[Pw_forum] bug in mm_dispersion.f90

[Javier Fuhr]

On Tue, Sep 29, 2009 at 2:14 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
>
> I think you are (almost) right. "image" parallelization, useful
> for NEB calculations, implies different atomic positions on
> different groups of processors. So the correct communicator
> is "intra_image_comm", containing nproc_image processors.
> Attached the (hopefully) correct Modules/mm_dispersion.f90.
> Thank you for reporting this bug and its (quasi-)fix
>
> Paolo
>
>
Thank you Paolo for the correct fix.

An additional doubt: although I am not using the value given by
"Harris-Foulkes estimate", when converged,  shouldn't it be the same than
"total energy"? Looking at PW/electrons.f90, it seems to me that lines
473-475 (at least line 475 for the dispersion energy) should have the
equivalent for hwf_energy.

Regards,
Javier

-- 
Dr. Javier Daniel Fuhr
Grupo Física de Superficies
División Colisiones Atómicas
Centro Atómico Bariloche
TE : ++54 2944 44 5100  Int. 5524
FAX: ++54 2944 44 5299
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090929/03572284/attachment.html>