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

Thank you very much for the answers 
I will check carefully what I want calculate and what I obtain from DFT

Regards
Claudio

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

I'm really not someone who can answer.
I've never had a look deep inside the berry routines.
The a priori answer is Yes because:
1) since you keep the potential you keep the influence of the electric
field of the first run. Indeed it should just act like a complement to
the external potential
2) since the conduction bands must be empty you shouldn't have change
anything physic in the system by adding them.
Then the true answer is: let's wait for the comments of a specialist
wandering around the forum during holidays time :-)
regards
PMA

On 7/29/06, Claudio Attaccalite <claudio.attaccalite@gmail.com> wrote:
> 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
>


--
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