[CP2K-user] NEB wfn RESTART FILES

lili wang lili... at gmail.com
Tue Sep 8 01:31:43 UTC 2020


Dear all, sorry for bothering you,
I have a problem with NEB output. How can i identify the calculation 
success?this is my output files,please help me.  
your sincerely[image: ener.png][image: out.png]

在2020年9月8日星期二 UTC+8 上午9:05:20<sha... at gmail.com> 写道:

> 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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