[Wien] problem with DOS calculations

Thu Feb 25 17:04:21 CET 2010

Hi Marks,

     Thanks for the suggestion. As usual your comments are very useful. I noticed
wien2k creates a file case.outputtup when I run x tetra -up. This file does contain
DOS information (slightly different format than usual case.dos1up) but I should be
able to extract that by using simple script.

Best,
Fhokrul

> Date: Thu, 25 Feb 2010 08:45:56 -0600
> From: L-marks at northwestern.edu
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] problem with DOS calculations
> 
> Addendum: you can take the intermediate output, put them into a
> spreadsheet such as Excel and plot the dos yourself with some
> broadening -- it works but is not so convenient.
> 
> On Thu, Feb 25, 2010 at 8:44 AM, Laurence Marks
> <L-marks at northwestern.edu> wrote:
> > I believe that as currently structured the utility programs for
> > analyzing the dos only work for more than one k-point. In principle it
> > should not be too hard to wade through the code, see where it is
> > getting confused if there is only one k-point, and change the code
> > slightly so it will do some reasonable broadening. This would
> > certainly be useful.
> >
> > Peter does an amazing job with Wien2k, but he cannot do everything and
> > still enjoy life (e.g. go skiing). Since Wien2k is somewhat of a
> > community project, maybe someone would volunteer to do the above....
> >
> > 2010/2/25 Md. Fhokrul Islam <fislam at hotmail.com>:
> >> 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.
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> >>>
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> >>
> >
> >
> >
> > --
> > Laurence Marks
> > Department of Materials Science and Engineering
> > MSE Rm 2036 Cook Hall
> > 2220 N Campus Drive
> > Northwestern University
> > Evanston, IL 60208, USA
> > Tel: (847) 491-3996 Fax: (847) 491-7820
> > email: L-marks at northwestern dot edu
> > Web: www.numis.northwestern.edu
> > Chair, Commission on Electron Crystallography of IUCR
> > www.numis.northwestern.edu/
> > Electron crystallography is the branch of science that uses electron
> > scattering and imaging to study the structure of matter.
> >
> 
> 
> 
> -- 
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Chair, Commission on Electron Crystallography of IUCR
> www.numis.northwestern.edu/
> Electron crystallography is the branch of science that uses electron
> scattering and imaging to study the structure of matter.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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