cp2k

Thank you! Frederick Stein a következőt írta (2024. május 3., péntek, 10:38:48 UTC+2): PS: The

Hi all! I have a problem with charged systems. I read that there should be automatically a charge

Hi yes, your energy is not well converged and your forces will have a considerable non-SCF error. The

Hi 1. What are the meanings of these force components respectively? 1 1 overlap -0.102528 -0.109573

Dear all, I am currently conducting simulations on molecular adsorption onto a slab comprising 800

Hello everyone, please find below my CP2K input. I made an Al crystal with a single molecule of CO2

so what should i do, which method i use On Sunday, May 5, 2024 at 6:02:40 PM UTC+8 Marcella Iannuzzi

Dear all, The problem is a missing package: sudo apt-get install pkg-config On Saturday, February 25,

Oh, yes, I understand why use shortrange type upon noticing the αerfc（wr），this is the shortrange

So, I'm looking at metal-chloride complexation in NPT_I aqueous solutions (55 H2O in box). I'

Dear Prof. Hutter, Thank you for your suggestions. A new issue has been raised on github: https://

Dear CP2K developers, I learn that currently for DFT+U calculations, CP2K do not support the

Hi The basis set for Mg that you are using contains an exponent of 30, for which the cutoff of 400 Ry

Hello Gerard, There are several problems in the simulation you are running. First of all, for Fe an

when i smeared the pdos i get one file which is smeared.dat and having two columns, what should i do?

Thank you for your reply. While the cell_opt calculation job cannot optimize the excited state

Dear Marcella, I'm sorry. Now I have uploaded my input file for easy troubleshooting. Thank you

Did you resolve your issue? On Thursday, November 9, 2023 at 11:44:24 PM UTC+5:30 Hervé Tajouo Tela

Hello again, I found a similar thread (https://groups.google.com/g/cp2k/c/smtiySAL-iA) and I tried

Postdoc Position Opening at University of Zurich. We are seeking a Computational Scientist for a 2

Can the TDDFT functionality in CP2K calculate ECD spectra and rotational strengths?

I assume this means electron counting is needed to try to guess which orbital is which then. Addendum

Thank you for your reply. My goal is to obtain the potential energy of only one part of my system.

Hi it seems this is an internal inconsistency of CP2K for the specific case of ADMM

How to plot the DOS.dos file into origin or gnuplot? because when i am plotting the graphs are not

Dear all the developers of CP2K, After I check the data/xc_section file, and I only find a few LR

As far as I know there is no such collection. In cp2k input you can generate the range separation

Dear all, I'm trying to define the newly developed keyword IGNORE_CONVERGENCE_FAILURE via PYCP2K

Hi Vahiya, Thank you so much for the response. I'll follow the advice you gave and update you

Dear Matt thank you for your answer. Best Regards. Luca Il giorno giovedì 18 aprile 2024 alle 09:48: