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Re: Re: [abinit-forum] Why my SCF calculation converges so slow?


Chronological Thread 
  • From: zhangting <zhangting@pku.edu.cn>
  • To: "forum@abinit.org" <forum@abinit.org>
  • Subject: Re: Re: [abinit-forum] Why my SCF calculation converges so slow?
  • Date: Thu, 08 Jun 2006 13:30:55 +0800

Matthieu Verstraete,您好!

Thank you very much!

======= 2006-06-06 10:17:00 您在来信中写道:=======

>tolvrs=1E-18 is abominably low. In any real life case where there is
>vaccuum you can never hope to get the potential that precise. 1E-17 is
>already very good. For solid state systems (bulk) you can hope to get down
>to tolvrs=1E-18 but in most cases it's overkill.
>
>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
>.

= = = = = = = = = = = = = = = = = = = =


        致
礼!


        zhangting
        zhangting@pku.edu.cn
          2006-06-08








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