Dear Prof. Marks and Prof. Blaha, Thank you, your responses are helpful and informative. I will try to explore the effects of these functionals and focus on the U on f case.
Yours sincerely, Hung-Yu On Fri, Oct 14, 2016 at 11:14 AM, Peter Blaha <[email protected]> wrote: > I can confirm that 2 l-values per atom do not work with lapwso, but should > work with lapw1. > > However, I do not have a fix for this and in fact I do not really plan to > introduce one, since I do not believe in putting U on two different l > values for the same atom is good physics. > > For instance in your Gd example, the Gd-d states are too delocalized to be > treated with LDA+U. If you feel that GGA does not describe them well, use > mBJ+U. > > I will, however, introduce a stop in lapwso so that the program does not > run (and neglects the first U value without telling you). > > Peter Blaha > > On 10/13/2016 10:47 PM, Laurence Marks wrote: > >> I am 99.9% certain that 2 U's for a given atom (orbital potentials) is >> not supported in the version of lapwso that is available on the web. >> Peter and/or Fabien may be able to provide you with a patched version >> which will support 2 U's for a given atom. >> >> On Thu, Oct 13, 2016 at 2:10 PM, Hung Yu Yang <[email protected] >> <mailto:[email protected]>> wrote: >> >> Dear wien2k users, >> >> I am using wien2k 14.2 version to try to reproduce the GdSb >> calculation in the following paper (see FIG.5 and FIG.6)<http:///>: >> >> http://journals.aps.org.proxy.bc.edu/prb/abstract/10.1103/Ph >> ysRevB.74.085108 >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__ >> journals.aps.org.proxy.bc.edu_prb_abstract_10.1103_PhysRevB. >> 74.085108&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_ >> d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m= >> Nln20MpCvs7TX6ZV_aaIcXr2drLPkFkUzlTTgYTq4M0&s=4dVfA821tmovnl >> SAKbvlMCWY_C6F_s3PuvHHPwNFuGM&e=> >> >> I first did the calculation without SOC (LDA+spin-polarized+U), with >> the following .indm file: >> >> ------------------ top of file: case.indm -------------------- >> -12. Emin cutoff energy >> 1 number of atoms for which density matrix is calculated >> 1 2 2 3 index of 1st atom, number of L’s, L1 >> 0 0 r-index, (l,s)-index >> ------------------- bottom of file ------------------------ >> >> Similar changes were done in .inorb file. The result is satisfactory >> in this case, as can be seen in the following link: >> >> https://www.dropbox.com/s/fnqxvpgu3a8e3zg/GdSb_BS_woSOC_sp_ >> d_f_dandf.pdf?dl=0 >> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www. >> dropbox.com_s_fnqxvpgu3a8e3zg_GdSb-5FBS-5FwoSOC-5Fsp-5Fd- >> 5Ff-5Fdandf.pdf-3Fdl-3D0&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5 >> zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFd >> qWLwmqg0&m=Nln20MpCvs7TX6ZV_aaIcXr2drLPkFkUzlTTgYTq4M0&s=aEG >> 4gTWkcOlecEaqj8m2d-U4M4Sikije_CcVaIc3cDo&e=> >> >> In the two panels at the bottom, the gap around EF was open (from U >> on d) and the f band was pushed down, which means the effects of U >> on both d and f orbitals are well-considered. >> >> Then I tried to do the calculation with SOC >> (LDA+spin-polarized+U+SOC), and the result can be seen in the >> following link: >> >> https://www.dropbox.com/s/6cfbwu7yxcqxgsm/GdSb_SOC_bs.pdf?dl=0 >> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www. >> dropbox.com_s_6cfbwu7yxcqxgsm_GdSb-5FSOC-5Fbs.pdf-3Fdl-3D0& >> d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T >> 4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Nln20MpCvs7TX6ZV_ >> aaIcXr2drLPkFkUzlTTgYTq4M0&s=k0tbwdjsUXEcsAwIOkbyBW92gdasKZq >> rZUWf0hfSe68&e=> >> >> >> At the bottom right panel, although I tried to use the similar >> setting to put U on both d and f, the effect of U only showed up on >> d orbital (f orbital is not pushed down.) When I checked the >> .outputorbup file, it shows >> >> >> >> Calculation of orbital potential for spin block: up >> Type of potential: LDA+U >> Vorb applied to atom 1 orbit. numbers 2 3 >> Fully Localized Limit method >> Atom 1 L= 2 U= 0.250 J= 