[CPMD-list] dipole calculation

[Ari P Seitsonen]

Dear Sergey,

  Did you specify 'RESTART WAVEFUNCTION' in your input? Could you
otherwise please send me your input?

    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)
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 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Thu, 9 Sep 2004, Sergei Lisenkov wrote:

> 
> Dear CPMD users and authors,
> 
> I want to calculate a dipole moment between two atoms i a molecule.
> There is an option:
> LOCAL DIPOLE
> 
> I use it as follows:
> LOCAL DIPOLE
> 1
> 0.0 0.0 0.0
> 6.0 6.0 6.0
> 
> But I always get
>  LOCAL DIPOLE MOMENT
>  X =   0.0000 -  11.3384 a.u.
>  Y =   0.0000 -  11.3384 a.u.
>  Z =   0.0000 -  11.3384 a.u.
>  CENTER OF CHARGE:   0.0000 /  0.0000 /  0.0000
>            X           Y           Z       TOTAL
>      0.00000     0.00000     0.00000     0.00000   atomic units
>      0.00000     0.00000     0.00000     0.00000   Debye
> 
> no matter what points (x,y,z) I select. My molecule is strongly polar.
> What does it mean that I always get zero local dipole moment?
> 
> Thank you very much for your help,
>  Best wishes,
>   Sergey
> 
> 
> 
> 
> >Rabbit, you pochemu ne pishesh? Vse horosho?
> >
> >U meny vse Ok,
> >
> >celuu, budesh zvonit v sunday?
> >
> >your Shid
> 
> 
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> 
> --- End of forwarded message --
> 
> 
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