[CP2K-user] [CP2K:17182] DFT(M062X)-MD energy conservation problem

[Jürg Hutter]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Бранислав Миловановић <dr.branislavm 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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