[CP2K-user] [CP2K:17188] DFT(M062X)-MD energy conservation problem

[Бранислав Миловановић]

Dear all,

Thanks for the advices.

As Matthias suggested removing:
#    COMVEL_TOL 0
 #   ANGVEL_TOL 0  

did the trick and no there is no Cons Qty shift anymore.

I will try what Juerg suggested considering cutoff and xc_grid as well.

Thanks once again!

Kind regards,
Branislav

On Thursday, June 16, 2022 at 10:50:30 AM UTC+2 jgh wrote:

> Hi
>
> some additional changes to consider:
>
> Cutoff: GAPW can be used with smaller cutoff, but you still should 
> increase REL_CUTOFF
>
> XC_GRID: Again GAPW is easier to handle and you don't need the smoothing
>
> Both of these changes should make the calculation more stable.
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Бранислав Миловановић <dr.bra... at gmail.com>
> Sent: Wednesday, June 15, 2022 8:19 PM
> To: cp2k
> Subject: [CP2K:17176] DFT(M062X)-MD energy conservation problem
>
> Dear cp2k users/developers,
>
> I want to perform NVT dynamics of the compound from the picture in the 
> attachment.
>
> However, when I try to run M062X DFT-MD calculation under present setup 
> (input files in the attachment) I get a constant shift of the Cons Qty 
> during my run for NVT runs (graph from my last attempt is in the attachment 
> - last 2ps).
>
> I've tested the DFT (M062X) part of the input file with the different 
> geometry optimization protocols to match Gaussian09 results. I found 
> excelent aggrement between the geometries so I think that M062X setup 
> should not be a problem.
> Could CSVR thermostat be a problem? Or something else in the MD section?
>
> Also, I used this kind of input file earlier and encountered no problems.
> Now I'm using cp2k 9.1 version.
>
> Can anybody help me with this?
>
> Best,
> Branislav
>
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