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- From: <maurosgroi@yahoo.it>
- To: anglade@gmail.com, forum@abinit.org
- Subject: Re: Re: [abinit-forum] Martins2abinit code and spin-orbit coupling for lead
- Date: Wed, 2 Apr 2008 15:17:07 +0200
Dear Josef Zwanziger and Anglade Pierre-Matthieu,
Thanks a lot for the replies.
I'm using optcell=1, so rprim is not changed during the calculation. Moreover,
If I optimize acell by hand, I obtain the same unrealistic result.
On the other hand the problem is not evident using a non relativistic TM
psedopotential or an HGH pseudopotential (including S-O coupling) downloaded
by
the Abinit''s web site.
I will follow the Josef's suggestion inserting the 5d electrons in the valence
shell.
But, why the existing pseudopotentials (TM, HGH) for Pb don't take in account
the d shell?
Thanks a lot and best regards,
Mauro Sgroi.
- [abinit-forum] Martins2abinit code and spin-orbit coupling for lead, maurosgroi, 04/02/2008
- Re: [abinit-forum] Martins2abinit code and spin-orbit coupling for lead, Anglade Pierre-Matthieu, 04/02/2008
- Re: Re: [abinit-forum] Martins2abinit code and spin-orbit coupling for lead, maurosgroi, 04/02/2008
- Re: [abinit-forum] Martins2abinit code and spin-orbit coupling for lead, Josef Zwanziger, 04/02/2008
- Re: [abinit-forum] Martins2abinit code and spin-orbit coupling for lead, Anglade Pierre-Matthieu, 04/02/2008
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