Thank you, I changed the energy range in case.int and it worked Pablo ________________________________ Did you also change the energy range in case.int ???
Did you rerun x lapw1; x lapw2 -qtl; x tetra AFTER you changed the case.in1 file ? Am 07.11.2023 um 01:15 schrieb delamora: > Dear WIEN2k community, > To enlarge the DOS energy range, one has to enlarge the "de" in case.in1 > ------------ > K-VECTORS FROM UNIT:4 -9.0 1.5 33 emin / de (emax=Ef+de) / > nband > > de; 1.5 => 4.5 > --------------- > but the range increases to > "min" -12eV, max 7eV > is there a way to have > "min" -20eV, max 20eV > ---------------- > I tried > de; 1.5 => 4.5 => 20.5 > for Fe and does not increase > > Saludos > > Pablo > > _______________________________________________ > 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 -- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: [email protected] WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at ------------------------------------------------------------------------- _______________________________________________ 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
_______________________________________________ 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
