cp2k

You can consider using an alternative preconditioner, such as FULL_ALL, and see how it goes. 在2026年4月

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

Good day. I wish to bring under attention of the developers (of this approach https://manual.cp2k.org

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.

Hi the only way to do this is through an ONIOM like scheme using multiple FORCE_EVALs. You can define

Good evening, I am attempting to compile CP2K 2026.1 on an HPC cluster. While I am familiar with

Dear CP2K developers/users, "test.sh" is the PLUMED input file. When I add the "

I figured out that I need to set ADDED_MOS. Then I'm curious about how the standard

Dear all, When I use cp2k 2025.2 version to add the following SOC module, it appear I must add

Dear all, We are pleased to announce the conference “Quickstep to the Future: Celebrating 25 Years of

Hello, How did you install dependencies? Via Spack, CMake or the Toolchain? (The Toolchain is on its

Dear CP2K developers/users, I am running an MD simulation for Ce cluster and I see the SCF converges

Hi Marcella, Thank you very much for your helpful reply. Your explanation was very insightful and

Thank you for your reply. 在2026年2月28日星期六 UTC+8 03:40:12<Shiyang Wang (W0728)> 写道： Based on my

Thank you for kind reply. I have removed the PRINT_LEVEL HIGH and indeed the XAS calculation can

Hello Somayeh Ahmadkhani If the MM part does not have charges, there is no electrostatics between QM

Hello, I have attached the input and cif file in the above mail. Is there any other additional

Dear CP2K community, I would like to calculate the Vertical Ionization Potential (VIE) of several