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Re: About the magnetisation of each atom

From: marc.torrent@cea.fr
To: forum@abinit.org
Subject: Re: About the magnetisation of each atom
Date: Mon, 20 Mar 2006 22:23:38 +0100

Theoretically you must integrate the projected up and down DOS around atoms
(using prtdos=3).
But this feature is not totally implemented in PAW (this is to be done by
some volunteer !); using prtdos=3 you just can project the "pseudo" density
(wich is not norm conserving); you cannot get the total charge...

Marc Torrent
CEA- Bruyeres-le-Chatel

About the magnetisation of each atom, taokun76, 03/20/2006
- <Possible follow-up(s)>
- Re: About the magnetisation of each atom, marc . torrent, 03/20/2006