Hello Sikander, The dos (tetra) program looks at all the eigenvalues that were produced by the "lapw1" program that is a part of the SCF cycle. It calculates the DOS by interpolating and summing those eigenvalues over k-points.
Most likely you need to * change the upper energy limit for eigenvalues in the lapw1 input (use w2web or edit case.in1) * re-run the lapw1 program (use w2web or run x lapw1 on the command line) * you already changed the upper energy limit for the dos program (tetra) * run the tetra program again Cheers, Kevin On Fri, Nov 21, 2014 at 3:01 PM, sikandar azam <[email protected]> wrote: > Dear users > I increased Emax from 1.5 to 1.9 in case.int file as shown and run x > tetra command but the energy rangy don't increase from 20 eV. Please help > me how to increase it. > > Regards > Khan > > Title > -0.60 0.002 1.900 0.001 # EMIN, DE, EMAX, Gauss-broadening(>de) > 3 N 0.000 # NUMBER OF DOS-CASES below, G/L/B broadening > (Ry) > 0 1 total # atom, case=column in qtl-header, label > 1 1 Atom1 tot > 2 1 Atom1 s > SUM: 0 2 # NUMBER OF SUMMATIONS, max-nr-of summands > 2 5 # this sums dos-cases 2+5 from the input above > > with regards > sikander > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > >
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