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 <yan...@bc.edu
<mailto: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:///>:

    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
<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


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--

                                      P.Blaha
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