cp2k

Dear Kyle By a quick look into your initial and final structures, it seems to me that you wrongly

Dear CP2K users, I'm struggling with convergence for bulk Fe, ie 3x3x3 supercell containing 54 Fe

Does anyone know any papers in the literature that compare/evaluate the performance of hybrid (meta-)

Maybe, there is an issue with the quotes, because the command line is not parsed properly. From: cp2k

I'm sorry, I don't know how to reply to your question. However, I've opened a ticket on

Dear all, I also have got the similar problem for my system. Kindly please help me out? Regards

Thanks, Victor, for your kind reply and suggestions. My apologies for mentioning the 'wrong

I simulated the same at the DZVP-GTH basis set then it did not provide an abrupt result with the same

Thanks Juerg for your reply. I will try the functional HSE06 as you suggest. Then I'll add to my

Dear Iannuzzi Thank your for your explanations. According to your words, I guess the detailed ways is

Dear Jürg Hutter, Thanks a lot for your reply and suggestions. Best, Mohamed On Mon, Jan 23, 2023 at

To get the current developers version of CP2K you have to follow the instructions from https://www.

Thanks for the reply, this helps! On Saturday, January 21, 2023 at 6:14:50 PM UTC+5:30 rabdel wrote:

Dear Marcella Iannuzzi, Thank you again for the clarifications on sampling final state, finding

Well, I compiled the program after all. graph.ssmp is working just fine Best Regards, Dobromir On

Dear all, please help provide pointers to the following question: Is it possible to extract the

Hi! Is it possible to correct for the dipole moment across charged slabs in CP2K, ie, cases where

Thank you very much for your help! I am looking into that! On Tue, Jan 17, 2023 at 3:19 PM Alfio

Hi, Just figured it out. Had to change "--with-pexsi=yes" to "--with-pexsi". And,

Hi, You can try with this approach: https://doi.org/10.1016/j.micromeso.2019.109885 Best regards,

Dear All, I am trying to converge a wavefunction for a 55 Ni atom nanoparticle with a carbene ligand

Hi this is unfortunately not possible. regards JH ________________________________________ From: cp2k

Thanks a lot for your very helpful answer. Alberto Il dom 15 gen 2023, 07:08 'Debmalya Ray'

The EWALD input form the tutorial (https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1) was the

NVE with ANNEALING 0.05 @ 100.0 K goes completely haywire with unphysical results in the geometry (

Update: I solved this specific issue by setting EPS_PGF_ORB 1.0E-20 instead of 1.0E-32 Le vendredi 13

Thank you kindly for your help, I missed this typo. Best, Quentin Le vendredi 13 janvier 2023 à 14:45

Dear Kühne Thank you for your kind reply. Do you mean that corresponding BOMD values should be

Dear Iannuzzi Many thanks for your detailed explanation. I have realized how to evaluate the accuracy

Hello Marcella, Thanks a lot for the reply. Yes, I have the EVAL_ENERGY_FORCES under REFTRAJ switched