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_2013_CdZnTe__SM_010061267051_000
==== 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 15:48:26       -9.669191        0.5115
BFGS:    1 15:48:26       -9.678060        0.4702
BFGS:    2 15:48:26       -9.717587        0.1443
BFGS:    3 15:48:26       -9.721485        0.0439
BFGS:    4 15:48:26       -9.721697        0.0306
BFGS:    5 15:48:26       -9.721757        0.0187
BFGS:    6 15:48:26       -9.721803        0.0179
BFGS:    7 15:48:26       -9.721811        0.0164
BFGS:    8 15:48:26       -9.721831        0.0120
BFGS:    9 15:48:26       -9.721861        0.0125
BFGS:   10 15:48:26       -9.721882        0.0081
BFGS:   11 15:48:26       -9.721891        0.0022
BFGS:   12 15:48:26       -9.721892        0.0004
BFGS:   13 15:48:26       -9.721892        0.0000
BFGS:   14 15:48:26       -9.721892        0.0000
BFGS:   15 15:48:26       -9.721892        0.0000
BFGS:   16 15:48:26       -9.721892        0.0000
Minimization converged after 16 steps.
Maximum force component: 2.4192365125075277e-09 eV/Angstrom
Maximum stress component: 1.2795969486977804e-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([[4.261856682105753, 3.865421000019128e-18, 6.672115516683846e-37], [-2.1309283410528765, 3.690876153992041, -4.164101514687135e-37], [1.8911813534693225e-36, 1.7301913513049104e-36, 6.970158279519489]])
forces =  [[ 9.63076389e-32 -4.54935610e-32 -2.41923651e-09]
 [-1.57594318e-31  1.06151642e-31 -2.41923651e-09]
 [ 7.00419192e-32 -9.09871220e-32  2.41923591e-09]
 [-1.05062879e-31  6.06580813e-32  2.41923591e-09]]
stress =  [ 1.82314502e-11  1.82314502e-11  1.27959695e-10 -3.19416309e-34
  5.53245277e-34 -2.95944534e-27]
energy per atom =  -2.4304730178424707
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0