[CPMD-list] PP

[Axel Kohlmeyer]

On 7/21/06, GU ZHIHUI <zhihui.gu at chemail.tamu.edu> wrote:
>  Dear all,
>
> Thank you very much for your information!! It is very helpful!
>
> When I generate the Pseudopotential of Hydrogen by ATOMC, The
> Pseudo-wavefunction does not match the All-Electron wavefunction which is
> created by ATOMC too beyond the R cut-off( in the range of 0.3, 0.4 ...0.8).
> The following is the sample of input file.

actually, it does match pretty well. note that the all electron wavefunction
is _not_ normalized. but if you look at the ratio of the pseudo vs. the
all electron wfn, it is pretty obvious. see attached plot.

[...]

> By the way, what is the unit of R in wavefunction?

everything should be in hartree atomic units, thus r would be in bohr.

axel.
>
>
> Many thanks,
>
> Zhihui GU
>
>

-- 
=======================================================================
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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