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Re: [abinit-forum] Why my SCF calculation does not converge?


Chronological Thread 
  • From: Matthieu Verstraete <mjv500@york.ac.uk>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Why my SCF calculation does not converge?
  • Date: Mon, 23 Oct 2006 12:42:17 +0100 (BST)


GGA can be more sensitive to vaccuum (certain terms can diverge when n ->0 though this should be treated properly in abinit kudos for Xavier), need higher ecut or other convergence parameters. Try other iscf values, nline variables, or just be happy with 10-10 which is not bad for tolvrs.

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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