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Hi Marks,<br><br> Thanks for the suggestion. As usual your comments are very useful. I noticed<br>wien2k creates a file case.outputtup when I run x tetra -up. This file does contain<br>DOS information (slightly different format than usual case.dos1up) but I should be<br>able to extract that by using simple script.<br><br>Best,<br>Fhokrul<br><br><br>> Date: Thu, 25 Feb 2010 08:45:56 -0600<br>> From: L-marks@northwestern.edu<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] problem with DOS calculations<br>> <br>> Addendum: you can take the intermediate output, put them into a<br>> spreadsheet such as Excel and plot the dos yourself with some<br>> broadening -- it works but is not so convenient.<br>> <br>> On Thu, Feb 25, 2010 at 8:44 AM, Laurence Marks<br>> <L-marks@northwestern.edu> wrote:<br>> > I believe that as currently structured the utility programs for<br>> > analyzing the dos only work for more than one k-point. In principle it<br>> > should not be too hard to wade through the code, see where it is<br>> > getting confused if there is only one k-point, and change the code<br>> > slightly so it will do some reasonable broadening. This would<br>> > certainly be useful.<br>> ><br>> > Peter does an amazing job with Wien2k, but he cannot do everything and<br>> > still enjoy life (e.g. go skiing). Since Wien2k is somewhat of a<br>> > community project, maybe someone would volunteer to do the above....<br>> ><br>> > 2010/2/25 Md. Fhokrul Islam <fislam@hotmail.com>:<br>> >> Hi David,<br>> >><br>> >> Thanks for your quick reply. In my calculations I have thousands of<br>> >> energies<br>> >> (the basis size in my calculations was about 16000) and so I thought if I<br>> >> adjust<br>> >> dE in case.int then I should be able to capture those energies even if I use<br>> >> only<br>> >> one k-point. For example say at gamma point there are ten energies within 1<br>> >> eV<br>> >> of Fermi level and if I set my window in case.int file within that range, I<br>> >> should<br>> >> be able to see this number in case.dos file. I have tried different energy<br>> >> range<br>> >> and dE values but case.dos file in all cases show zeros in the column for<br>> >> total<br>> >> DOS. Is my argument right?<br>> >><br>> >> Thanks again,<br>> >> Fhokrul<br>> >><br>> >><br>> >><br>> >><br>> >><br>> >>> Date: Thu, 25 Feb 2010 13:38:51 +0000<br>> >>> From: dat36@cam.ac.uk<br>> >>> To: wien@zeus.theochem.tuwien.ac.at<br>> >>> Subject: Re: [Wien] problem with DOS calculations<br>> >>><br>> >>> Dear Fhokrul,<br>> >>><br>> >>> With only one k-point you should only have a discrete set of energies.<br>> >>> Therefore I think the DOS would be a set of delta functions. Your energy<br>> >>> resolution in case.int is unlikely to capture them.<br>> >>><br>> >>> Best,<br>> >>> David.<br>> >>><br>> >>> Md. Fhokrul Islam wrote:<br>> >>> > Dear Wien2k users,<br>> >>> ><br>> >>> > I am trying to calculate DOS for a surface supercell but I am not<br>> >>> > sure why case.dos1evup file<br>> >>> > shows only zeros in the columns for density of states. I have<br>> >>> > calculated DOS many times before<br>> >>> > without any problem for bulk system. In my surface calculation I have<br>> >>> > used MPI version of wien2k<br>> >>> > and have only one k-point. I have used the following steps as usual,<br>> >>> ><br>> >>> > x lapw2 -c -qtl -p -up<br>> >>> > x lapw2 -c -qtl -p -dn<br>> >>> ><br>> >>> > edited case.int file<br>> >>> ><br>> >>> > x tetra -up<br>> >>> > x tetra -dn<br>> >>> ><br>> >>> > I have tried different range of energies in case.int file but couldn't<br>> >>> > make it work. I would appreciate<br>> >>> > if anyone can tell me how to solve this problem or whether there is a<br>> >>> > problem in calculating DOS<br>> >>> > for only one k-point.<br>> >>> ><br>> >>> > Thanks,<br>> >>> > Fhokrul<br>> >>> ><br>> >>> > ------------------------------------------------------------------------<br>> >>> > Hotmail: Trusted email with powerful SPAM protection. Sign up now.<br>> >>> > <https://signup.live.com/signup.aspx?id=60969><br>> >>> > ------------------------------------------------------------------------<br>> >>> ><br>> >>> > _______________________________________________<br>> >>> > Wien mailing list<br>> >>> > Wien@zeus.theochem.tuwien.ac.at<br>> >>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> >>> ><br>> >>><br>> >>> --<br>> >>> David A. Tompsett<br>> >>> Quantum Matter Group<br>> >>> Cavendish Laboratory<br>> >>> J. J. Thomson Avenue<br>> >>> Cambridge CB3 0HE<br>> >>> U.K.<br>> >>> Tel: +44 7907 566351 (mobile)<br>> >>> Fax: +44 1223 768140<br>> >>> http://www-qm.phy.cam.ac.uk/<br>> >>><br>> >>> _______________________________________________<br>> >>> Wien mailing list<br>> >>> Wien@zeus.theochem.tuwien.ac.at<br>> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> >><br>> >> ________________________________<br>> >> Your E-mail and More On-the-Go. Get Windows Live Hotmail Free. Sign up now.<br>> >> _______________________________________________<br>> >> Wien mailing list<br>> >> Wien@zeus.theochem.tuwien.ac.at<br>> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> >><br>> >><br>> ><br>> ><br>> ><br>> > --<br>> > Laurence Marks<br>> > Department of Materials Science and Engineering<br>> > MSE Rm 2036 Cook Hall<br>> > 2220 N Campus Drive<br>> > Northwestern University<br>> > Evanston, IL 60208, USA<br>> > Tel: (847) 491-3996 Fax: (847) 491-7820<br>> > email: L-marks at northwestern dot edu<br>> > Web: www.numis.northwestern.edu<br>> > Chair, Commission on Electron Crystallography of IUCR<br>> > www.numis.northwestern.edu/<br>> > Electron crystallography is the branch of science that uses electron<br>> > scattering and imaging to study the structure of matter.<br>> ><br>> <br>> <br>> <br>> -- <br>> Laurence Marks<br>> Department of Materials Science and Engineering<br>> MSE Rm 2036 Cook Hall<br>> 2220 N Campus Drive<br>> Northwestern University<br>> Evanston, IL 60208, USA<br>> Tel: (847) 491-3996 Fax: (847) 491-7820<br>> email: L-marks at northwestern dot edu<br>> Web: www.numis.northwestern.edu<br>> Chair, Commission on Electron Crystallography of IUCR<br>> www.numis.northwestern.edu/<br>> Electron crystallography is the branch of science that uses electron<br>> scattering and imaging to study the structure of matter.<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br> <br /><hr />Hotmail: Trusted email with powerful SPAM protection. <a href='https://signup.live.com/signup.aspx?id=60969' target='_new'>Sign up now.</a></body>
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