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_2013_CdZnTe__SM_010061267051_000
==== 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 15:44:46       -3.343122         2.357117
BFGS:    1 15:44:46       -3.460431         1.432000
BFGS:    2 15:44:46       -3.538563         0.364927
BFGS:    3 15:44:46       -3.543891         0.080746
BFGS:    4 15:44:46       -3.544013         0.085553
BFGS:    5 15:44:46       -3.545737         0.191169
BFGS:    6 15:44:46       -3.556149         0.820597
BFGS:    7 15:44:46       -3.589254         1.466682
BFGS:    8 15:44:46       -3.634246         1.613243
BFGS:    9 15:44:46       -3.673648         1.527822
BFGS:   10 15:44:47       -3.705175         1.429279
BFGS:   11 15:44:47       -3.731191         1.346665
BFGS:   12 15:44:47       -3.752853         1.335107
BFGS:   13 15:44:47       -3.769433         1.354860
BFGS:   14 15:44:47       -3.779910         1.353484
BFGS:   15 15:44:47       -3.788732         1.343361
BFGS:   16 15:44:47       -3.830625         1.272433
BFGS:   17 15:44:47       -3.890225         1.091440
BFGS:   18 15:44:47       -3.938574         0.853131
BFGS:   19 15:44:47       -3.978007         0.548578
BFGS:   20 15:44:47       -4.004710         0.432001
BFGS:   21 15:44:47       -4.013875         0.215317
BFGS:   22 15:44:47       -4.015079         0.118675
BFGS:   23 15:44:47       -4.015234         0.077971
BFGS:   24 15:44:47       -4.015286         0.070662
BFGS:   25 15:44:47       -4.015718         0.049188
BFGS:   26 15:44:47       -4.019076         0.320264
BFGS:   27 15:44:47       -4.022412         0.490691
BFGS:   28 15:44:47       -4.031261         0.377656
BFGS:   29 15:44:47       -4.051343         0.359258
BFGS:   30 15:44:47       -4.081445         0.593206
BFGS:   31 15:44:48       -4.094080         1.004913
BFGS:   32 15:44:48       -4.139767         0.735429
BFGS:   33 15:44:48       -4.173754         0.590057
BFGS:   34 15:44:48       -4.204674         0.489316
BFGS:   35 15:44:48       -4.233830         0.505168
BFGS:   36 15:44:48       -4.261182         0.534272
BFGS:   37 15:44:48       -4.285664         0.504309
BFGS:   38 15:44:48       -4.304834         0.429989
BFGS:   39 15:44:48       -4.317232         0.319272
BFGS:   40 15:44:48       -4.324250         0.176109
BFGS:   41 15:44:48       -4.326651         0.030195
BFGS:   42 15:44:48       -4.326670         0.014156
BFGS:   43 15:44:48       -4.326673         0.009020
BFGS:   44 15:44:48       -4.326675         0.000630
BFGS:   45 15:44:48       -4.326675         0.000224
BFGS:   46 15:44:48       -4.326675         0.000016
BFGS:   47 15:44:48       -4.326675         0.000001
BFGS:   48 15:44:48       -4.326675         0.000000
BFGS:   49 15:44:48       -4.326675         0.000000
Minimization converged after 49 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.235584247822265e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0. ]]
cellpar =  Cell([[4.572244331890902, -6.55418401868245e-34, 0.0], [3.891380268155192e-34, 4.572244332826233, 0.0], [0.0, 0.0, 3.233064972431543]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.81739782e-11  4.23558425e-11 -5.67815361e-12  0.00000000e+00
  0.00000000e+00 -5.89605599e-34]
energy per atom =  -2.1633376036966085
===============================================
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.