[Wien] Choice of exchange correlation-potential for LDA+U

[Thomas Claesson]

Dear Wien users and developers!

Thanks for your reply, Saeid! Even though it might not be too critical 
(perhaps someone disagrees), I would still like to be sure what the 
intention of the usersguide authors really is. Is it that one should use 
option #5 (Perdew and Wang 92) or option #1 (Moruzzi, 
Janak,Williams(78)) together with the LDA+U(HMF) method?

Any comments/suggestions are welcome!

Thanks for your replies!

Best regards,
Thomas Claesson

Saeid Jalali wrote:

> 
> Hi,
> I agree that this statement of the usersguide is not so clear, since in 
> one side after running lstart a new wien user reads:
> SELECT XCPOT:
> recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)
>                         5: LSDA
>                       14: GGA (Perdew-Wang 91)
> and on the other hand there is no option 5 in the vxclm2.
> 
> However, this is not the case for you, as you have already nicely 
> distinguished the above option 5 from what is stated in the usersguide, 
> ...with the LDA (not
> LSDA) exchange-correlation potential....
> 
> The statement in the usersguide seems to emphasis on the double counting 
> (dc) term, see 
> http://www.wien2k.at/reg_user/textbooks/orbital_potentials.ps .
> However, this, dc, seems also not be so serious, because of the 
> following Pavel’s comment:
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-November/004073.html
> 
> 
> Thomas Claesson <tcl at kth.se> wrote:
> 
>     Dear Wien users and developers!
> 
>     In the usersguide, page 78, you find this text about the LDA+U(HMF)
>     method:
> 
>     LDA+U(HMF) - in addition the Hubbard model in the mean field
>     approximation, as introduced by Anisimov et al. 1991 is also
>     implemented. Note, however, that it is to be used with the LDA (not
>     LSDA) exchange-correlation potential in spin polarized calculations!
> 
>     I am not sure that I understand the meaning of the last sententence
>     correctly. Does it mean that I only can use option #5 ("5 Perdew and
>     Wang 92, reparameterization of Ceperly-Alder data, the
>     recommended LDA option", see usersguide page 77) when I choose
>     exchange-correlation potential in case.in0? Which of the available
>     options is the LSDA-option referred to above to not use in this case?
>     Option #1 perhaps?
> 
>     Thanks for your replies!
> 
>     Best regards,
>     Thomas Claesson
> 
> 
> 
> 
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> 
> 
> 
> Sincerely yours,
> S. Jalali.
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
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