[CP2K-user] NEB wfn RESTART FILES

[sha...@gmail.com]

Commenting (i.e., not using) the "WFN_RESTART_FILE_NAME" keyword helped me 
to automatically restart (read) all the wavefunction files (for each 
replica).

On Saturday, September 5, 2020 at 9:02:29 PM UTC-7 sha... at gmail.com 
wrote:

> 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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