[CPMD-list] "ODIIS| Insufficient progress; reset!"

[Juerg Hutter]

Hi

PCG MINIMIZE
TIMESTEP
20

is usually the most stable optimizer.
See also earlyer mails where I outlined some
strategies to converge difficult systems.

regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Sat, 5 Apr 2003 cdy2000 at vip.sina.com wrote:

> Hello,all CPMDer!
>
> Thanks for Hutter's and HW Sheng's help.
>
> Pinilla Castellanos Carlos has asked a question about "ODIIS| Insufficient progress; reset!" being in output file, someone give him two suggestions: a. a higher cutoff; b. using the keyword ODIIS NO_RESET=50.
>
> I met the same question, but the two methods is no useful to me. I want to know why and how to solve the question in other methods.
>
> Thanks for any help.
>
> Best regards
>
> Sincerely               Cao Dayong
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