element(s):
['Cd']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0419', '1.8324403']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cd']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[3.0419, 0, 0], [-1.52095, 2.6343626757719, 0], [0, 0, 5.5741]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:54:18       -2.117345         1.058795
BFGS:    1 10:54:18       -2.146187         1.032213
BFGS:    2 10:54:18       -2.216608         0.836157
BFGS:    3 10:54:19       -2.256992         0.493868
BFGS:    4 10:54:19       -2.268437         0.111549
BFGS:    5 10:54:19       -2.268903         0.082229
BFGS:    6 10:54:19       -2.269325         0.065669
BFGS:    7 10:54:20       -2.269545         0.026209
BFGS:    8 10:54:20       -2.269572         0.003678
BFGS:    9 10:54:20       -2.269573         0.000276
BFGS:   10 10:54:21       -2.269573         0.000012
BFGS:   11 10:54:21       -2.269573         0.000000
BFGS:   12 10:54:21       -2.269573         0.000000
Minimization converged after 12 steps.
Maximum force component: 1.9430021819187388e-31 eV/Angstrom
Maximum stress component: 1.4595571798015335e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cd', 'Cd']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[3.152701289157182, 1.1033130590234878e-17, -2.6607867204475726e-35], [-1.576350644578591, 2.730319406954069, -4.0388900302681086e-35], [-1.1777105381218277e-34, -4.242057890419012e-35, 5.119161603371108]])
forces =  [[-1.94300218e-31  6.73075700e-32  3.16205874e-67]
 [ 1.94300218e-31 -6.73075700e-32 -1.57746346e-32]]
stress =  [ 4.94777582e-11  4.94777582e-11 -1.45955718e-10 -1.76375460e-33
 -1.01830419e-33  1.43348399e-26]
energy per atom =  -1.1347867222564882
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0