[Pw_forum] NEB convergence problem, how to clean up extrapolation files?

[vega lew]

Dear paul,

Is  your system metallic or nonmetallic? I think your convergence problem is
same as the the one of ordinary electronic structrue calculations.
please check the PW.out in ./tmp folder to see more detail of your scf
calculations for that image. you may change some parameters like k-points,
occupations, smearing, nband, nspin etc. to overcome the convergence
problem.

hope helps

by the way, please add your affiliation at the end of your mail.

vega

On Tue, Dec 29, 2009 at 1:55 AM, Liangliang HUANG <lhuang4 at ncsu.edu> wrote:

> Hi,
>
> One of my neb calculations failed with the warning message in the out file,
> saying:
> "WARNING: scf convergence NOT achieved on image 5
> cleaning-up extrapolation files"
>
> I assume that I shall delete some files from the outdir folder where all
> intermediate files are stored. But what files I shall delete in order to
> restart the neb calculation?
>
> The image number in that calculation is 7, so in the outdir folder I have
> subfolders named top_1, top_2, top_3, top_4, top_5, top_6, top_7, and also
> some other files, namely, top.broyden, top.path0, top.path1, top.path2,
> top.path3. Here 'top' is the prefix I set in the input control file.
>
> Thanks a lot in advance.
>
> Paul
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
==================================================================================
Vega Lew ( weijia liu)
Graduate student
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
******************************************************************************************************************
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
******************************************************************************************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091230/e7a553c8/attachment.html>