cp2k

Dear Soma, You may try kernels from this list: https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#

Dear users, I am a beginner CP2K user and I am trying to perform STM image simulations for a molecule

Hello, I am trying to investigate the optical absorption spectra of iron impurities in quartz, the

среда, 3 сентября 2025 г. в 17:14:05 UTC+3, Charlotte Lai: Dear CP2K community, While optimizing the

Hi all! I'm currently trying to perform a QMMM simulation of a simple system of phenol in water,

Hello everyone, I have recently been learning and trying to use Thermodynamic Integration (TI) to

Please study the tutorial at the link that indicated in the previous email Regards Marcella On Monday

Dear Marcella and Ivan , I have been trying to do the above simulation for sometimes now. Setting

Hi everyone, I'm a beginner in CP2K and I'm trying to set up an automatic restart procedure

Back again after some more fettling. I've managed to get the following command to now run without

Dear Marcelle, dear Frederick, thank you very much for the rapid response! This helps a lot! All the

Thank you that worked! I'm still not sure what the actual error was since no detailed error

Dear CP2K group members, I am wondering if there is a print key, that prints only the QM Subsystem (

Dear Frederick, I think I used a wrong version of ML-PACE. After I changed to lammps-user-pace-v.

I am using CP2K version 2024.3 and attempted to reproduce one of the sample calculations on the

Hello I am trying to set up a fairly simple test run for ROKS. The simplest test I could think of for

you need to find yourself what the right box is sorry, we cannot help with that Marcella On Friday,

Hi you have to give more specific information. This part of the input lokks (on first glance) ok. A

Hi I think that is not possible within the same SCF run. You can, however, converge an initial SCF

The structure might not be very stable. Subhasish Mallick <subhasis...@mail.huji.ac.il> 于

Hi If you are uncertain, you can use ADDED_MOS -1 initially to select all available MOs. Later you

пятница, 15 августа 2025 г. в 15:56:55 UTC+3, siyara chandrawansha: Hi , I would like to know whether

You could try switching off the reference code: https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/

A smaller value of alpha should be better (eg 0.1) How certain are you that you threshold are

Hello everyone, I have simulated 46 argon atoms using cp2k and now trying to convert data into

>I find that when I was calculating a large system, in this example, 744 atoms, the scf

Dear CP2K community, Check out Inductiva.AI if you need to run large-scale simulations, manage

After adding methane to the Mo2C + KCl system the SCF is not converging for many steps in the MD run.

I have built Cp2k with the following toolchain command:" ./install_cp2k_toolchain.sh --install-

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