cp2k

Dear all, how are you all? I hope you're well! I'd like to know if anyone has done molecular

Dear Community， I would like to ask a question regarding a recent calculation. After adding an O2

Dear Community， I would like to ask a question regarding a recent calculation. After adding an O2

Dear Community, I was wondering if is possible to compute the PDOS , with PBE0-TC-LRC while including

Hi everyone, I'm trying to run some charged CP2K calculations for an optimal-tuning test of a CAM

Dear Thomas, Thank you very much for fixing this issue so quickly. I'm recompiling now and then

Hello, I am trying, and struggling, to converge an all electron calculation on Dysprosium ferroborate

the issue seems solved: https://github.com/cp2k/cp2k/issues/399 On Tuesday, May 5, 2026 at 3:25:03 PM

Hi CP2K users, I am running a Well-Tempered Metadynamics simulation, but it fails at the very first

Hi Sachin For QS, the U(eff) value for the Mg s orbitals is applied to all its s orbitals, ie to the

Good afternoon cp2k developers, Regarding the setup of my input for the PDOS calculation (including

Good afternoon cp2k developers, Regarding the setup of my input for the PDOS calculation (including

Good morning, ok, I'm going to check the examples. Thanks for the useful information! Best

Hi as a rule of thumb, the costs for integrals goes with (1/a)^3/2. where a is the value of the most

Dear CP2K community, Our group built CatGo, an open-source AI-agent-driven workbench for

Thanks for the question. The dipole matrix elements with k-point sampling are available under the

Dear CP2K community, I am trying to simulate Ag nanoparticle (38 Ag atoms cluster) surrounded by 84

Hi Everyone, Just wanted to share that I am running cp2k.psmp on windows within MATLAB. Just wnated

Good evening everyone, I am using the Kondov diabatization scheme implemented in CP2K for ENERGY

Dear Max, Please double-check whether the geometry and the multiplicity are correct. Apart from that

Hi Hengyuan, aug-cc-pVTZ is a large basis-set, and it is normal (or should be) slower than def-SVP

Hi, Sorry for the late response. I've done some testing and implemented what I could from the

Thank you for the answer. Kind regards, Riccardo Pezzetta Il giorno mercoledì 6 maggio 2026 alle 13:

The RES method for TDDFPT works currently for orbital energy windows. Planned are : Orbital selection

Dear all, I've been trying to run a CDFT calculation of a two-molecule system: Cu-based molecule

Hello, I am running an ONIOM-like xTB-DFT-MD simulation in CP2K. After a fairly long run, sometimes

why when i use the Mulliken in DFT+U method i get this in the SCF calculation SCF WAVEFUNCTION

Thank you. Frederick. On Monday, April 27, 2026 at 1:37:17 PM UTC+5:30 Frederick Stein wrote: Dear

Hi Your problem is related to your definition of the XC functional: &XC_FUNCTIONAL PBE

Hi You can follow here the chemical expectations concerning the oxidation state of iron and select