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Re: PAW psp and oscillating SCF


Chronological Thread 
  • From: Matthieu Verstraete <mjv500@york.ac.uk>
  • To: forum@abinit.org
  • Subject: Re: PAW psp and oscillating SCF
  • Date: Wed, 5 Sep 2007 18:25:15 +0100 (BST)


More info!

The problem appears to be linked to large values of the RHOIJ, and in principle of the projectors. I have plotted out the TPROJECTOR parts of the paw datafiles, and they look quite similar in Ag and Pd. Maximum value ~ 200. Does anything else enter in the RHOIJ which could be mis-represented?

Matthieu

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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



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