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pseudopotential questions


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  • From: chemnitzer1982@freenet.de
  • To: forum@abinit.org
  • Subject: pseudopotential questions
  • Date: Thu, 24 Feb 2005 10:19:28 +0100

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


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