Siesta

aniSileSiesta

fdfSileSiesta

FDF-input file

stdoutSileSiesta

Output file from Siesta

xvSileSiesta

Geometry file

bandsSileSiesta

Bandstructure information

eigSileSiesta

Eigenvalues as calculated in the SCF loop, easy plots using sdata

pdosSileSiesta

Projected DOS file with orbital information

gridSileSiesta

Binary real-space grid file

gridncSileSiesta

NetCDF real-space grid file

onlysSileSiesta

Geometry and overlap matrix

dmSileSiesta

Density matrix file

hsxSileSiesta

Hamiltonian and overlap matrix file

wfsxSileSiesta

Binary WFSX file reader for Siesta

ncSileSiesta

Generic NetCDF output file containing a large variety of information

ionxmlSileSiesta

Basis set information in xml format

ionncSileSiesta

Basis set information in NetCDF files

orbindxSileSiesta

Orbital information file

faSileSiesta

Forces file

fcSileSiesta

Force constant file

kpSileSiesta

k-points file in 1/Bohr units

rkpSileSiesta

Special k-point file with units in reciprocal lattice vectors

structSileSiesta

Geometry file

timesSileSiesta

Time information from the Siesta run

TranSiesta

tshsSileSiesta

Geometry, Hamiltonian and overlap matrix file

tsdeSileSiesta

Non-equilibrium density matrix and energy density matrix file

tsgfSileSiesta

Surface Green function file containing, Hamiltonian, overlap matrix and self-energies

tsvncSileSiesta

TranSiesta potential input Grid file object