[Q-e-developers] BUG report for neb.x

[Paolo Giannozzi]

Below a note in Doc/release-notes. Does this solve your problem?

Paolo

Known problems in 6.2.1 version:
[...]
  * NEB with one k-point per pool requires "wf_collect=.false.", because
    update_neb is not updated for the new format

On Tue, Feb 20, 2018 at 11:07 AM, Maxim Skripnik <
maxim.skripnik at uni-konstanz.de> wrote:

> Dear developers,
>
> it seems that with qe 6.2 there is a new bug in neb.x.
> The calculation crashes after the first NEB iteration, because neb.wfc*
> cannot be found.
>
> The wave function files do exist in outdir/prefix_*, but they are empty.
> However, there is also a single file called wfc1.dat in each
> outdir/prefix_*/neb.save (see file_list.txt). This is not the case with QE
> 6.1.
>
> I've attached the input and output files. I can reproduce this on two
> different clusters with intel and gnu compilers. This error doesn't occur
> with QE 6.1.
>
> If there is a quick fix I'd be glad to hear from you.
>
> Best regards
> Maxim Skripnik
> University of Konstanz
> AG Pauly
>
> _______________________________________________
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers
>
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20180222/7ea77fa5/attachment.html>