Dear prof. Hutter, Thanks for your very quick response and notifying me about the updates in the

Hi Weiyi, Sorry, you need version 2026.2 instead of version 2026.1. The fix was merged soon after the

Hi, I have tested the desired convergence of Fe-N4 system, I recommend the k-point setting of : QS/

The truncated error message in the .txt points to problems for s-dftd3/src/dftd3/api.f90 from the

Dear Xing, you were correct that ADDED_MOS was required by the CP2K development version used for the

Dear Alex, the restart files are valid. The warning is caused by the explicitly specified

Hi Qi, I checked the attached input and output. The output was produced with CP2K 2024.2. In that

Have a look at this conversation: https://groups.google.com/g/cp2k/c/bF5vahKV7mU/m/Z7J2ZzjXBAAJ

Dear All, Thank your Frederick for your reply. Sorry for my late reply. Forcing SLURM to allocate a

Dear Rubee, the absolute isovalue of an STM cube should generally not be compared directly between

Dear Rubee, yes, CP2K can in principle be used for geometry optimization of a rare-earth-containing

Dear Xuan, your interpretation is essentially correct, with two important qualifications. CP2K

Dear Haotian, the key point is that "remove H but keep CHARGE 0" does not represent RCOO-.

Dear Asif, there are two separate issues here: defining the functional consistently and converging it

Dear Jonathan, the calculation does not fail because of the geometry optimization itself. The input

Dear Matthew, I found a bug in the MOLECULAR_MOMENTS code path that explains this behavior. It is not

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 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

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

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