cp2k

Dear cp2k community, happy new year! I am having trouble with the calculator implementation of cp2k

Dear CP2K developers, I would like to report a potential issue regarding the keyword EPS_DEFAULT.

Hello, it is ok for seting a potential to prevent molecules motion during AIMD simulations? I get the

Hi yes, I can reproduce your problem using a small molecule in a 30x30x30 box with cutoffs 1200 and

Good afternoon, Our research group recently acquired an Asus RS720-E12 server, featuring 2 x Intel

Dear All: I'm using MTD to simulate the dissociation reaction of organic molecules on TiO2-

It turned out, that I have to download v2025.2 instead of the master branch. -- Reuti Reuti Reuti

Dear Andreas, It should definitely work to setup some bash script (run the geometry optimization,

Dear Satchith, I guess the culprit is the COORD-section. Remove it and use &TOPOLOGY

It is possible to give an external field via cube file or function: https://manual.cp2k.org/trunk/

Hello CP2K community, I'm using CP2K together with a minima-hopping (MH) workflow to search for

Hi currently available are the printing of excitation orbitals or NTO's. The transition density

Dear Colleagues, We are pleased to announce the seventh CECAM and Psi-k School "Hybrid Quantum

Hi In a first step, I suggest performing test and comparison again using a much tighter SCF

Thank you very much 在2025年10月28日星期二 UTC+8 21:28:01<Johann Pototschnig> 写道： You can try to

Dear CP2K community, I am encountering an issue when using CP2K 2025 to perform VIBRATIONAL_ANALYSIS.

I'm trying to run a cell optimisation simulation of a crystal but it stops every time at the

Dear CP2K community, I am interested to run CP2K using GPU support on LUMI-G HPC. I encounter a

Hi Derek - The default options in GEO_OPT are in general good enough - Any wfn optimisation method is

Dear Matthias, Thank you for your reply. I will try to remove STRESS_TENSOR analytical and use

Dear Marcella (and CP2K developers), Thank you very much for your detailed and helpful reply. I

Dear Augustin, Thank you for your suggestions. I will try a different function to continue the

Hi Junbo KINETIC_ENERGY is an input keyword, not an input section. Best Matthias From: cp2k@

Dear cp2k developers, When I used HSE06 with opening RI-HFX to calculate the 2D GaN band structure, I

Hello everyone, I am currently learning how to perform slow-growth simulations in CP2K to obtain free

Dear Jürg, Thank you for your swift reply! The LIBXC variant indeed works. Best, Tjeerd On Thursday,

Smearing is not compatible with OT. Considering your output, you do not need to turn off the CHOLESKY

Hi The convergence is slow but not too bad Increasing the number of MAX_SCF should help. It is not a

Hi Michael, I aim to develop the code further. But first, I check and clean the old one. The changes

Dear CP2K users and developers, I am currently working on 2D slab systems with both positive (+1) and