[CP2K-user] [CP2K:22401] Re: First time using CP2K

[Frederick Stein]

Dear Himani,
>From my perspective, the file looks correct. Some ideas on the setup are 
given in the 
manual: https://manual.cp2k.org/trunk/methods/optimization/geometry_and_cell_opt.html 
. The manual also contains a variety of more hints on how to run CP2K. You 
should make sure that the forces are converged with respect to all relevant 
parameters (EPS_DEFAULT, CUTOFF, EPS_SCF). From your paths, I suppose, you 
are using the rather old version CP2K version 6.1. Is there a specific 
reason for it? The latest versions have better performance and a variety of 
modern features.
Best,
Frederick

Himani Joshi schrieb am Dienstag, 18. August 2026 um 15:55:06 UTC+2:

> Could you please confirm is this file correct if not please highlight the 
> key points where concepts are wrong and needed improvement.
>
>
>

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