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 <yan...@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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