Dear Prof. Blaha, I have calculated Fermi surface by copying case.outputso file to case.output1up . However, I see a part of Fermi surface at Gamma point which shouldn't be there as per bandstructure. When I generate a dense k-mesh through Xcrysden, I see that it adds inversion symmetry. Should I generate k-mesh through Wien2k command and do the rest by Xcrysden ?
Jyoti Krishna Research Scholar Department of Physics Indian Institute of Technology Roorkee, Roorkee, Uttrakhand. On Thu, Jun 23, 2016 at 12:43 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > What errors ??? > > I just tried it and it works. > > For spin-pol. case You may have to copy case.outputso to case.output1up > > > On 06/22/2016 07:23 PM, Jyoti Krishna wrote: > >> Hello Prof. Blaha , >> >> Could you please suggest me that in Wien2k, how can I get Fermi surface >> plot in Xcrysden by taking spin-orbit (SO) and ORB into consideration? >> >> As read from the previous archives, I had done Fermi surface plot for >> GGA+U+SO by first doing cp case.outputso case.output1 . >> But, its still showing erroneous results. Is there any other method? >> >> Thanks >> >> Jyoti Krishna >> Research Scholar >> Department of Physics >> Indian Institute of Technology Roorkee, >> Roorkee, >> Uttrakhand. >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html