cp2k

Hello everyone, I am running NPT MD on a system of 25 acetonitrile molecules at 310 K and cannot get

Hi All, I'm running a TD-DFT calculation on a flake system composed of C, Ti, and O atoms. When

Dear Xu, I recently came across your post on the CP2K mailing list regarding the calculation of

I see there is already successful runs on PVC GPUs on Page 10 https://www.cp2k.org/_media/dev:

Just drop or comment the keyword RELAX_MULTIPLICITY and specify the desired/expected multiplicity

Hello, I want to do a RESP fit to determine the partial charges for a simple molecule in cp2k. My

Hi try direct methods instead of CHOLESKY INVERSE_DBCSR and PRECOND_SOLVER INVERSE_UPDATE maybe that

Dear CP2K developers and users, I am running a metadynamics simulation of CO desorption from Cu(111)

Hi Thanks for your message! Both CP2K versions are installed by toolchain. OpenMPI 4.14 for CP2K23.1

Dear Matthias, Thank you for suggesting the POB basis set and showing me your QS and KIND setup to

Hi all, I am doing a high-spin uks on MOF (156 atoms). I got a 1 mHa energy difference when using

Hello CP2K community, I am trying to run a molecular dynamics calculation on CP2K (version: 2024.2).

The issue seems to be that you specified the keyword ADDED_MOS without a value on line 112 without a

Dear all, I'm trying to do metadynamics simulation in a system, where I need to restrain multiple

After checking some other forum posts of people using the same functional i believe it should be:

It works. But the hartree potential should be careful. Hartree potential does not include the

Dear Matthias, Thank you so much for your time and the valuable information. It really helps. Warm

Hi, Sorry for the delay in response here. I did add EI_SCALE14 and VDW_SCALE14 values, which I had

Hi Elham, 1 Even with PERIODIC XY, the simulation cell has to be defined such that sufficient vacuum

Hello CP2K community, I am trying to optimize the geometry of a perovskite containing roughly 400

Hi, It's been a while, but I've come across the same issue you experienced. If you've

Good morning Marcella, Thank you so much for your reply. Indeed, I am not actually too sure why I

Hi! After having installed CP2K (2025.1 version) following the installation instructions and

Hi Jyoti, Can you share your input file and xyz file? Best Alberto Il giorno giovedì 3 aprile 2025

Hello Marcella, Thanks a lot for your reply! Now I got it. The cell size in nvt.inp was overwritten

Hi PERIODIC_EFIELD uses the Berry phase method. This only works for direct optimization and equal

Hi For a single molecule, you can use PERIODIC NONE and switch off EWALD method. This will not solve

Hello all, I am having the following issue when trying to converge to the AFM (open shell singlet)

I am trying to reproduce the transmission coefficient plot found in Figure 4 of the CP2K Electron

Dear all An NPT molecular dynamics simulation using CP2K version 2023.2 fails to proceed beyond the