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

Liangliang HUANG lhuang4 at ncsu.edu
Mon Dec 28 18:55:26 CET 2009


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091228/fafc9222/attachment.htm 


More information about the Pw_forum mailing list