getpawden and irdpawden

Total energy, geometry optimization, DFT+U, spin....

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jpcroc
Posts: 3
Joined: Wed May 18, 2011 2:50 pm

getpawden and irdpawden

Post by jpcroc » Tue Jun 28, 2011 10:30 am

Hello everyone,

In the release notes of the version 6.8 two new variables appear : irdpawden and getpawden.
" D.3 New input variables getpawden and irdpawden have been introduced.
No documentation and no tests provided though ..."

What is the use of these variables ?
Are they useful for ground state calculations ?
Should they be used with or instead getden and irdden ?

I am basically asking for the missing documentation... Sorry about that.
Some will be happy to see that at least one person has read the release notes down to the end (I certainly do not pretend to do it everytime).

Thanks in advance

Jean-Paul

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: getpawden and irdpawden

Post by jzwanzig » Mon Jul 04, 2011 12:46 pm

Probably they are related to reading the density including on-site terms but not including the compensation charge nhat (see the documentation for prtden, where the various kinds of density outputs are discussed).
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

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