File formatsΒΆ
sisl implements a generic interface for interacting with many different file
formats. When using the command line utilities all these files
are accepted as input for, especially sdata while only those which
contains geometries (Geometry
) may be used with sgeom.
In sisl any file is named a Sile
to destinguish it from File
.
Here is a list of the currently supported file-formats with the file-endings defining the file format:
xyz
XYZSile
file format, generic file format for many geometry viewers.cube
CUBESile
file format, real-space grid file format (also contains geometry)xsf
XSFSile
file format, `XCrySDen`_ file formatham
HamiltonianSile
file format, native file format for sisldat
TableSile
for tabular data
Below there is a list of file formats especially targetting a variety of DFT codes.
`BigDFT`_ File formats inherent to `BigDFT`_:
ascii
ASCIISileBigDFT
input file for BigDFT, currently only implements geometry
`SIESTA`_ File formats inherent to `SIESTA`_:
fdf
fdfSileSiesta
input file for SIESTAbands
bandsSileSiesta
contains the band-structure output of SIESTA, with sdata one may plot this file using the command-line.out
outSileSiesta
output file of SIESTA, currently this may be used to query certain elements from the output, such as the final geometry, etc.grid.nc
gridncSileSiesta
real-space grid files of SIESTA. ThisSile
allows reading the `NetCDF`_ output of SIESTA for the real-space quantities, such as, electrostatic potential, charge density, etc.nc
ncSileSiesta
generic output file of SIESTA (only>=4.1
). ThisSile
may contain all real-space grids, Hamiltonians, density matrices, etc.TSHS
TSHSSileSiesta
contains the Hamiltonian (read to get aHamiltonian
instance) and overlap matrix from a `TranSIESTA`_ run.TBT.nc
tbtncSileSiesta
is the output file of `TBtrans`_ which contains all transport related quantities.TBT.AV.nc
tbtavncSileSiesta
is the k-averaged equivalent oftbtncSileSiesta
, this may be generated using sdata siesta.TBT.nc –tbt-av.XV
XVSileSiesta
is the currently runned geometry in SIESTA.
`VASP`_ File formats inherent to VASP:
POSCAR
POSCARSileVASP
contains the geometry of the VASP run.CONTCAR
CONTCARSileVASP
is the continuation geometries from VASP.
`Wannier90`_ File formats inherent to Wannier90:
win
winSileW90
is the seed file for Wannier90. From this one may read theGeometry
or theHamiltonian
if it has been output by Wannier90.
`ScaleUp`_ File formats inherent to ScaleUp
REF
REFSileScaleUp
is the geometry file for ScaleUp.restart
restartSileScaleUp
is the displacement geometry file for ScaleUp.