[CPMD-list] problem with geometry optimisation

[Emmanuel Baribefe Naziga]

Yes, I did look with VMD. I have attached the file.
Thanks

On 4/23/07, Ari P Seitsonen <ari.p.seitsonen at iki.fi> wrote:
>
> Dear Emmanuel,
>
>    Did you have a visual look on the geometry (GEOMETRY.xyz), does it look
> unphysical?
>
>    In case of doubt you can send it to us as well.
>
>      Greetings,
>
>         apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>    Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>    IMPMC, CNRS & Université Pierre et Marie Curie
>    Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820
>
> On Mon, 23 Apr 2007, Emmanuel Baribefe Naziga wrote:
>
> > Thanks Axel,
> >
> > I got the following output from CPMD
> >
> >                           <<<<< ASSUMED BONDS >>>>>
> >    9 <-->  1    9 <-->  2    9 <-->  3   10 <-->  4   10 <-->  5
> >   10 <-->  6   11 <-->  7   11 <-->  8   11 <-->  9   11 <--> 10
> >
> >                           <<<<< HYDROGEN BONDS >>>>>
> >    7 <-->  5    8 <-->  1   11 <-->  1   11 <-->  2   11 <-->  3
> >   11 <-->  4   11 <-->  5   11 <-->  6
> > TOTAL NUMBER OF MOLECULAR STRUCTURES:  2
> >                             <<<<< MOLECULES >>>>>
> > MOLECULE:  1 <>       1    2    3
> > MOLECULE:  2 <>       4    5    6    7    8    9   10   11
> >
> > and I made the neccesary changes with LMAX
> >
> > Emmanuel
> >
> >
> > On 4/20/07, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu> wrote:
> >> On Fri, 20 Apr 2007, Emmanuel Baribefe Naziga wrote:
> >>
> >> EBN> Thanks Apsi,
> >> EBN>
> >> EBN> I did like you suggested but the problem still persists .
> >>
> >> please tell us how you decided that there are two molecules.
> >>
> >> i just ran your input (with the changes ari mentioned, as
> >> they are needed) on a test machine and it looks ok to me.
> >> also the result is consistent with goedecker pseudopotentials
> >> (where the selection of local potential is encoded in the file).
> >>
> >> finally, version 3.12 is not a released version of CPMD,
> >> but the version number that is used for the current development
> >> tree. please run with an official version.
> >>
> >>
> >> greetings from sunny (finally!!) philadelphia,
> >>
> >>    axel.
> >>
> >> EBN>
> >> EBN> Emmanuel
> >> EBN>
> >>
> >> --
> >> =======================================================================
> >> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
> >>    Center for Molecular Modeling   --   University of Pennsylvania
> >> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> >> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> >> =======================================================================
> >> If you make something idiot-proof, the universe creates a better idiot.
> >>
> >>
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> > http://cpmd.org/mailman/listinfo/cpmd-list
> >
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