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/
