[Wien] we need to Alm(k) and Blm(k) coefficients
Uichiro Mizutani
uichiro at sky.sannet.ne.jp
Thu Oct 20 14:56:05 CEST 2016
Dear Professor Blaha,
We have another inquiry about the coefficients of APW+lo wave function, Alm(k) and Blm(k). According to the users guide, we can generate case.radwf and case.almblm files by replacing TOT at the top of case.in2 by ALM. By this operation, we could get only the case.radwf file but not case.almblm. It is stated that the file.almblm is very big. Is this the reason why the case.almblm cannot be generated.
Could you advise us how to generate the case.almblm file?
Best regards,
Uichiro
2016/10/15 0:14、Peter Blaha <pblaha at theochem.tuwien.ac.at> のメール：
> 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/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
> --------------------------------------------------------------------------
> 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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***************************
Uichiro Mizutani
uichiro at sky.sannet.ne.jp
***************************
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