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

[Ngoc Linh Nguyen]

Dear Paul,

> 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 do not know if you have fixed your problem in NEB calculation below,
but in my experience, that problem relates to reading from and saving to
output files in "outdir" of previous run. You can rerun as steps:

    - In "outdir", delete all the files and directories.

    - In the running directory, Don't delete the file .path, this is the
file stores running information for restart NEB.

    - In input file, put restart_mode = "restart"

   Submit job again, it should work normally.

-----------------------------------------------------
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA
        via Beirut 2-4, 34014 Trieste (Italy)
 email: nnlinh at sissa.it
 phone: +39 04 03787 319
 skype: ngoclinh84phys
-----------------------------------------------------



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