Siesta (sisl.io.siesta)

The interaction between sisl and Siesta is one of the main goals due to the implicit relationship between the developer of sisl and Siesta. Additionally the TranSiesta output files are also intrinsically handled by sisl.

Remark that the gridSileSiesta file encompass all RHO, RHOINIT, DRHO, RHOXC, BADER, IOCH, TOCH VH, VNA and VT binary output files.

fdfSileSiesta(filename[, mode, base])	FDF-input file
outSileSiesta(filename[, mode, comment])	Output file
xvSileSiesta(filename[, mode, comment])	Geometry file
bandsSileSiesta(filename[, mode, comment])	Bandstructure information
eigSileSiesta(filename[, mode, comment])	Eigenvalues as calculated in the SCF loop, easy plots using sdata
pdosSileSiesta(filename[, mode, comment])	Projected DOS file with orbital information
gridSileSiesta(filename[, mode])	Binary real-space grid file
gridncSileSiesta(filename[, mode, lvl, access])	NetCDF real-space grid file
onlysSileSiesta(filename[, mode])	Geometry and overlap matrix
dmSileSiesta(filename[, mode])	Density matrix file
hsxSileSiesta(filename[, mode])	Hamiltonian and overlap matrix file
ncSileSiesta(filename[, mode, lvl, access])	Generic NetCDF output file containing a large variety of information
ionxmlSileSiesta(filename[, mode, comment])	Basis set information in xml format
ionncSileSiesta(filename[, mode, lvl, access])	Basis set information in NetCDF files
orbindxSileSiesta(filename[, mode, comment])	Orbital information file
faSileSiesta(filename[, mode, comment])	Forces file
fcSileSiesta(filename[, mode, comment])	Force constant file
kpSileSiesta(filename[, mode, comment])	k-points file in 1/Bohr units
rkpSileSiesta(filename[, mode, comment])	Special k-point file with units in reciprocal lattice vectors

The TranSiesta specific output files are:

tshsSileSiesta(filename[, mode])	Geometry, Hamiltonian and overlap matrix file
tsdeSileSiesta(filename[, mode])	Non-equilibrium density matrix and energy density matrix file
tsgfSileSiesta(filename[, mode])	Surface Green function file containing, Hamiltonian, overlap matrix and self-energies
tsvncSileSiesta(filename[, mode, lvl, access])	TranSiesta potential input Grid file object