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Re: Re: [abinit-forum] Martins2abinit code and spin-orbit coupling for lead


Chronological Thread 
  • 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.



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