element(s):
['Te']
AFLOW prototype label:
A_oC2_65_a
Parameter names:
['a', 'b/a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.027', '2.7281797', '0.99362405']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te']
representative atom coordinates =  [[0 0 0]]
spacegroup =  65
cell =  [[3.027, 0, 0], [0, 8.2582, 0], [0, 0, 3.0077]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:30:40       -3.343122        2.3571
BFGS:    1 14:30:40       -3.460431        1.4320
BFGS:    2 14:30:40       -3.538563        0.3649
BFGS:    3 14:30:40       -3.543891        0.0807
BFGS:    4 14:30:40       -3.544013        0.0856
BFGS:    5 14:30:40       -3.545737        0.1912
BFGS:    6 14:30:40       -3.556149        0.8206
BFGS:    7 14:30:40       -3.589254        1.4667
BFGS:    8 14:30:40       -3.634246        1.6132
BFGS:    9 14:30:40       -3.673648        1.5278
BFGS:   10 14:30:40       -3.705175        1.4293
BFGS:   11 14:30:40       -3.731191        1.3467
BFGS:   12 14:30:40       -3.752853        1.3351
BFGS:   13 14:30:40       -3.769433        1.3549
BFGS:   14 14:30:40       -3.779910        1.3535
BFGS:   15 14:30:40       -3.788732        1.3434
BFGS:   16 14:30:40       -3.830625        1.2724
BFGS:   17 14:30:40       -3.890225        1.0914
BFGS:   18 14:30:40       -3.938574        0.8531
BFGS:   19 14:30:40       -3.978007        0.5486
BFGS:   20 14:30:40       -4.004710        0.4320
BFGS:   21 14:30:40       -4.013875        0.2153
BFGS:   22 14:30:40       -4.015079        0.1187
BFGS:   23 14:30:41       -4.015234        0.0780
BFGS:   24 14:30:41       -4.015286        0.0707
BFGS:   25 14:30:41       -4.015718        0.0492
BFGS:   26 14:30:41       -4.019076        0.3203
BFGS:   27 14:30:41       -4.022412        0.4907
BFGS:   28 14:30:41       -4.031261        0.3777
BFGS:   29 14:30:41       -4.051343        0.3593
BFGS:   30 14:30:41       -4.081445        0.5932
BFGS:   31 14:30:41       -4.094080        1.0049
BFGS:   32 14:30:41       -4.139767        0.7354
BFGS:   33 14:30:41       -4.173754        0.5901
BFGS:   34 14:30:41       -4.204674        0.4893
BFGS:   35 14:30:41       -4.233830        0.5052
BFGS:   36 14:30:41       -4.261182        0.5343
BFGS:   37 14:30:41       -4.285664        0.5043
BFGS:   38 14:30:41       -4.304834        0.4300
BFGS:   39 14:30:41       -4.317232        0.3193
BFGS:   40 14:30:41       -4.324250        0.1761
BFGS:   41 14:30:41       -4.326651        0.0302
BFGS:   42 14:30:41       -4.326670        0.0142
BFGS:   43 14:30:41       -4.326673        0.0090
BFGS:   44 14:30:41       -4.326675        0.0006
BFGS:   45 14:30:41       -4.326675        0.0002
BFGS:   46 14:30:41       -4.326675        0.0000
BFGS:   47 14:30:41       -4.326675        0.0000
BFGS:   48 14:30:41       -4.326675        0.0000
BFGS:   49 14:30:41       -4.326675        0.0000
Minimization converged after 49 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.23557830359391e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0. ]]
cellpar =  Cell([[4.5722443318909, -5.541688297756616e-34, 0.0], [4.104025615262065e-34, 4.572244332826234, 0.0], [0.0, 0.0, 3.233064972431542]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.81738367e-11  4.23557830e-11 -5.67835072e-12  0.00000000e+00
  0.00000000e+00 -5.89605599e-34]
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_oC2_65_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.