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 18:02:54       -2.117345         1.058795
BFGS:    1 18:02:54       -2.146187         1.032213
BFGS:    2 18:02:54       -2.216608         0.836157
BFGS:    3 18:02:54       -2.256992         0.493868
BFGS:    4 18:02:54       -2.268437         0.111549
BFGS:    5 18:02:54       -2.268903         0.082229
BFGS:    6 18:02:54       -2.269325         0.065669
BFGS:    7 18:02:55       -2.269545         0.026209
BFGS:    8 18:02:55       -2.269572         0.003678
BFGS:    9 18:02:55       -2.269573         0.000276
BFGS:   10 18:02:55       -2.269573         0.000012
BFGS:   11 18:02:55       -2.269573         0.000000
BFGS:   12 18:02:55       -2.269573         0.000000
Minimization converged after 12 steps.
Maximum force component: 7.772008727674958e-32 eV/Angstrom
Maximum stress component: 1.459559541836668e-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([[3.1527012891571835, 7.488211093253356e-18, -5.147633321889522e-37], [-1.5763506445785918, 2.730319406954069, -4.572886605032543e-37], [-1.4908621280906838e-36, 1.5180659469435575e-35, 5.119161603371106]])
forces =  [[ 7.77200873e-32 -4.48717133e-32 -9.44573365e-70]
 [ 7.77200873e-32 -4.48717133e-32 -9.44573365e-70]]
stress =  [ 4.94779215e-11  4.94779215e-11 -1.45955954e-10 -2.96625566e-45
 -9.72864972e-46  9.58837082e-27]
energy per atom =  -1.1347867222564887
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0