cp2k

Hi For correct calculations you need to have consistent pseudpotentials/basis sets. For example

Dear Diganta, This CPASSERT is related to a failing Cholesky decomposition. In your case, this may be

Dear Prof. Hutter, Thank you very much for your expert guidance. I misunderstood the applicability of

Hi, Thanks for the clarification. Maybe I have one more follow-up question if you would allow it. If

Hi Anqi Such problems are often caused by improper atomic coordinates or cell lattice vector

Hello, I want to calculate dos and bandstructure for my research, so in preparation for my system I

Dear CP2K developers and uses, I am trying to do T-REMD and H-REMD in cp2k using i-PI python engine.

I solved my troubles. They stem from using the *.tgz version of the download. Using the *.bz2 version

Hi, I am new to CP2K. I want to calculate RESP charge. but I get error ; for all the atoms=NAN. what

I am running a constrained MD simulation where atom A is driven to approach atom B, with atom B fixed

Hello everyone, I was wondering if there is any way to add explicit charges with SCCS without giving

Dear CP2K users, I am running a calculation for a molecule adsorbed on an Au(111) surface. The slab

Thank you very much! Op donderdag 2 oktober 2025 om 12:17:32 UTC+2 schreef Frederick Stein: Dear bmk,

Dear CP2K users/developers, I want to calculate the isolated atom energies E0 using spin polarized

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="?

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