[CPMD-list] question about charge and cell dimension

[Ari P Seitsonen]

Dear Sanjeev,

On Mon, 2 May 2005, sanjeev narooka wrote:

> hi All cpmd user,
>
> i have some questions
>
> in cpmd input should we define the charge on each and
> every atoms as it was in system specification part of
> moldy reference input(see Axel web page)

No, this information is not necessary in the calculation. The valence
charge is read from the pseudo potential file, and all the rest - the
electron-electron, electron-ion, (ion-ion = nucleus-nucleus) interactions
are defined in the density functional calculation.

> and one more, when we define cell dimension in
> cpmd-input file something like as
>
> CELL
>  8.00 1.0 1.0  0.0  0.0  0.0
>
> then its output shows the cell dimension which is same
> as
>
> CELL DIMENSION:  15.1178  1.0000  1.0000  0.0000
> 0.0000  0.0000
>
> why it does not show the same cell dimension as it was
> defined in input file

CPMD works internally in atomic units, thus the output is in Bohr atomic
units (the conversion factor is given in the manual, 1 Bohr = 0.529...
Angstrom). This is true for almost all the output unless explicitly
mentioned (dipoles are given in Debye as well, TRAJEC.xyz and GEOMETRY.xyz
are in Angstrom, ...).

     Greetings from warm Paris!,

        apsi

> thanks
> sanjeev
>
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-- 
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   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   CNRS & IMPMC, Université Pierre et Marie Curie
       4 place Jussieu, case 115 / F-75252 Paris
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820