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 <pbl...@theochem.tuwien.ac.at>
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 <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/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
>>
>>
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>>
>>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
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