[CPMD-list] problem with geometry optimisation

[Ari P Seitsonen]

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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