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Re: [abinit-forum] energy unit and fhi-pot


Chronological Thread 
  • 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




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