The ABINIT Users Mailing List ( CLOSED )

["Claudio Attaccalite" <claudio.attaccalite@gmail.com>]

Hi

first of all you don' bother me, don't warry :-)

I tried to set bdberry but I obtain the same error, but with you
second suggestion it works!!

But I have now a question:
I did sfc calculation with the electric field than I used the density
to obtain the WF and the eigenvalues and different k-points
also for the conduction bands, but without electric field,
it is correct? Or I should put the electric field also in the non-selfconsistent
calculation? And in this case also berryopt=4 with the same problems?

Thanks in advance
Claudio

On 7/29/06, Anglade Pierre-Matthieu <anglade@gmail.com> wrote:

I suppose that those  are not clever ideas yet (PS: I won't bother you
anymore after this one)...
1) have you set bdberry to the number of valence band ? With some luck
the message in initberry is not prefectly accurate and your
calculation will keeps on going ?
2) What would happen if you perform your self consistent calculation
with few bands and then add the empty one for the not self consistent
scanning of the k-points (after removal of  any ref. to berry) ? Since
the potential and the density are not suppose to change there, I guess
that it may possibly give some results ?

On 7/29/06, Claudio Attaccalite <claudio.attaccalite@gmail.com> wrote:
> Yes unfortunately how is written in the abinit input variable list
>
> "In case berryopt=4, a finite electric field calculation is performed."
>
>
>
> On 7/29/06, Anglade Pierre-Matthieu <anglade@gmail.com > wrote:
> > And I suppose that your system can't be handled without doing a berry
> > phase calculation ? right ?
> >
> >
> > --
> > Pierre-Matthieu Anglade
> >
>
>
>
> --
> ==========================================================
> Claudio Attaccalite
>
> Institute for Electronics, Microelectronics, and Nanotechnology
> Dept. ISEN
> B.P. 60069
> 59652 Villeneuve d'Ascq Cedex France
> Skype: claudioattaccalite
> web site: www.attaccalite.altervista.org
> ===========================================================
>
> Freely download scientific books from: www.freescience.info
>


--
Pierre-Matthieu Anglade

-- 
==========================================================
Claudio Attaccalite

Institute for Electronics, Microelectronics, and Nanotechnology
Dept. ISEN
B.P. 60069
59652 Villeneuve d'Ascq Cedex France
Skype: claudioattaccalite
web site: www.attaccalite.altervista.org
===========================================================

Freely download scientific books from: 
www.freescience.info