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 >>> > >>> > ------------------------------------------------------------------------ >>> > 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. > -- 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.