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://journals.aps.org.proxy.bc.edu/prb/abstract/10.1103/PhysRevB.74.085108 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 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 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
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