cp2k

This will be hard to answer without seeing the actual input/restart file. But if I had to guess the

Ok, serife-less fonts are not a good choice here... Please try `module list` after you have loaded

Hi Viktor, xTB NEGF is not ready yet. I hope to do this in a couple of months. Best wishes, Dima

To provide further information: I have also built in some printing on the cp2k_shell side yielding

Dear Kaustubh, the MAGNETIZATION keyword is used to provide an initial guess for the magnetization of

Hello CP2K community, I am having difficulty identifying stable and physically reasonable values for

Hi. I am trying to perform transition state calculation using NEB but i am facing some issues. I am

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