[DFTB-Plus-User] PDOS for DFTB+
ezgierdo at gmail.com
Thu Jun 30 13:10:06 CEST 2011
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.
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.
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