The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

In the case you want to do general spin polarized calculations you
have to use only the diemac based preconditioner and a fine mixing
scheme. Unfortunately this methods will lead you to very great number
of scf cycles (note that iprcel is compatible with some basic spin
calculations)
Sooner or later someone is going to implement spin in some
preconditioners usable for your system.


On 12/5/06, Guofeng Wang <guofeng.wang@gmail.com> wrote:
> Hi, Anglade and others,
>
>   "iprcel" seems work well for my current case. However, I wonder what if I
> would like yo inlcude spin polarisation to the claculation. It says in the
> manual that "ipcel" could not be used together with spin polarisation. Any
> suggestions for that case. Thanks.
>
> GF
>
>
> On 11/22/06, Anglade Pierre-Matthieu <anglade@gmail.com> wrote:
> > Hi,
> >
> > just try "iprcel"
> > (an be sure to have convergency both in term of k-point and ecut.)
> >
> > regards
> >
> > PMA
> >
> >
> >
> > On 11/22/06, Guofeng Wang <guofeng.wang@gmail.com> wrote:
> > > Dear All,
> > >
> > >   I am trying to conduct an SCF calculation for Pt (111) surface.
> However, I have difficulty in getting convergence for my calculation. I have
> tried various "iscf" and "occopt" and failed. Would you please take a look
> and see if there are any problem in my input file? Any suggestions are
> welcome.  Attached is my input file.
> > >
> > >  In addition, I get a comment in the log file. It reads as
> > >
> > > "symanal : COMMENT -
> > >    The Bravais lattice determined only from the primitive
> > >   vectors, bravais(1)=  2, is more symmetric
> > >   than the real one, iholohedry=  1, obtained by taking into
> > >   account the atomic positions."
> > >
> > >   What does it mean?
> > >
> > >   Thanks.
> > >
> > > Best Regards,
> > > Dr. Guofeng Wang
> > >
> >
> >
> >
> > --
> > Pierre-Matthieu Anglade
> >


--
Pierre-Matthieu Anglade