[Pw_forum] Restarting a NEB Calculation

[Giuseppe Mattioli]

Dear Vic
You should obtain a smooth restart pattern by adding both a flag in the neb.x 
input section,

BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode='restart',
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT

and a flag in the pw.x input section

BEGIN_ENGINE_INPUT
 &CONTROL
    restart_mode='restart',
 /
END_ENGINE_INPUT

HTH

Giuseppe



On Tuesday 19 July 2011 12:33:09 Vic Bermudez wrote:
> Hello,
>
> 	Can someone please tell me what is required to restart a NEB calculation
> that has timed out ?  What files from the initial run are needed for the
> restart ?  Are there any file naming conventions that must be followed ?
> What modifications (other than restart_mode='restart') are needed in the
> input file ?
> 	One final question ... does it make any difference whether I restart using
> the latest .path file from the previous run or manually, using the latest
> atom positions in the .crd file ?
>
> 	Thanks,
> 	Vic Bermudez
>
> Victor M. Bermudez
> Code 6876
> U.S. Naval Research Laboratory
> 4555 Overlook Ave., S.W.
> Washington, DC 20375-5347
>
> Phone: 202-767-6728
> FAX: 202-767-1165
> E-mail: victor.bermudez at nrl.navy.mil
>
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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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