[CPMD-list] Tool for CPMD-input creation

[Ari P Seitsonen]

Dear Holger,

  Do you have 'QUENCH BO' in your input? Could you otherwise send your 
input and output file, that would help in tracing your problem.

    Greetings,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
 Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Thu, 29 Apr 2004, Holger Hesske wrote:

> Dear all,
> 
> I investigate in proton-transfer reactions with CPMD. So far so well. But if
> I restart a MD calculation the EKINC is always set to zero (or to the
> TEMPCONTROL value given in the Input) and there is no smooth trajectory.
> Especially the first derivation of the proton coordinates shows discontinous
> behaviour.
> I try RESTART with allmost all options (GEOFILE / VELOCITIES / WAVEFUNCTION
> / ACCUMULATORS / ALL) but still the same result. Am`I missing something? 
> Any help or suggestions are welcome and would be gratefully accepted.
> 
> Thanks in advance 
> Holger
> 
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