[Wien] problem with DOS calculations

[Laurence Marks]

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
>> >
>> > ------------------------------------------------------------------------
>> > Hotmail: Trusted email with powerful SPAM protection. Sign up now.
>> > <https://signup.live.com/signup.aspx?id=60969>
>> > ------------------------------------------------------------------------
>> >
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >
>>
>> --
>> 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/
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> ________________________________
> Your E-mail and More On-the-Go. Get Windows Live Hotmail Free. Sign up now.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
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.