Skip to Content.
Sympa Menu

forum - Re: Fwd: [abinit-forum] GGA pseudopotential

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: Fwd: [abinit-forum] GGA pseudopotential


Chronological Thread 
  • From: Matthieu Verstraete <mjv500@york.ac.uk>
  • To: forum@abinit.org
  • Subject: Re: Fwd: [abinit-forum] GGA pseudopotential
  • Date: Mon, 13 Nov 2006 14:38:32 +0000 (GMT)


Hello,

I would suspect that if the GGA one is bad the LDA one will be similar (though not always, the functionals can in some cases behave quite differently). Simply, the cutoff radii are the same in both cases.

In papers this practice of mixing xc is frowned upon. Very strange results, though. Why are you running it with sppol in the first place? (not to say the result is ok, of course). Is the lattice parameter ok in sppol=1? Any output snippets/abinit versions/other info to share with us? Nettiquette, people, nettiquette!

ciao

Matthieu

--
================================================================
Dr. Matthieu Verstraete mailto:mjv500@york.ac.uk
Dept. of Physics, University of York, tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14



Archive powered by MHonArc 2.6.16.

Top of Page