -6.469033        0.1715
BFGS:   10 15:13:31       -6.473017        0.1952
BFGS:   11 15:13:31       -6.479347        0.2442
BFGS:   12 15:13:31       -6.485051        0.2018
BFGS:   13 15:13:31       -6.487665        0.1034
BFGS:   14 15:13:31       -6.488340        0.0449
BFGS:   15 15:13:31       -6.488776        0.0400
BFGS:   16 15:13:31       -6.489401        0.0354
BFGS:   17 15:13:31       -6.489840        0.0322
BFGS:   18 15:13:31       -6.489997        0.0115
BFGS:   19 15:13:31       -6.490014        0.0012
BFGS:   20 15:13:31       -6.490014        0.0000
BFGS:   21 15:13:31       -6.490014        0.0000
BFGS:   22 15:13:31       -6.490014        0.0000
BFGS:   23 15:13:31       -6.490014        0.0000
BFGS:   24 15:13:31       -6.490014        0.0000
Minimization converged after 24 steps.
Maximum force component: 1.3888060370646545e-09 eV/Angstrom
Maximum stress component: 6.650575733408615e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te']
basis =  [[3.33333333e-01 4.66946113e-33 3.33333330e-01]
 [1.21409090e-16 3.33333333e-01 6.66666663e-01]
 [6.66666667e-01 6.66666667e-01 9.99999997e-01]]
cellpar =  Cell([[4.5722401049931, 2.0881124366578735e-17, 7.936978786840159e-38], [-2.28612005249655, 3.9596760831260536, -1.6830997943227876e-37], [1.0730877490379126e-37, -1.878297774571068e-36, 5.59982761624362]])
forces =  [[-1.38880604e-09 -6.34257907e-27 -2.41083666e-47]
 [ 6.94403019e-10 -1.20274131e-09  5.11237184e-47]
 [ 6.94403019e-10  1.20274131e-09  2.30077348e-32]]
stress =  [-6.93045975e-13 -6.93045975e-13 -6.65057573e-11  6.92941074e-47
  2.60008374e-47 -3.59133404e-29]
energy per atom =  -2.1633380055615574
===============================================
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.