cp2k

Hi Your EPS_DEFAULT value is with 1.0E-7 way too large which causes a bad electron count and thus the

Thank you for your answer. I have known this websistes; nevertheless, I have still some unvertainties

Dear Augustin, Thank you for your suggestions. I will try a different function to continue the

Hi Junbo KINETIC_ENERGY is an input keyword, not an input section. Best Matthias From: cp2k@

Dear cp2k developers, When I used HSE06 with opening RI-HFX to calculate the 2D GaN band structure, I

Hi .. The warning for the CO calculation is not a real problem. Since the number of orbital functions

Hello everyone, I am currently learning how to perform slow-growth simulations in CP2K to obtain free

Dear Jürg, Thank you for your swift reply! The LIBXC variant indeed works. Best, Tjeerd On Thursday,

Smearing is not compatible with OT. Considering your output, you do not need to turn off the CHOLESKY

Hi The convergence is slow but not too bad Increasing the number of MAX_SCF should help. It is not a

Hi Michael, I aim to develop the code further. But first, I check and clean the old one. The changes

Dear CP2K users and developers, I am currently working on 2D slab systems with both positive (+1) and

Dear CP2K community, I'm a new user of CP2K and I'm currently working on a geometry

Dear all, Thanks to Dr. Stein, I understood that my problem was rooted in a known bug of MO section

Hi Yes, all basis sets used in a calculation, the primary orbital basis, RI (aux) basis sets, and

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

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 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,