[CPMD-list] problem with geometry optimisation

[Ari P Seitsonen]

Dear Emmanuel,

   To me this looks okay... So it might just be that the default structural 
analysis in CPMD did not manage to "guess" correctly your molecular 
structure. Did you compare to geometries in literature?

     Greetings from Paris,

        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:

> 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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>