cp2k

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

Hi You want to use a hybrid functional but you don't have the mandatory definition of &HF in

I guess this error refers to "BASIS_SET AUX_FIT" not being set for Au in the input file.

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

Hi all! I'm currently trying to perform a QMMM simulation of a simple system of phenol in water,

Dear Marcella and Ivan , I have been trying to do the above simulation for sometimes now. Setting

Hi everyone, I'm a beginner in CP2K and I'm trying to set up an automatic restart procedure

Back again after some more fettling. I've managed to get the following command to now run without

Dear Marcelle, dear Frederick, thank you very much for the rapid response! This helps a lot! All the

Thank you that worked! I'm still not sure what the actual error was since no detailed error

Dear CP2K group members, I am wondering if there is a print key, that prints only the QM Subsystem (