[DFTB-Plus-User] PDOS for DFTB+

[Nénon Sébastien]

Dear DFTB+ users,

About incoming next version...

Will there be a tool for electrostatic potential study in the next version (like plotting average EP along slab's normal direction)? Or the possibility to output an electronic density grid during calculation?

Thank you

S.N.

> On 06/30/2011 01:10 PM, Ezgi Erdogan wrote:
> > Dear DFTB+ users,
> > 
> > I would like to ask you what is the recent script to plot PDOS?
> > Could we plot the selected range atom for PDOS for example 45-80 atoms, or
> > selected atoms like 4,80,117?
> > 
> > I got PDOS script previously from this archive which does not recognize a
> > raw data of band.dat that I had created by:
> > band2dat -N dftb_in_dos.band.out band.dat.
> > 
> > ./projectedDOS
> > At line 132 of file projectedDOS.f90 (unit = 12, file = 'band.dat')
> > Fortran runtime error: Bad integer for item 1 in list input
> > 
> > So how can I plot PDOS eventually as it is our fundamental analyzes. Which
> > script may I use for Gaussian Smearing etc.? I did writeout eigenvec.out.
> > 
> 
>  PDOS plotting will become part of the next version to be released quite
> soon.
> 
>   Best regards,
> 
>   Bálint
> 
>