[Pw_forum] structure optimization with LDA+U

[Giuseppe Mattioli]

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                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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