cp2k

You can try to increase the cutoffs: &MGRID CUTOFF 400 REL_CUTOFF 55 &END MGRID I t can be

Dear Augustin, thank you for the fast answer. It helps me to understand what is going on! Best wishes

I recommend you try using DZVP-MOLOPT-SR-GTH. yis...@163.com <yis...@163.com> 于2025年10月24日周五

Dear cp2K, Can one add two cube files using cube cruncher or we can only subtract the cube files.

Hi Xuan, I am not a QE user, but I have QE input file tags applying the static field &control

Hi everyone, The video recordings of the Invited Lectures at the International CP2K-GROMACS Autumn

Dear all, I am trying to plot Fermi surface of a magnetic unit cell using the post SCF calculation. I

Dear CP2K Developers and Experienced Users, Hello, I am new to CP2K and have a question regarding the

Dear CP2K community, I am trying to run QM/MM simulations using CP2K coupled with GROMACS to

Dear all, I am trying to build a CP2K version of the r2SCAN-3c composite method. As I understand it,

Hi the interface for DFTB is from 2007 and we didn't keep up with all the new features that might

Hi If you are using the LnPP1 PP and Basis you have 26 basis functions per La atom. The most diffuse

Ok I got a solution: use multiwfn. It may seem sketchy at first, but trust it. There's this

Hi Konstantin, here is my input below and scf never converges. &GLOBAL PROJECT C RUN_TYPE ENERGY

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

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