Ho Alberto, as input files I used: input-ok-go.DIm input-ok-go.DM input-ok-go.PLD input-ok-go.fullBZ.WFSX (renamed to input-ok-go.WFSX )
when I run the the calculation, denchar seems to read the files and produce the output, however each output file (e.g. .cube) contains only zeros (with the exception of the cell). Marco On 24 October 2016 at 19:16, Marco Fronzi <[email protected]> wrote: > yes that is what I meant > > On 24 October 2016 at 19:09, Alberto Garcia <[email protected]> wrote: >> The files are of the form SystemLabel.Extension. >> >> In your case, input-ok-og.DIM, etc. >> >> Alberto >> >> On 24 Oct 2016, at 08:14, Marco Fronzi <[email protected]> wrote: >> >>> Dear Siesta Users, >>> >>> I am trying to plot charge density and wavefunction using denchar. >>> In the working directory I put the following files from siesta4.0: >>> >>> .DIM >>> .DM >>> .PLD >>> >>> and I change the name of fullBZ.WFSX to .WFSX >>> >>> denchar input file is: >>> >>> SystemLabel input-ok-go >>> NumberOfSpecies 3 >>> %block ChemicalSpeciesLabel >>> 1 6 C >>> 2 1 H >>> 3 15 P >>> %endblock ChemicalSpeciesLabel >>> Denchar.TypeOfRun 3D >>> Denchar.PlotCharge T >>> Denchar.PlotWaveFunctions T >>> Denchar.CoorUnits bohr >>> Denchar.DensityUnits Ele/bohr**3 >>> Denchar.MinX -5.0 bohr >>> Denchar.MaxX 5.0 bohr >>> Denchar.MinY -5.0 bohr >>> Denchar.MaxY 5.0 bohr >>> Denchar.MinZ -5.0 bohr >>> Denchar.MaxZ 5.0 bohr >>> Denchar.NumberPointsX 40 >>> Denchar.NumberPointsY 40 >>> Denchar.NumberPointsZ 40 >>> >>> However, the output files only contain only zeros. >>> >>> Can somebody please help me how to solve this issue? >>> Thanks, >>> Marco >>
