[Pw_forum] projected dos on local basis
francescoantoniella at yahoo.it
Wed May 21 23:02:29 CEST 2003
Il mer, 2003-05-21 alle 17:46, Damien Connetable ha scritto:
> Dear PWSCF users,
> I would like to plot the density of state on atom orbitals (projected
> on the s, p and d shells).
> I suppose that the programme named " projected_dos.f90" can probably do it.
> But there is no documentation, and I don't know how to use it.
> Is there somebody who arrives to use it, and arrives to explain me how
> to use it?
Ok guy, I'm the writer of the routine.
You need before to create the projections on the atomic orbitals via the
I'assume you are aware of how to do this step.
After you must check if your projwfc is the version modified by me that
give TWO output files : the one you named in the input of projwfc.x and
the same with ".raw" appended.
Is the latter the one needed for the program projected_dos
You must give a namelist like
alpha=0.05 !the smearing of the DOS
ef=5 ! to have the dos plot form -10:5 ev , efermi beeing the 0
nstep=501 (default) number of interpolation steps.
If you don't have the modified projwfc.x I will give you the (few) lines
to be put in the source.
> Or maybe is there another way to plot this quantity with PWSCF?
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