ASE2SPRKKR
Contents
How to use the package
More about the package installation
Philosophy of the package (for developers)
Changelog
Hastily written ASE2SPRKKR slides
Links
ASE2SPRKKR homepage
ASE - atomic simulation environment
SPR-KKR
GitHub repository
PyPI package
SPR-KKR manual
Class documentation
ase2sprkkr
bindings
version
config
sprkkr
tools
input_parameters
outputs
potentials
physics
ase
asr
asr
bader
bandstructure
berry
borncharges
bse
calculators
chc
convex_hull
core
database
defectformation
deformationpotentials
dimensionality
dos
emasses
exchange
fere
fermisurface
formalpolarization
gs
gw
hse
infraredpolarizability
magnetic_anisotropy
magstate
pdos
phonons
phonopy
piezoelectrictensor
plasmafrequency
polarizability
projected_bandstructure
push
raman
relax
is_relax_done
relax
set_initial_magnetic_moments
Result
SpgAtoms
myBFGS
ase2sprkkr.asr.relax.BrokenSymmetryError
setinfo
setup
stiffness
structureinfo
test
utils
workflow
visualise
output_files
common
ASE2SPRKKR
ase2sprkkr
asr
relax
relax
View page source
relax
Full name:
ase2sprkkr.asr.relax.relax
ase2sprkkr.asr.relax.
relax
(
atoms
,
tmp_atoms_file
,
emin
=
-inf
,
smask
=
None
,
dftd3
=
True
,
fixcell
=
False
,
allow_symmetry_breaking
=
False
,
dft
=
None
,
fmax
=
0.01
,
enforce_symmetry
=
False
)
[source]