Dear Hong, Thank you for the comment. Unfortunately it does not help.
As far as I understand one should use "x qtl" program when calculating DOS with SO, and when one needs properties of f-levels. This is what I did after the SCF cycle, as shown in my previous email. I have a feeling that I am missing the correct flow of programs after the SCF cycle. I would appreciate further advice from the experts... Regards, Lukasz On 7/30/2013 10:57 AM, Hong Jiang wrote: > Hi Lukasz, > I think the problem with your calculation is due to what was suggested by Gerhard: you included the contribution of U twice. > You can get some hints from the flow of SCF: > > Tue Jul 30 09:45:52 CEST 2013> (x) lapw1 -up -p > Tue Jul 30 09:45:54 CEST 2013> (x) lapw1 -dn -p > Tue Jul 30 09:45:57 CEST 2013> (x) lapwso -up -orb -p > > So when you calculate DOS, do not include "-orb" when you run lapw1, and use "-orb" only when running lapwso. > The reason for this is that: in GGA+U+SO calculation, the contribution of +U is taken into account together with the second-order variational consideration of SOC, so "-orb" should not be included in lapw1, which solves the KS equations without SOC. > > I hope it helps. > > Hong > > ° 2013/7/30 16:42, pl...@physics.ucdavis.edu ʹ: >> Dear Dr. Fecher, dear Dr. Tran, >> >> Thank you for the answer. The first think I did, was to follow w2web. >> >> According to the Userguide, the options for lapw2, qtl, and tetra (the >> DOS-relevant programs) are following: >> x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help >> files -emin X -all X Y] >> x qtl [ -up/dn -so -p -hf] >> x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2] >> There is no -orb option in any of them. >> >> I tried several different options today, each time after a fresh scf >> cycle. It does not work, and the position of f-levels in DOS is different >> than in Band-structure. At this point it seems that DOS does not take into >> account +U, because it seems the SO split (approx. 1eV broadening) of the >> f-levels is present in DOS. Also, it's not the wrong Fermi level position >> in case.insp, the spin-split of f-levels is also different in DOS and in >> Band-structure. >> >> Here is the last part of the :log file, of of SCF, the DOS, and the band >> structure, all automatically using w2web: >> >> Tue Jul 30 09:45:50 CEST 2013> (x) lcore -up >> Tue Jul 30 09:45:50 CEST 2013> (x) lcore -dn >> Tue Jul 30 09:45:50 CEST 2013> (x) mixer -orb >> Tue Jul 30 09:45:51 CEST 2013> (x) lapw0 -p >> Tue Jul 30 09:45:52 CEST 2013> (x) orb -up -p >> Tue Jul 30 09:45:52 CEST 2013> (x) orb -dn -p >> Tue Jul 30 09:45:52 CEST 2013> (x) lapw1 -up -p >> Tue Jul 30 09:45:54 CEST 2013> (x) lapw1 -dn -p >> Tue Jul 30 09:45:57 CEST 2013> (x) lapwso -up -orb -p >> Tue Jul 30 09:46:01 CEST 2013> (x) lapw2 -up -p -c -so >> Tue Jul 30 09:46:03 CEST 2013> (x) sumpara -up -d >> Tue Jul 30 09:46:03 CEST 2013> (x) lapw2 -dn -p -c -so >> Tue Jul 30 09:46:05 CEST 2013> (x) sumpara -dn -d >> Tue Jul 30 09:46:05 CEST 2013> (x) lapwdm -up -p -c -so >> Tue Jul 30 09:46:08 CEST 2013> (x) sumpara -du -d >> Tue Jul 30 09:46:08 CEST 2013> (x) lcore -up >> Tue Jul 30 09:46:08 CEST 2013> (x) lcore -dn >> Tue Jul 30 09:46:08 CEST 2013> (x) mixer -orb >> ***end of SCF, beginning of DOS: >> Tue Jul 30 09:47:14 CEST 2013> (x) qtl -p -up -so >> Tue Jul 30 09:48:04 CEST 2013> (x) tetra -p -up >> ***end of DOS, beginning of Band-structure >> Tue Jul 30 09:50:36 CEST 2013> (x) lapw1 -band -p -up -orb >> Tue Jul 30 09:50:44 CEST 2013> (x) lapw1 -band -p -dn -orb >> Tue Jul 30 09:50:52 CEST 2013> (x) lapwso -p -up -orb >> Tue Jul 30 09:51:17 CEST 2013> (x) spaghetti -p -up -so >> >> This produces different position (and splitting, so its not the Fermi >> level shift) of the f-levels of bulk Gd. Would you be able to provide a >> sequence of programs after SCF, which produces the correct DOS with both >> GGA+U and SO? >> >> Regards, >> Lukasz >> >> >> >> On 7/30/2013 8:26 AM, Fecher, Gerhard wrote: >> >> -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 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