The ABINIT Users Mailing List ( CLOSED )

[Marcel Mohr <marcel@physik.tu-berlin.de>]

Your negative frequencies are around 0.069 meV. What accuracy do you 
expect? Also you can check the list for negative frequencies.

Now you can check, how do the other values compare with your experimental 
ones?

________________________________________________________________________
Marcel Mohr                     Institut für Festkörperphysik, TU Berlin
marcel(at)physik.tu-berlin.de   Sekr. EW 5-4
TEL: +49-30-314 24442           Hardenbergstr. 36
FAX: +49-30-314 27705           10623 Berlin


On Mon, 27 Oct 2008, sara yazdani wrote:

> Dear Marcel,
>
> Yes, it is finished, but the phonon frequencies are negative. Also, if the 
> incomplete SCF cycle has made such problem, what should I do to correct the 
> SCF cycle?
>
> Thanks again for your kind attention to my case.
> Regards,
> Sara
>
> --- On Mon, 27/10/08, Marcel Mohr <marcel@physik.tu-berlin.de> wrote:
>
> > From: Marcel Mohr <marcel@physik.tu-berlin.de>
> > Subject: Re: [abinit-forum] FR Calculation warning deliveries
> > To: forum@abinit.org
> > Date: Monday, 27 October, 2008, 7:59 AM
> > in the last line of the log file I see:
> >
> >   Calculation completed.
> > .Delivered 15282 WARNINGs and     0 COMMENTs to log file.
> >
> > So the calculation has finished like it should.
> >
> > Best regards
> > Marcel
> > ________________________________________________________________________
> > Marcel Mohr                     Institut für Festkörperphysik, TU Berlin
> > marcel(at)physik.tu-berlin.de   Sekr. EW 5-4
> > TEL: +49-30-314 24442           Hardenbergstr. 36
> > FAX: +49-30-314 27705           10623 Berlin
> >
> >
> > On Mon, 20 Oct 2008, sara yazdani wrote:
> >
> > > Dear Sir,
> > >
> > > Thanks for your kind replies to my emails.
> > >
> > > I have enclosed an input file which is to calculate
> > the response function of the bulk system to homogeneous
> > electric field.
> > > I have also enclosed the log file which shows the
> > completed run, but it has already delivered something around
> > 15000 warnings, most of them occurring for a warning called
> > "cgwf3" which occurs for circulation around
> > optimum energy!!!
> > > I have tested the same input for AlAs, the same
> > warning occurred, but the number of it was only 15.
> > > Please let me know how to get rif of it, while as you
> > see it has had its affect on the result as well.
> > > Regards,
> > > Sara
> > >
> > > Send instant messages to your online friends
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