cp2k

Dear all, I am doing a PBE0 calculation. For the primary basis set, I use TZVP-MOLOPT-PBE0-GTH; for

Hi Paul An output of such detail like a .hkl file is not available (implemented) in CP2K. Best

Hi please try EXCH_CORRECTION_FUNC BECKE88X_LIBXC Analytic 2nd derivatives are not implemented for (

That was indeed the issue! For some reason in cp2k-2024.1 the ADMM band gaps were very close to the

Hi Rubee, I don't think you can directly add two cube files. But the cubecruncher supports

Hi You can force the PAW treatment of all atoms with FORCE_EVAL%DFT%QS%FORCE_PAW Changing

Hi Fabian, the NEGF code (not written by me) compares the coordinates of two FORCE_EVAL: one for the

Hello, Try to set RESTART_CONSTRAINT FALSE in EXT_RESTART section Regards Marcella On Monday,

Hi, I used CP2k and Plumed to do externed_lagrangian for free energy sampling. The issue is that

Hi, I am not quite sure which MOLOPT auxiliary basis sets you are referring to. CP2K does not have

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

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

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