[CPMD-list] problem with geometry optimisation

[Emmanuel Baribefe Naziga]

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.
>
>