Re: [Wien] DOS with GGA+U and SO
-orb forgotten or applied twice for the band structure ? first case 4f is to close to EF second case it is twice as far away from EF as compared to the DOS sometimes its easier to use w2web to see what switches are needed instead to guess what switch to use at the command line ? x something -arbitraryswitch ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von "t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: > Dear Wien2k experts, > > I have a problem calculating DOS when both GGA+U and SO are switched on. I > tested on bulk Gd. I tried different options directly after SCF (x lapw2 > -qtl -up -so, x qtl -up -so). The position of the f-bands comes out > different in DOS and different in band-structure calculation (which I > perform after DOS calculation). I suspect either that SO is not on when > calculating DOS... > > It would help me if an expert could list the correct sequence of programs > after SCF to obtain the correct DOS with GGA+U and SO. > > Regards, > Lukasz > > ___ > 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 ___ 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] three-dimensional charge density
Dear WiEN2k users, could you tell me how to obtain three-dimensional charge density file in "rho" format? I can only obtain two-dimensional charge density. Sincerely yours Yuanxu WANG ___ 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
Re: [Wien] DOS with GGA+U and SO
If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: > Dear Wien2k experts, > > I have a problem calculating DOS when both GGA+U and SO are switched on. I > tested on bulk Gd. I tried different options directly after SCF (x lapw2 > -qtl -up -so, x qtl -up -so). The position of the f-bands comes out > different in DOS and different in band-structure calculation (which I > perform after DOS calculation). I suspect either that SO is not on when > calculating DOS... > > It would help me if an expert could list the correct sequence of programs > after SCF to obtain the correct DOS with GGA+U and SO. > > Regards, > Lukasz > > ___ > 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
[Wien] DOS with GGA+U and SO
Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I tested on bulk Gd. I tried different options directly after SCF (x lapw2 -qtl -up -so, x qtl -up -so). The position of the f-bands comes out different in DOS and different in band-structure calculation (which I perform after DOS calculation). I suspect either that SO is not on when calculating DOS... It would help me if an expert could list the correct sequence of programs after SCF to obtain the correct DOS with GGA+U and SO. Regards, Lukasz ___ 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
Re: [Wien] User Guide Wien2k 13.1
The most recent version of the user guide is always available under Reg Users -> Textbooks (Notes) related to WIEN2k: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf Regards, -- Eamon McDermott, M.Sc. Institute of Materials Chemistry, TU Wien eamon.mcderm...@tuwien.ac.at Office: +43 (1) 58801-165304 Scheduling: http://doodle.com/eamon.mcdermott On Mon, 2013-07-29 at 15:56 +0200, abdel Mar.. wrote: > Dear Wien2k users > > could someone send me the user guide 2013 plz > > Regards > > A > > ___ > 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
[Wien] User Guide Wien2k 13.1
Dear Wien2k users could someone send me the user guide 2013 plz Regards A ___ 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
