[DFTB-Plus-User] PDOS for DFTB+

[Ezgi Erdogan]

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.

Best Regards,
Ezgi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20110630/587df06a/attachment.htm