cp2k

Hi all, I am trying to run an NVT XTB simulation of a MOF structure where the pores and channels were

https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html In the print section you can

For example, attached input file calculates all three types of partial charges for an isolated C₂H₂

Thank you very much, Konstantin. Indeed, specifying BASIS_SET AUX_FIT for all atoms in the system

Hello everyone, we are setting up simulations of SbF₅/HF mixtures, and I noticed that the GTH-PBE

Hi Alessandro, You have the following options: - Use less memory to prevent the out-of-memory event -

Dear Ke, I am trying to use ML FF in CP2K, Can you share your input file, or tell me how I can handle

Dear all, I'd like to couple a machine-learning force field (ML-FF) with CP2K for a MD simulation

I'm running molecular dynamics simulations for a small aluminum cluster (Al₆) and tested two

CIF files can be used: https://github.com/cp2k/cp2k/blob/0fcd32efd1d5087afd02d06eea703ae7f9d13e2b/

Hello Naina, You should be ale to deactivate Sirius via: --with-sirius=no if you don't need the

Thanks a lot for your guidance. Le lun. 15 sept. 2025, 12:31, Jürg Hutter <hut...@chem.uzh.ch>

Hi most likely --- your thermostat region definitions is no longer aligned with your molecule

Hi all I hope you are doing well. Is it possible to get the phase information about the couplings and

I'm wondering what the correct combination of --math-mode="?" and --mpi-mode="?

Hi again, Just for fun (and to prove the fftw3 module, I wrote a real, toy program that works idf I

Dear CP2K community, I am encountering difficulties with SCF convergence during a geometry

Thanks. It worked just one more doubt even after keeping low WW value of 0.0002 the methane molecule

Hello everyone, I am running CDFT calculations to get the diabatic energy profiles of my initial and

Hi, When using the stride -10 option to obtain Free Energy Surface (FES) data, should the energy

Hi Matthias, Thanks you very much for all the help here. In the first instance I will try and start

I ran the metadynamics run with a NT_HILLS = 100, WW = 0.0008 and WTGAMMA = 10, SCALE = 0.1 (For both

Hi Michael The error occurs, because MULTIPLICITY must be set to 3 in that case also for the

Hello Dr. Krack, Thank you for responding so quickly. Based on your suggestion, I ran a few

This problem is often caused by diffuse basis functions, so it might help to change: BASIS_SET

Hello, When I was browsing VASPwiki, I saw In VASP, there is a function to perform a Thermodynamic

Dear Soma, You may try kernels from this list: https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#

Dear users, I am a beginner CP2K user and I am trying to perform STM image simulations for a molecule

Hello, I am trying to investigate the optical absorption spectra of iron impurities in quartz, the

среда, 3 сентября 2025 г. в 17:14:05 UTC+3, Charlotte Lai: Dear CP2K community, While optimizing the