[Wien] problem with DOS calculations

[Laurence Marks]

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.