[SIESTA-L] how to define the value of rc to generate pseudo potential

[Nidhi Sharma]

Hi,

As I am trying to generate pseudopotential for Sm.  Will any body please spare 
your valuable time to guide me that how to calculate the last line in the 
pseuopotential input file [rc(s)  rc(p)  rc(d)  rc(f)  rcore_flag  rcore]

eg.,  it is given in the atom user manual for silicon on page 5.

1.901.901.901.90  0.000.00
rc(s)rc(p)rc(d)rc(f)rcore_flagrcore

as I used the already generated pseudo potential from pseudo and bases but it 
shows the valence configuration of Sm as
6s( 2.00) rc: 3.11
6p( 0.00) rc: 4.10
5d( 0.00) rc: 3.11
5f( 0.00) rc: 3.11 
There is no discussion of 4f states even it is also apart of valence states.  
So I just want to generate my own pseudo potential.  So please help me that how 
I can define rc's for Sm.  Is we can choose this value randomly?

Regards,
Nidhi Sharma

   
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Re: [SIESTA-L] Van Der Waals

[lan haiping]

Thank you very much, dear Steven and Macros !

On Fri, Apr 4, 2008 at 6:48 PM, Marcos Verissimo Alves <
[EMAIL PROTECTED]> wrote:

> To add to this thread: there is an Europhysics Letters on the subject,
>
> J. C. Charlier, X. Gonze and J.-P. Michenaud, "Graphite interplanar
> bonding: electronic delocalization and van der Waals interaction",
> Eurphysics Letters 28 (6), 403-408 (1994)
>
> in which the physics of the bonding of graphite layers, as described by
> the LDA approximation, is analyzed in detail.
>
> Have a nice weekend,
>
> Marcos
>
>
>
> Vous avez écrit / You have written / Lei ha scritto / Você escreveu...
> Bailey, Steven
> > DFT does not calculate Van Der Waals. In the case of inter layer
> > graphite, using LDA for example, you might suggest that the weak pi
> > bonding between the layers given by DFT approximates the inter wall
> > interaction.
> >
> > Steve
> >
> >
> > Dr S Bailey
> > L & C Branch of the IoP Treasurer
> > Physics Department
> > Lancaster University
> > Lancaster, UK.
> > LA1 4YB
> > Tel. +44(0)1524592844
> >
>
>
> --
> Dr. Marcos Verissimo Alves
> Post-Doctoral Fellow
> Unité de Physico-Chimie et de Physique des Matériaux (PCPM)
> Université Catholique de Louvain
> 1 Place Croix du Sud, B-1348
> Louvain-la-Neuve
> Belgique
>
> --
>
> Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto.
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
[EMAIL PROTECTED], [EMAIL PROTECTED]