Dear Jose, Gerhardt, Hong, Thank you. It means that my DOS calculation was ok, and my band-structure calculation was wrong. It took me a while to understand :-)
I hope this solves my problem. Regards, Lukasz On 7/30/2013 3:54 PM, Jose Mestnik Filho wrote: > Dear Lukasz, > I would try this for band-structure: > x lapw1 -band -up -p (not -orb as you did) > x lapw1 -band -dn -p (not -orb as you did) > x lapwso -up -p -orb > x spaghetti -up -so -p > Regards, > Jose > > > On 30-07-2013 10:01, pl...@physics.ucdavis.edu wrote: >> Dear Jose, >> >> Thank you for your emails, but this does not solve my problem. >> >> If you look at one of my previous emails you could see, that this is >> exactly what I did. And this produces different position of the f-levels >> in DOS and in Band-structure for the bulk Gd. >> >> Regards, >> Lukasz >> >> >> >> On 7/30/2013 1:59 PM, Jose Mestnik Filho wrote: >> >>> Hi Lukasz, >>> Sorry, I did'nt care you want to use the qtl program. In this case do, >>> >> after the scf cycle: >> >>> x qtl -up -p -so >>> x tetra -up >>> dosplot -up >>> >>> Regards >>> Jose >>> >>> >>> >>> On 30-07-2013 08:14, Jose Mestnik Filho wrote: >>> >>>> Hi Lukasz, >>>> After the scf cycle, do the following >>>> x lapw2 -up -p -c -so -qtl >>>> x lapw2 -dn -p -c -so -qtl >>>> >>>> prepare your case.int file according to the case.qtlup / case.qtldn >>>> >> files generated at the steps above. >> >>>> Then: >>>> >>>> x tetra -up >>>> x tetra -dn >>>> >>>> dosplot -up >>>> dosplot -dn >>>> >>>> Best Regards, >>>> Jose >>>> >>>> >>>> >>>> On 30-07-2013 05:42, pl...@physics.ucdavis.edu wrote: >>>> >>>>> 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 >> >> >> _______________________________________________ >> 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