[Pw_forum] structure optimization with LDA+U

[Gabriele Sclauzero]

Just a warning on top of this: if you're using UPF v2.x.x pseudopotentials and applying 
the U to atomic species with a single-character name (like "O" for instance), those 
subroutines may not recognize the species (even after it has been inserted). If so, either 
use UPF v1 or update to the latest CVS, where it should have been fixed.

GS

Giuseppe Mattioli wrote:
> You must edit by hand the following files:
> 
> YOUR_QE/PW/set_hubbard_l.f90
> 
> YOUR_QE/PW/tabd.f90
> 
> adding the lacking atoms and specifying the shell occupancies.
> 
> Make some tests...!
> 
> Yours
> 
> Giuseppe
> 
> On Thursday 14 May 2009 10:38:36 Jun Dai wrote:
> 
>  > Dear QE users,
> 
>  > I tried to do a vc-relax optimization within LDA+U, but there's an error
> 
>  > saying "pseudopotential not yet inserted", so is it possible to do
> 
>  > optimizations with lda+u in QE, if yes, how? Thanks.
> 
>  >
> 
>  >
> 
>  >
> 
>  >
> 
>  > ------------------------------
> 
>  > Best regards,
> 
>  > Jun Dai
> 
>  >
> 
>  > =============================================================
> 
>  > J. Dai
> 
>  > Ph.D. Candidate,
> 
>  > Hefei National Laboratory For Physical Sciences at the Microscale,
> 
>  > University of Science and Technology of China,
> 
>  > Hefei, Anhui, 230026,
> 
>  > People's Republic of China
> 
>  > Tel.: 86-551-3606428
> 
>  > Fax.: 86-551-3602969
> 
>  > E-mail: jdai3 at mail.ustc.edu.cn
> 
>  > =============================================================
> 
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> Giuseppe Mattioli
> 
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