[CP2K-user] [CP2K:10972] SCF convergence in md slowing down

[Daniele Fontanari]

Thanks, on other simulations total charge density was way lower, I didn't 
notice that here

Cheers

Daniele

Il giorno giovedì 22 novembre 2018 10:04:02 UTC+1, Matthias Krack ha 
scritto:
>
> Dear Daniele
>
>  
>
> There seems to be some fundamental problems with your setup in spite of 
> the convergence, since the electron count (total charge density) shows only 
> an accuracy of 0.08 already in the first step. One issue could be the 
> missing CUTOFF keyword which causes the use of the default value. The 
> default cutoff of 280Ry is most likely insufficient and there are possibly 
> more issues.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From:* cp... at googlegroups.com <javascript:> <cp... at googlegroups.com 
> <javascript:>> *On Behalf Of *Daniele Fontanari
> *Sent:* Mittwoch, 21. November 2018 17:40
> *To:* cp2k <cp... at googlegroups.com <javascript:>>
> *Subject:* [CP2K:10972] SCF convergence in md slowing down
>
>  
>
> Hello, I notice an issue when I perform an MD run on a large system.
>
>  
>
> I have that the first steps are fast but they get slower and slower (from 
> the timing in the .ener file), in the output I notice that the SCF run take 
> more and more steps to converge.
>
> If I stop my calculation and restart it from the restart input file the 
> times go down again.
>
>  
>
> I added an extract from my ener file:
>
>  
>
> md calculation starts at step 2036 (restart from an existing WFN file), 
> first step take a little more than the subsequents ones. Until 2332 we see 
> the time increase, then I stop and restart CP2K and times go down again
>
>  
>
> if I grep "SCF run" from the output you have the results in grep_out, and 
> the whole output in raw_out. in md.inp and step.xyz the necessary files 
> for running the md simulation (minus the WFN file) (If you prefer I can 
> attach the restart file, but it is less readable)
>
>  
>
> Does anyone see something wrong in my input file or know the issue?
>
>  
>
> Cheers
>
>  
>
> Daniele
>
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