[CP2K-user] NEB wfn RESTART FILES

[sha...@gmail.com]

Dear Carlo and other CP2K users/developers,

May I know whether you were able to solve this issue? I did not find an 
answer to this issue on the CP2K forum. Since I need to restart my jobs 
every day (due to the HPC queue) and due to a large number of replicas that 
I need for my project, restarting the BAND wavefunctions would be extremely 
helpful to me. 

I tried the following options to restart the wavefunctions (without any 
success)!

WFN_RESTART_FILE_NAME PROJECT-RESTART.wfn 
or
WFN_RESTART_FILE_NAME PROJECT-BAND-RESTART.wfn 
or
WFN_RESTART_FILE_NAME PROJECT-BAND*-RESTART.wfn 

where "PROJECT" is my project's name. 

Anyone of your help is highly appreciated.

Sincerely,
Sharma.
On Tuesday, October 11, 2016 at 1:32:42 AM UTC-7 c.pignedoli wrote:

> Dear all, sorry for bothering you,
> I have a problem with NEB, a problem that was fixed years ago
> and now seems to appear again (probably I didn't notice a change in the 
> input structure):
>
> In DFT NEB calculations it is FUNDAMENTAL that each replica is able to 
> read its own
> .wfn file e.g.  
>
>  PROJ-BANDXX-RESTART.wfn
>
> wit XX e.g. 01,02, .. ,16
>
>
> This was achieved with the following input lines:
>
>     &QS
>       METHOD GPW
>       EXTRAPOLATION USE_GUESS
>
>       
>     &SCF
>       SCF_GUESS RESTART
>
>     &GLOBAL     
>        PROJECT PROJ
>
>
> Now, DESPITE in my working dir
> I have all PROJ-BANDXX-RESTART.wfn files
>
> and ADDITIONALLY the file  PROJ-RESTART.wfn
>
> When i start the NEB calculation I waste a huge amount of time due to:
>
> *** WARNING in qs_initial_guess.F:277 :: User requested to restart the   
>  ***
>  *** wavefunction from the file named: ./PROJ-RESTART.wfn. This file does 
>  ***
>  *** not exist. Please check the existence of the file or change properly 
>  ***
>  *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues 
> ***
>  *** using ATOMIC GUESS.
>
> Can anybody help me with this?
>
>
> Kind regards
>
> Carlo Pignedoli
>
>
>
>
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