[Pw_forum] Relaxation with LDA+U+J

[Matteo Cococcioni]

Dear Nuttachai,

could you please post the entire input you used for this calculation?

from the error message you are getting it seems that you are asking
for something not yet implemented. However it is difficult to guess
what that is without seeing your input.

Matteo



On Fri, Nov 9, 2012 at 8:24 PM, nuttachai jutong
<nuttachai.jutong at gmail.com> wrote:
> Dear all,
>  I have tried to calculate a gemoetry relaxation with LDA+U+J, however
> I got the error
> ' Error in routine force_hub (1):
>       forces in full LDA+U scheme are not yet implemented'
>
> I performed calculation the electronics band structure with LDA+U+J, by QE 5.0.
> 'lda_plus_u = .TRUE.,  lda_plus_u_kind= 1,'
>
> Everything go very well, however I got error when I try to calculate
> the gemoetry relaxation by
>
> 'calculation  = "vc-relax'.
>
> and I set
>
> &IONS
>  ion_dynamics="bfgs"
> /
> &CELL
> cell_dynamics = 'damp-w',
> press = 0.0 ,
> /
>
>  Dose someone please suggest me How do I solve this problem ?
> Is it a bug ? or I have to set some flag ?
>
> Best regard,
>  Nuttachai
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246