[Wien] [SPAM?] Re: [SPAM?] LSDA+U calculation with/without SOC of GdSb with U on both d and f orbitals
Hung Yu Yang
yanghw at bc.edu
Sat Oct 15 06:40:33 CEST 2016
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 <pblaha at 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 <yanghw at bc.edu
>> <mailto: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:///>:
>>
>> 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: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
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