[Pw_forum] About NEB restart

[Tone Kokalj]

On Wed, 2007-12-19 at 20:30 +0800, oulihui666 wrote:
> Dear pwscf users,
>     Recently, I encounter a problem about neb, I intend to calculate
> the neb about adsorption, unfortunately, power cut, so I want to
> restart the calculation following interrupted task by using 'restart',
> but when I restart the calculation, error information is displayed.  
> ...
>      inter-image distance =  0.496 bohr
>      ------------------------------ iteration  10
> ----------------------
>      tcpu =  24626.4    self-consistency for image   1
>      tcpu =  29307.7    self-consistency for image   2
>      tcpu =  33298.7    self-consistency for image   3
>      tcpu =  37845.1    self-consistency for image   4
>      tcpu =  42086.4    self-consistency for image   5
>      tcpu =  45619.3    self-consistency for image   6
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%
>      from cdiaghg : error #       238
>      info =/= 0
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%
>      stopping ...
> p0_3953  p4_error: : 0

The calculation crashed in image 6; clean the outdir/prefix_6 directory, and restart the calculation.

In your particular case that would be: rm -rf /home/olh/tmp/O2-pt111-neb_6/*

Regards, Tone Kokalj
-- 
J. Stefan Institute, Ljubljana, Slovenia