To complete the present comment, it is not needed to rerun "run_lapw". You do not need to redo an SCF run to plot the bandstructure with additionnal empty states. So you simply need to run in a non-selfconsistent way lapw1 to regenerate the eigenvalues and then lapw2 to calculate the partial charges and then the band structure.
Regards Xavier yasir saeed a ?crit : > hi > you should increase emax at the end of case.in1 file , by default it > is 1.5 or 2.0 in new version, and > increase it to 2.5 or 3.0 and run_lapw again > hope you understand it . > regards > > Y. Saeed > Present Address: > Ph. D scholar (Physics) > Institute of Physical Biology > University of South Bohemia, Nove Hrady > 37333, Czech Republic > Mobile: 00420 775 918 406 > Office: 00420 389 033 843 > website: www.greentech.cz & www.ufb.jcu.cz > > Parmanent Address: > Lecturer / Research Associate > Department of Physics > GC University, Faisalabad, Pakistan > Cell:+92 345 4041865 > Off: +92 41 9201372 > Fax: +92 41 9200671 > Email: yasir_saeed54321 at yahoo.com > Web : www.gcuf.edu.pk/ > > > ------------------------------------------------------------------------ > *From:* Lukasz Plucinski <pluto at physics.ucdavis.edu> > *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> > *Sent:* Thu, August 26, 2010 1:40:17 PM > *Subject:* [Wien] Bands above the Fermi edge > > Hello, > > I need to calculate band structure up to 20 eV above the Fermi edge. > > Could you please let me know which parameters in initialization, SFC, > and Bandstrucure should be increased to make this properly ? > > Regards, > Lukasz > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100826/38daaa91/attachment.htm>
