element(s):
['Te', 'Zn']
AFLOW prototype label:
AB_hP6_152_a_b
Parameter names:
['a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3218', '2.2523948', '0.49274662', '0.48326343']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te', 'Zn']
representative atom coordinates =  [[0.50725338 0.         0.33333333]
 [0.51673657 0.         0.83333333]]
spacegroup =  152
cell =  [[4.3218, 0, 0], [-2.1609, 3.7427885900756, 0], [0, 0, 9.7344]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:27:13      -13.070607         0.554253
BFGS:    1 11:27:13      -13.081302         0.537208
BFGS:    2 11:27:13      -13.138077         0.428791
BFGS:    3 11:27:13      -13.177309         0.304952
BFGS:    4 11:27:13      -13.200405         0.423657
BFGS:    5 11:27:13      -13.211806         0.532540
BFGS:    6 11:27:13      -13.220668         0.555150
BFGS:    7 11:27:13      -13.245299         0.545641
BFGS:    8 11:27:14      -13.266610         0.487394
BFGS:    9 11:27:14      -13.284501         0.402653
BFGS:   10 11:27:14      -13.297434         0.294615
BFGS:   11 11:27:14      -13.304337         0.167784
BFGS:   12 11:27:14      -13.306180         0.111628
BFGS:   13 11:27:14      -13.308690         0.090907
BFGS:   14 11:27:14      -13.311004         0.056586
BFGS:   15 11:27:14      -13.312126         0.021579
BFGS:   16 11:27:14      -13.312325         0.007699
BFGS:   17 11:27:14      -13.312340         0.005497
BFGS:   18 11:27:14      -13.312342         0.005000
BFGS:   19 11:27:14      -13.312348         0.004572
BFGS:   20 11:27:14      -13.312361         0.006305
BFGS:   21 11:27:14      -13.312390         0.009264
BFGS:   22 11:27:14      -13.312435         0.010249
BFGS:   23 11:27:14      -13.312475         0.006826
BFGS:   24 11:27:15      -13.312489         0.002167
BFGS:   25 11:27:15      -13.312491         0.000202
BFGS:   26 11:27:15      -13.312491         0.000015
BFGS:   27 11:27:15      -13.312491         0.000001
BFGS:   28 11:27:15      -13.312491         0.000000
BFGS:   29 11:27:15      -13.312491         0.000000
BFGS:   30 11:27:15      -13.312491         0.000000
Minimization converged after 30 steps.
Maximum force component: 2.1641821941967466e-09 eV/Angstrom
Maximum stress component: 1.285789425495674e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn']
basis =  [[5.00000000e-01 0.00000000e+00 3.33333330e-01]
 [1.09128817e-16 5.00000000e-01 6.66666663e-01]
 [5.00000000e-01 5.00000000e-01 9.99999997e-01]
 [5.00000000e-01 3.19153937e-32 8.33333330e-01]
 [5.45644087e-17 5.00000000e-01 1.66666663e-01]
 [5.00000000e-01 5.00000000e-01 4.99999997e-01]]
cellpar =  Cell([[4.069403668045368, -4.172500173815196e-18, -6.373051637752941e-38], [-2.034701834022684, 3.5242069547808637, -4.41173970253138e-37], [-1.4982318978637833e-37, -2.5722234048185586e-36, 10.307987718460424]])
forces =  [[ 1.61272514e-09 -1.65358281e-27 -2.52567242e-47]
 [-8.06362571e-10  1.39666094e-09 -1.52466910e-30]
 [-8.06362571e-10 -1.39666094e-09  1.52466910e-30]
 [-2.16418219e-09  2.21901077e-27 -6.77630710e-31]
 [ 1.08209110e-09 -1.87423676e-09 -1.35526142e-30]
 [ 1.08209110e-09  1.87423676e-09 -1.35526142e-30]]
stress =  [-1.28578943e-10 -1.28578943e-10 -1.10254724e-10  1.33018910e-46
  5.87247291e-47 -4.06330112e-26]
energy per atom =  -2.2187485303791825
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_hP6_181_c_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.