The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@yk.rim.or.jp>]

Guten tag,

A piece of advice with just LOUD VOICE 
(not such a wrath. ;-) Don't worry, be happy):

As often said before on this ML,
Please read relevant references (e.g. about pseudopotentials,
the concept of "norm-conserving", "Kleinman-Bylander" technique, 
"ghost states" and how to avoid them ... and so on...)
before starting your own calculations with ABINIT...

From the FAQ:
"I am new to Density Functional Theory/Pseudopotential+Planewave: What should 
I know ?" 
http://www.abinit.org/about/?text=../Infos/FAQ#newbie_DFT

The pdf on FHI98PP is available on the FHI98PP site:
http://www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP/index.html
(linked from http://www.fhi-berlin.mpg.de/th/fhi98md/ )
You might want to read, by paying your attentions to the above keywords.
Everything you wanted to know can be found there.

Now, Help yourself... and Good luck,
Masayoshi

On Thu, 24 Feb 2005 10:19:28 +0100
chemnitzer1982@freenet.de wrote:

> Hello!
> 
> I have some questions regarding the Troullier-Martins pseudo potential
> files and the data countained therein.
> I am working on a program to visualize the potentials.
> 
> 1.
> Does l=0 mean s
> l=1   p
> l=2   d?
> 
> (l=angular momentum)
> 
> 
> 2.
> How are the the projections meant to be used, is there a 
> descrtiption on what they reflect exactly?
> 
> 3.
> How should I scale the radius? I think that the last values
> should be about 2nm, but they are some 10^xx big.
> And I think the radius starts off at the atom core radius?
> Where do I get the atom core radius of a certain atom (say
> Si for example)?
> 
> Regards,
>   Hans-Henning Klos