[CPMD-list] warring! No wavefunction velocities

[Ari P Seitsonen]

Dear Yixuan,

  The wave functions simply do not have any velocities in the first run, 
they start from zero and equilibrate quickly. So in the first job after 
the optimisation of wave functions (or OPTIMISE GEOMETRY) this warning in 
inevitable, in the continuation (RESTART ... VELOCITIES) jobs it should 
and will vanish.

    Morning 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 Mon, 15 Dec 2003, WANG, YIXUAN  wrote:

> Dear Colleagues,
> 
>   I found a warning in my MD job when I start a MD run after wave function optimization
>  with restart wavefuction.
> 
>    RV30| WARNING! NO WAVEFUNCTION VELOCITIES
> 
>   Even I include velocities in the restart line, the warning still appear.
>   Does somebody know how to include wavefunction velocities and its influence?
>   Thanks.
> 
>   Yixuan
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