[Wien] [SPAM?] Re: [SPAM?] LSDA+U calculation with/without SOC of GdSb with U on both d and f orbitals
Laurence Marks
L-marks at northwestern.edu
Thu Oct 13 22:47:31 CEST 2016
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 <yanghw at bc.edu> 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://journals.aps.org.proxy.bc.edu/prb/abstract/10.1103/
> PhysRevB.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=4dVfA821tmovnlSAKbvlMCWY_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=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Nln20MpCvs7TX6ZV_aaIcXr2drLPkFkUzlTTgYTq4M0&s=aEG4gTWkcOlecEaqj8m2d-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_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Nln20MpCvs7TX6ZV_aaIcXr2drLPkFkUzlTTgYTq4M0&s=k0tbwdjsUXEcsAwIOkbyBW92gdasKZqrZUWf0hfSe68&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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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