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[abinit-forum] AIM for spin polarised calculation using PAW


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  • From: Simon Pesant <simon.pesant@umontreal.ca>
  • To: forum@abinit.org
  • Subject: [abinit-forum] AIM for spin polarised calculation using PAW
  • Date: Tue, 6 Oct 2009 21:24:41 +0200 (CEST)

Dear all,

I am using AIM to compute atomic charges for a spin polarised PAW calculation
(nspden 2). I used the PAWDEN file with AIM. However, I obtained a total
number
of electrons that is lower than expected, i.e. it does not sum up to the
number
of valence electrons in the pseudopotentials. I also ran the same calculation
without spin polarisation (nspden 1) and I got a good total number of
electrons.

Finally, I made the same tests with the DEN file but this time the results for
nspden 1 and nspden 2 were identical.

I know that the DEN file stores the information for a spin polarised
calculation in two columns : the total density and the spin up density. Is it
the same for the PAWDEN file?

Sincerely,
Simon Pesant
Université de Montréal


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