0.000 Ry >> Atom 1 L= 3 U= 0.600 J= 0.000 Ry >> end of OP input >> STRUCT file read >> VSP read >> Atom 1 L= 2 spin of potential; Lx, Ly, Lz= 0.000000 0.000000 >> -0.025894 >> Atom 1 L= 3 spin of potential; Lx, Ly, Lz= 0.000000 0.000000 >> 0.003863 >> atom 1 L= 2 projection of L on M= -0.012830 >> atom 1 L= 3 projection of L on M= 0.158098 >> natom 1 >> No old potential found >> Slater integrals F0, F2, F4 0.250 0.000 0.000 Ry >> Ecorr 0.00011 Mult 1 Eldau 0.01465 Edc -0.03123 Tr(rho.V) >> 0.03016 >> :EORB: 0.00011466 >> >> Atom 1 spin up potential real part (Ry) >> :VORBr 1_ 1 M= -2 0.10784 0.00000 0.00000 0.00000 -0.00757 >> :VORBr 1_ 1 M= -1 0.00000 0.11683 0.00000 0.00000 0.00000 >> :VORBr 1_ 1 M= 0 0.00000 0.00000 0.10180 0.00000 0.00000 >> :VORBr 1_ 1 M= 1 0.00000 0.00000 0.00000 0.11707 0.00000 >> :VORBr 1_ 1 M= 2 -0.00757 0.00000 0.00000 0.00000 0.11096 >> >> Potential imaginary part (Ry) >> :VORBi 1_ 1 M= -2 0.00000 0.00000 0.00000 0.00000 0.00000 >> :VORBi 1_ 1 M= -1 0.00000 0.00000 0.00000 0.00000 0.00000 >> :VORBi 1_ 1 M= 0 0.00000 0.00000 0.00000 0.00000 0.00000 >> :VORBi 1_ 1 M= 1 0.00000 0.00000 0.00000 0.00000 0.00000 >> :VORBi 1_ 1 M= 2 0.00000 0.00000 0.00000 0.00000 0.00000 >> Slater integrals F0, F2, F4, F(6) 0.600 0.000 0.000 0.000 Ry >> Ecorr 8.12337 Mult 1 Eldau 12.60579 Edc 12.95258 Tr(rho.V) >> -1.99387 >> :EORB: 8.12337448 >> >> Atom 1 spin up potential real part (Ry) >> :VORBr 1_ 1 M= -3 -0.29070 0.00000 0.00000 0.00000 >> 0.00013 0.00000 0.00000 >> :VORBr 1_ 1 M= -2 0.00000 -0.28992 0.00000 0.00000 >> 0.00000 0.00006 0.00000 >> :VORBr 1_ 1 M= -1 0.00000 0.00000 -0.28909 0.00000 >> 0.00000 0.00000 0.00009 >> :VORBr 1_ 1 M= 0 0.00000 0.00000 0.00000 -0.28846 >> 0.00000 0.00000 0.00000 >> :VORBr 1_ 1 M= 1 0.00013 0.00000 0.00000 0.00000 >> -0.28872 0.00000 0.00000 >> :VORBr 1_ 1 M= 2 0.00000 0.00006 0.00000 0.00000 >> 0.00000 -0.28999 0.00000 >> :VORBr 1_ 1 M= 3 0.00000 0.00000 0.00009 0.00000 >> 0.00000 0.00000 -0.29155 >> >> Potential imaginary part (Ry) >> :VORBi 1_ 1 M= -3 0.00000 0.00000 0.00000 0.00000 >> 0.00000 0.00000 0.00000 >> :VORBi 1_ 1 M= -2 0.00000 0.00000 0.00000 0.00000 >> 0.00000 0.00000 0.00000 >> :VORBi 1_ 1 M= -1 0.00000 0.00000 0.00000 0.00000 >> 0.00000 0.00000 0.00000 >> :VORBi 1_ 1 M= 0 0.00000 0.00000 0.00000 0.00000 >> 0.00000 0.00000 0.00000 >> :VORBi 1_ 1 M= 1 0.00000 0.00000 0.00000 0.00000 >> 0.00000 0.00000 0.00000 >> :VORBi 1_ 1 M= 2 0.00000 0.00000 0.00000 0.00000 >> 0.00000 0.00000 0.00000 >> :VORBi 1_ 1 M= 3 0.00000 0.00000 0.00000 0.00000 >> 0.00000 0.00000 0.00000 >> >> >> >> This seems to mean that the program actually read both U values on >> the two orbital, but somehow it did nothing to the f orbital in the >> band structure when SOC is included. >> >> The way I did the calculation is that I first do a >> LDA+SOC+spin-polarized scf calculation; then I made the .inorb and >> .indm files, cp .indm .indmc, initso_lapw again, and run the >> LDA+SOC+spin-polarized+U scf calculation. I tried to search the >> mailing list but not much was done on the case in which one has U on >> 2 orbitals and includes SOC as well. I'm not sure this is a bug or I >> am actually doing something wrong, could anyone help me with this >> issue? Any information, comment or suggestion will be very helpful >> and appreciated. >> >> Yours sincerely, >> >> Hung-Yu >> >> >> >> >> -- >> Professor Laurence Marks >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought", Albert Szent-Gyorgi >> www.numis.northwestern.edu >> <http://www.numis.northwestern.edu> ; Corrosion in 4D: >> MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu> >> Partner of the CFW 100% program for gender >> equity, www.cfw.org/100-percent <http://www.cfw.org/100-percent> >> Co-Editor, Acta Cryst A >> >> >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> [email protected]/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: [email protected] WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > [email protected]/index.html >
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