cp2k

Thanks for the question. The dipole matrix elements with k-point sampling are available under the

Dear CP2K community, I am trying to simulate Ag nanoparticle (38 Ag atoms cluster) surrounded by 84

Hi Everyone, Just wanted to share that I am running cp2k.psmp on windows within MATLAB. Just wnated

Good evening everyone, I am using the Kondov diabatization scheme implemented in CP2K for ENERGY

Dear Max, Please double-check whether the geometry and the multiplicity are correct. Apart from that

Hi Hengyuan, aug-cc-pVTZ is a large basis-set, and it is normal (or should be) slower than def-SVP

Hi, Sorry for the late response. I've done some testing and implemented what I could from the

Thank you for the answer. Kind regards, Riccardo Pezzetta Il giorno mercoledì 6 maggio 2026 alle 13:

Hi all I can confirm that also in my case (different system and different setup) I observe the same

The RES method for TDDFPT works currently for orbital energy windows. Planned are : Orbital selection

Dear all, I've been trying to run a CDFT calculation of a two-molecule system: Cu-based molecule

You need to check you bindings / number of processes. You request 52 processes. Does mpi use them? To

Hello, I am running an ONIOM-like xTB-DFT-MD simulation in CP2K. After a fairly long run, sometimes

why when i use the Mulliken in DFT+U method i get this in the SCF calculation SCF WAVEFUNCTION

Thank you. Frederick. On Monday, April 27, 2026 at 1:37:17 PM UTC+5:30 Frederick Stein wrote: Dear

Hi Your problem is related to your definition of the XC functional: &XC_FUNCTIONAL PBE

Hi You can follow here the chemical expectations concerning the oxidation state of iron and select

Good afternoon, I'll take this opportunity to ask for further details regarding a PDOS

Hi, I am running a WT-MetaD QM/MM calculation with CP2K (version 2024.3), and I encountered an issue

Hi, I am also facing the same issue. Can someone please tell me about the solution of this problem.

Hi, Thank you for pointing this out. You are correct that a clear energy jump occurs at step 5001

Dear Shuning, Are you still facing this issue? If yes, could you please share the complete input file

Sehr geehrter Dr. Hutter: Danke vielmal !! Mit freundlichen Grüßen, Victor On Tue, Apr 14, 2026 at 4:

Hi Lorenzo This problem has only been fixed recently. You can either use the MO_CUBES section with

Dear CP2K developers/users, I am running a NEB calculation in CP2K and I observe an unusual behavior

Ok, I'm gonna test your suggestions. Thanks a lot! Best, Lorenzo Lagasco Il giorno mer 8 apr 2026

Thank you. Riccardo Pezzetta Il giorno sabato 4 aprile 2026 alle 11:12:39 UTC+2 Frederick Stein ha

Dear CP2K community I am trying to do umbrella sampling using cp2k and i have patched it with plum.

Ok, thanks again for the helpful hints! Best regards Lorenzo Lagasco Il giorno lun 6 apr 2026 alle

Dear cp2k community, I already wrote a question to the google group last year about DOS of the cp2k