cp2k

More detailed error messages would also be useful. On Friday, September 13, 2024 at 11:15:05 AM UTC+2

I will admit I am new to CP2K and used a lot of setting I found online in various powerpoints. I am

No, not implemented. regards JH ________________________________________ From: cp...@googlegroups.com

Hi easy answer, replace GPW by GAPW for the METHOD keyword. regards JH PS: The charge methods are not

Hi no direct method is available in CP2K to this type of simulations. regards JH

Hi this option is only available for excited states dynamics. regards JH

you need to follow the howto guide step by step in case you "cannot find the mpiexec". Next

Dear Mr. Hütter, thanks for your support, with the PBE-D3 functional the CP2K version indeed was the

Dear CP2K users, we made a minor release of CP2K to fix an issue that can lead to stalls during

I used cp2k to calculate molecular dynamics and fixed some atoms. As a result, I needed to output a

I used cp2k to calculate molecular dynamics and fixed some atoms. As a result, I needed to output a

Hi, I have been using basis sets optimised by Sanliang Ling & Ben Slater (Sanliang Ling & Ben

Hello Debmalya! I have not yet been able to converge any jobs with LiCl since they ran too slowly.

Hi, if I remember correctly, I also had problems with the output, but I don't know what the exact

Also one note: With your equation, you are first calculating the magnitude of the overall dipole

Dear CP2K users, When I was reading the manual, I found that CP2K supports WT-MTD. I would like to

Dear Everyone: I came across a method referred to as the "hydrogen insertion method" in the

Dear Prof. Kühne, Thank you for your reply! I ran another MD simulation with the same trained NequIP

Hi Hossein, I haven't tested with cuda yet, but https://github.com/jpoto/cp2k/blob/

Dear Lorenzo, The version 7.6.0 is currently work in progress (see https://github.com/cp2k/cp2k/pull/

Dear all, Could you please guide on me whether CP2K calculates Raman spectra using the far from

Hi Bartosz I cannot reproduce the behavior which you observe running your input using CP2K release

Dear All, Now I am using CP2K to generate the training set for machine learning potential. For good

Thank u, Professor Hutter. Jürg Hutter <hut...@chem.uzh.ch>于2024年9月2日 周一15:43写道： Hi C and b

Hi .. The Mg DZVP-MOLOPT-SR-GTH basis set contains functions with rather large exponent. A CUTOFF of

Hello The tilmestep of 5 fs is far too large to provide a reasonable integration of the equations of

Dear all, I attempted to perform an energy calculation using HSE06 with ADMM. Initially, I used PBE

Hi, The restart file will deliver the potential parameters. I recommend to create a newly defined

I want to set coupling parameters for E h =(1 − h)E is + hE fs. Therefore, how do I set the input

can you show how to set input file for free energy perturbation methods with force field based