cp2k

the names of the corresponding attachment file are attachment 1: h.pw.vr_d.so2_PBED2_e-5f-4c-

Dear Frederick, Could you please share if possible what GPU option should one pick to compile CP2K

Dear Falk, I fixed the technical issues in the master branch. If compiled CP2K yourself, for instance

Hi CP2Kers, I'm benchmarking the D3M(BJ) dispersion correction proposed by D. Smith et al. (J.

I was hoping to ask for clarification of the “temperature correction” feature in the https://brehm-

You probably want: ... ADDED_MOS -1 -1 ... and check your coordinates ... &COORD SCALED ... On

Great, this is perfect, thank you! Best regards, Jonas Båtnes tirsdag 6. mai 2025 kl. 17:59:09 UTC+2

Hi CP2K Community, I am trying to obtain time-dependent DDEC6 charges for a mixed QM/MM simulation in

Hi final evaluation of PP can only be done on your target systems. During PP optimization I would go

Hi you can reduce EPS_DEFAULT to 10^-14 (if not yet done). If that doesn't help, your basis set

Dear CP2K community, Greetings, and thank you once again for your responses. I have tried adjusting

Hi Frederick, thank you a lot, Alberto Il giorno lunedì 5 maggio 2025 alle 18:49:21 UTC+2 Frederick

Hello, Could someone help me with understanding the energy and force problems with CP2K? For a

Hi, I have found that work function calculation is possible by post processing .cube file (from cp2k)

Hi! I'm wondering if CP2K has the ability to preform Path Integral Monte Carlo (PIMC),

Hi you might also want to try r2SCAN. This version is numerically more stable, leading to better SCF

Dear MuS, Thank you for your suggestion. I have defined my CV as you have suggested. The issue is

Dear cp2k developers, Currently, the cp2k code provides SCCS implicit solvent model, but not for k

Dear all I'm working with a NASICON-type structure(Na3Zr2Si2PO12), and I need some help regarding

Dear CP2K community, I am currently running an md calculation using nose hoover thermostat. The

Hi OT and DFT+U (at least in the main version of CP2K) have not been implemented for k-points. Such

Good day, Sihem AZIZI! Just remove this line from your input file: ADDED_MOS 10 Or don't use OT.

This is a kind reminder: The deadline for the pre-registration is approaching soon! Le jeudi 27 mars

Hi Michela Are you sure that the initial coordinates in MeCN.xyz are OK? They look weird. How did you

Hi you are mixing PBE/PBE0, at least in the input you posted. See basis sets/ pseudopotentals and

Hi everyone! I'm trying to perform an Adaptive Buffered Force (AdBF) QM/MM simulation on a

Hello everyone, I have posted here before regarding MD of electrochemical systems ran at

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:

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