[Wien] Bands above the Fermi edge
Dear Lukasz, You simply have to do an scf calculation and after saving your converged calculation: 1/ change the emax (in rydberg) value in case.in1 file 2/ generate the kmesh you want for the band structure usign Xcrysden (and the wien interface) 3/ run something like: x lapw1 -band This step will generate the empty states you want up to emax 4/ follow the wien interface x lapw2 -qtl -band / x spaghetti Regards Xavier Lukasz Plucinski a ?crit : 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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Bands above the Fermi edge
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 pl...@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 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/ac6e085f/attachment.html
[Wien] Bands above the Fermi edge
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
