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[Willy Offermans <Willy@offermans.rompen.nl>]

Dear Marc and abinit friends,

So let me summarize:
XC energy in spin-polarized calc. AND PAW pseudopotentials AND 
abinit < 5.5.x will fail.
XC energy in non-spin-polarized calc. AND PAW pseudopotentials AND
abinit > 5.2.x will work.

I will ask our sysadmins to compile 5.5.4 on the university computer
cluster. Otherwise I will try myself. But for the time being and with
non-spin-polarized calc. I can use the installed version on the
university computer cluster.

On Wed, Aug 06, 2008 at 11:31:13PM +0200, Marc.TORRENT@CEA.FR wrote:
> Dear Willy,
> The bug you mention only occurs if you use PAW pseudopotentials; no problem 
> with norm-conserving pseudopotentials.
> You're right !: it has been corrected in the 5.5.x version (still in 
> develppement but no so far from a production version)...
> 
> Marc Torrent
> 
>  
> 
> 
> -------- Message d'origine--------
> De: Willy Offermans [mailto:Willy@offermans.rompen.nl]
> Date: mer. 06/08/2008 15:34
> À: forum@abinit.org
> Objet : [abinit-forum] Abinit 5.4.4 vs. 5.5.4
>  
> Dear abinit friends,
> 
> Did I understand correctly that a severe bug in the calculation of 
> the XC energy of spin-polarized GGA calculations was fixed 
> somewhere in the abinit development? I cannot find it to be mentioned
> in the release notes, but maybe I'm not looking carefully enough.
> 
> I need to perform some spin-polarized GGA calculations on our
> university computer cluster. The latest abinit version available is
> abinit/5.4.4(default)
> 
> Does this version still suffer from the mentioned bug?
> 
> -- 
> Met vriendelijke groeten,
> With kind regards,
> Mit freundlichen Gruessen,
> De jrus wah,
> 
> Willy
> 
> *************************************
> Dr. W.K. Offermans
> CAT Postdoctoral Fellow
> CAT Catalytic Center
> Institut für Technische und Makromolekulare Chemie
> RWTH Aachen
> Worringerweg 1, Raum 38C-150
> D-52074 Aachen, Germany
> Phone:  +49 241 80 28592
> Home:   +31 45 544 49 44
> Mobile: +31 653 27 16 23
> e-mail: Willy@Offermans.Rompen.nl
> e-mail: Willy.Offermans@CatalyticCenter.RWTH-Aachen.de
> 
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-- 
Met vriendelijke groeten,
With kind regards,
Mit freundlichen Gruessen,
De jrus wah,

Willy

*************************************
Dr. W.K. Offermans
CAT Postdoctoral Fellow
CAT Catalytic Center
Institut für Technische und Makromolekulare Chemie
RWTH Aachen
Worringerweg 1, Raum 38C-150
D-52074 Aachen, Germany
Phone:  +49 241 80 28592
Home:   +31 45 544 49 44
Mobile: +31 653 27 16 23
e-mail: Willy@Offermans.Rompen.nl
e-mail: Willy.Offermans@CatalyticCenter.RWTH-Aachen.de

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