[DFTB-Plus-User] PDOS for DFTB+

[Bálint Aradi]

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

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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