Dear CP2K developers and users, I'm running into an issue with MOLECULAR_MOMENTS after Wannier

It seems you are building with slurm or another queuing system. This system checks the memory usage

Dear Dayu, Am 30.07.2026 um 04:37 schrieb 'Dayu Zhu' via cp2k <cp...@googlegroups.com>:

his is not a normal SCF convergence failure. The calculation aborts before the first SCF iteration

Dear Riccardo, You are using smearing. Can you turn it off? Are all orbitals fully occupied? How does

Dear Edwin, You may - switch from RUN_TYPE MD to RUN_TYPE ENERGY_FORCE (or even ENERGY) to ensure

Dear Johann, Thank you for your reply. Previously, I used the gamma point, and the calculations

Dear Fabian, thank you for your help Cheers, Marco Il giorno mercoledì 29 luglio 2026 alle 17:38:44

Which version due you use? $ cp2k.psmp --version CP2K version 2026.2 (Development Version) Source

Hello CP2K community, I am calculating the bulk AlN band gap using CP2K 2024.1 with HSE, ADMM, a 72-

If you don't need GFN2-xTB tblite can be deactivated. Otherwise you could try to install it

Okay! I am looking at them. Thank you! Asif On Monday, 20 July 2026 at 07:55:48 UTC-4 Johann

Kind regards, Jonathan

Dear Mauro, You need the current release 2026.2. There, you will also find example input files (https

Dear Samira, The latest releases provide consistent pseudopotentials and basis sets for the whole

Dear CP2K users, we are pleased to announce the release of the CP2K version 2026.2. The CP2K source

Dear Richard, In principal yes. But they will not show high performance regarding double-precision

Hello, is there any plan to hold another Cp2k-Gromacs autumn/summer school in 2027? Sadly I could not

Dear Andreas, Unfortunately, the computation of PDOS is not available at the moment with SOC; the

Still strange. What I would try is to take one of the regtests using GTH_POTENTIALS, copy it to your

Hi AFAIK there is currently no possibility to run MACE models from CP2K, but I think the

Dear all, I am a beginner with CP2K. Recently, I have been trying to calculate the adsorption/binding

Hello, I'm just wanting to further clarify how to enter magnetization. The manual states

Dear eftrsd, For clarification: In the case of missing periodicity, all parts of densities(!) outside

Dear cp2k community, Based on some of the topics in this google group and the official pages in cp2k.

Dear Parveen, After MD step 1991, the SCF iteration did not converge with the warning that the

Thank you for the response Riccardo Pezzetta Il giorno lunedì 22 giugno 2026 alle 05:17:16 UTC+2 xuan

Dear all, registration is now open for the International Autumn School CP2K–Newton-X–Libra–

Dear all, registration is now open for the International Autumn School CP2K–Newton-X–Libra–

Good afternoon cp2k developers, Regarding the setup of my input for the PDOS calculation (with the