Check EMAX in case.in1 AND case.inso Eventually you may also have to increase NUME in SRC_lapws1/param.inc (and recompile).
> 2. In DOS calculation When I include the SO in case.outputtup it can be found > 'EMAX reduced due to lower HIGHEST BAND-minimum > EMIN, DE, EMAX: -0.50000 0.00200 0.45250'. The original EMAX is set to > be 3.5Ry. What is the problem? If I want to expand the energy range of DOS > what shall I do? > > Thanks! > best regards > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------
