element(s):
['Te', 'Zn']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3308', '1.6442459', '0.87467779', '0.50032221']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te', 'Zn']
representative atom coordinates =  [[3.3333333e-01 6.6666667e-01 3.7467779e-01]
 [3.3333333e-01 6.6666667e-01 3.2221000e-04]]
spacegroup =  186
cell =  [[4.3308, 0, 0], [-2.1654, 3.7505828187096, 0], [0, 0, 7.1209]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:02:31       -9.669191         0.511475
BFGS:    1 12:02:31       -9.678060         0.470235
BFGS:    2 12:02:31       -9.717587         0.144264
BFGS:    3 12:02:31       -9.721485         0.043949
BFGS:    4 12:02:31       -9.721697         0.030616
BFGS:    5 12:02:31       -9.721757         0.018724
BFGS:    6 12:02:31       -9.721803         0.017890
BFGS:    7 12:02:31       -9.721811         0.016367
BFGS:    8 12:02:31       -9.721831         0.012040
BFGS:    9 12:02:32       -9.721861         0.012530
BFGS:   10 12:02:32       -9.721882         0.008053
BFGS:   11 12:02:32       -9.721891         0.002192
BFGS:   12 12:02:32       -9.721892         0.000380
BFGS:   13 12:02:32       -9.721892         0.000029
BFGS:   14 12:02:32       -9.721892         0.000002
BFGS:   15 12:02:32       -9.721892         0.000000
BFGS:   16 12:02:32       -9.721892         0.000000
Minimization converged after 16 steps.
Maximum force component: 2.419235174168366e-09 eV/Angstrom
Maximum stress component: 1.2795948984598842e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Zn', 'Zn']
basis =  [[3.33333330e-01 6.66666670e-01 3.74861628e-01]
 [6.66666663e-01 3.33333337e-01 8.74861628e-01]
 [3.33333330e-01 6.66666670e-01 1.38371924e-04]
 [6.66666663e-01 3.33333337e-01 5.00138372e-01]]
cellpar =  Cell([[4.261856682105751, 5.016061147886491e-18, -1.2088377565196617e-36], [-2.1309283410528757, 3.6908761539920407, 4.915376851864743e-36], [1.5832817247881178e-36, -1.4035616142924599e-36, 6.970158279519489]])
forces =  [[-5.49532835e-46  4.87154737e-46 -2.41923517e-09]
 [-5.49532835e-46  4.87154737e-46 -2.41923517e-09]
 [-7.00419192e-31  4.85264651e-31  2.41923449e-09]
 [ 4.20251515e-31 -2.42632325e-31  2.41923449e-09]]
stress =  [1.82312588e-11 1.82312588e-11 1.27959490e-10 1.91947466e-46
 1.49147623e-46 5.10576342e-27]
energy per atom =  -2.43047301784247
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0