Does it work for 1 k-point? On Thu, Feb 25, 2010 at 10:28 AM, Stefaan Cottenier <Stefaan.Cottenier at ugent.be> wrote: > >> 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. > > Two comments on this: > > 1) you can specify a broadening in case.int (see Sec. 8.1.3 of the UG) > > 2) there is a very robust integration of the DOS plotted in case.outputt. > Even if the energy step is too large to see a spike, it will appear clearly > as a sudden jump of the integrated value. > > Stefaan > _______________________________________________ > 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.
