forum@abinit.org
Subject: The ABINIT Users Mailing List ( CLOSED )
List archive
- From: Chol-Jun Yu <yucj@ghi.rwth-aachen.de>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] energy unit and fhi-pot
- Date: Wed, 29 Nov 2006 08:26:49 +0100
- Organization: CME, RWTH Aachen
Dear Stephan,
I am going to explain, only conerning your second question.
1) 4 blocks mean that the angular momentum parts of the ionic
pseudopotentials, which are generated from the screened pseudopotentials
through the descreened process, are 4, that is, s, p, d, f .
2) In each block, second column is for radial mesh points, third column is
for
l-dependent descreened ionic pseudopotential, and fourth colmn is for the
corresponding the pseudo wavefunctions which is used in constructing the
KB-type pseudopotentials.
3) If you want to consider the partial core-correction for core charge
density
in the descreened process ( this correction is valued mainly for heavy
atoms), the fifth block for the partial core charge density will be added.
Best regards,
Yu, Chol-Jun
- energy unit and fhi-pot, Stephan Kremers, 11/28/2006
- Re: [abinit-forum] energy unit and fhi-pot, Chol-Jun Yu, 11/29/2006
- Re: [abinit-forum] energy unit and fhi-pot, abhishek Singh, 11/30/2006
- Re: [abinit-forum] energy unit and fhi-pot, Chol-Jun Yu, 11/30/2006
- Re: [abinit-forum] energy unit and fhi-pot, abhishek Singh, 11/30/2006
- Re: [abinit-forum] energy unit and fhi-pot, Chol-Jun Yu, 11/29/2006
Archive powered by MHonArc 2.6.16.