First time using CP2K

[Himani Joshi]

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

[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