[Wien] problem with DOS calculations

[Md. Fhokrul Islam]

Hi David,

    Thanks for your quick reply. In my calculations I have thousands of energies 
(the basis size in my calculations was about 16000) and so I thought if I adjust
dE in case.int then I should be able to capture those energies even if I use only
one k-point. For example say at gamma point there are ten energies within 1 eV 
of Fermi level and if I set my window in case.int file within that range, I should 
be able to see this number in case.dos file. I have tried different energy range 
and dE values but case.dos file in all cases show zeros in the column for total 
DOS. Is my argument right?

Thanks again,
Fhokrul

   

   

> Date: Thu, 25 Feb 2010 13:38:51 +0000
> From: dat36 at cam.ac.uk
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] problem with DOS calculations
> 
> Dear Fhokrul,
> 
> With only one k-point you should only have a discrete set of energies. 
> Therefore I think the DOS would be a set of delta functions. Your energy 
> resolution in case.int is unlikely to capture them.
> 
> Best,
> David.
> 
> Md. Fhokrul Islam wrote:
> > Dear Wien2k users,
> >
> >     I am trying to calculate DOS for a surface supercell but I am not 
> > sure why case.dos1evup file
> > shows only zeros in the columns for density of states. I have 
> > calculated DOS many times before
> > without any problem for bulk system. In my surface calculation I have 
> > used MPI version of wien2k
> > and have only one k-point. I have used the following steps as usual,
> >
> > x lapw2 -c -qtl -p -up
> > x lapw2 -c -qtl -p -dn
> >
> > edited case.int file
> >
> > x tetra -up
> > x tetra -dn
> >
> > I have tried different range of energies in case.int file but couldn't 
> > make it work. I would appreciate
> > if anyone can tell me how to solve this problem or whether there is a 
> > problem in calculating DOS
> > for only one k-point.
> >
> > Thanks,
> > Fhokrul
> >
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> 
> -- 
> David A. Tompsett
> Quantum Matter Group
> Cavendish Laboratory
> J. J. Thomson Avenue
> Cambridge CB3 0HE
> U.K.
> Tel: +44 7907 566351 (mobile)
> Fax: +44 1223 768140
> http://www-qm.phy.cam.ac.uk/
> 
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