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Hi David,<br><br> Thanks for your quick reply. In my calculations I have thousands of energies <br>(the basis size in my calculations was about 16000) and so I thought if I adjust<br>dE in case.int then I should be able to capture those energies even if I use only<br>one k-point. For example say at gamma point there are ten energies within 1 eV <br>of Fermi level and if I set my window in case.int file within that range, I should <br>be able to see this number in case.dos file. I have tried different energy range <br>and dE values but case.dos file in all cases show zeros in the column for 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 /><hr />Your E-mail and More On-the-Go. Get Windows Live Hotmail Free. <a href='https://signup.live.com/signup.aspx?id=60969' target='_new'>Sign up now.</a></body>
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