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 12:10:09      -13.070607         0.554253
BFGS:    1 12:10:09      -13.081302         0.537208
BFGS:    2 12:10:10      -13.138077         0.428791
BFGS:    3 12:10:10      -13.177309         0.304952
BFGS:    4 12:10:10      -13.200405         0.423657
BFGS:    5 12:10:10      -13.211806         0.532540
BFGS:    6 12:10:10      -13.220668         0.555150
BFGS:    7 12:10:10      -13.245299         0.545641
BFGS:    8 12:10:10      -13.266610         0.487394
BFGS:    9 12:10:10      -13.284501         0.402653
BFGS:   10 12:10:10      -13.297434         0.294615
BFGS:   11 12:10:10      -13.304337         0.167784
BFGS:   12 12:10:10      -13.306180         0.111628
BFGS:   13 12:10:10      -13.308690         0.090907
BFGS:   14 12:10:10      -13.311004         0.056586
BFGS:   15 12:10:10      -13.312126         0.021579
BFGS:   16 12:10:10      -13.312325         0.007699
BFGS:   17 12:10:10      -13.312340         0.005497
BFGS:   18 12:10:10      -13.312342         0.005000
BFGS:   19 12:10:10      -13.312348         0.004572
BFGS:   20 12:10:10      -13.312361         0.006305
BFGS:   21 12:10:10      -13.312390         0.009264
BFGS:   22 12:10:11      -13.312435         0.010249
BFGS:   23 12:10:11      -13.312475         0.006826
BFGS:   24 12:10:11      -13.312489         0.002167
BFGS:   25 12:10:11      -13.312491         0.000202
BFGS:   26 12:10:11      -13.312491         0.000015
BFGS:   27 12:10:11      -13.312491         0.000001
BFGS:   28 12:10:11      -13.312491         0.000000
BFGS:   29 12:10:11      -13.312491         0.000000
BFGS:   30 12:10:11      -13.312491         0.000000
Minimization converged after 30 steps.
Maximum force component: 2.1641825411066572e-09 eV/Angstrom
Maximum stress component: 1.285786790094629e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn']
basis =  [[5.00000000e-01 9.39957945e-33 3.33333330e-01]
 [1.63693226e-16 5.00000000e-01 6.66666663e-01]
 [5.00000000e-01 5.00000000e-01 9.99999997e-01]
 [5.00000000e-01 1.31161493e-33 8.33333330e-01]
 [1.09128817e-16 5.00000000e-01 1.66666663e-01]
 [5.00000000e-01 5.00000000e-01 4.99999997e-01]]
cellpar =  Cell([[4.069403668045368, -1.0864824467885814e-17, 3.697587559353938e-38], [-2.034701834022684, 3.5242069547808668, 2.6908208221784927e-37], [8.398715368333588e-38, -2.0471733797327853e-37, 10.307987718460422]])
forces =  [[ 1.61272602e-09 -4.30578694e-27  1.46537335e-47]
 [-8.06363012e-10  1.39666171e-09  5.08223033e-31]
 [-8.06363012e-10 -1.39666171e-09 -1.27055758e-31]
 [-2.16418254e-09  5.77799451e-27  1.69407678e-31]
 [ 1.08209127e-09 -1.87423706e-09 -1.43102723e-46]
 [ 1.08209127e-09  1.87423706e-09  1.62767163e-46]]
stress =  [-1.28578679e-10 -1.28578679e-10 -1.10254595e-10  8.73952491e-47
  3.00921095e-47 -2.38853744e-27]
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.