cp2k

Dear Hengyuan, The smearing method that you are using is obviously not working properly, also in the

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

Dear Max, Both parameters are determined differently. CUTOFF_RADIUS needs to be less than half of the

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

Shouldn't you pass to each FORCE_EVAL its own coordinates file? See the test cp2k/tests/FE/

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

Hallo Shravni, No it is not standard to remove the metal. Most probably the tutorial you are

Dear CP2K users, ​I am a beginner with CP2K and am currently working on STM simulations. I've

Hi Johann, Thanks for the swift reply. Yes, using REFERENCE_FUNCTIONAL r2SCAN worked. Not sure whats

Hi CP2K users, I am attempting to move a system from LAMMPS to CP2K so that I can perform QM/MM

Dear André, If possible, please use English as not everybody speaks Portuguese although the question

Dear Prof. Stein Thank you for the valuable insight. The SCF has converged and my values look

Hi BASIS_MOLOPT_UZH POTENTIAL_UZH provide a DZVP/TZVP/TZV2P set covering most of the periodic table.