cp2k

Hi How to convert output trajectory(MD) to pdb format? Regards

Hi the only way to recover the old behavior is to use OLD_COULOMB_DAMPING. The new parameters are

DBCSR is part of CP2K as a submodule and it is fully integrated in the CP2K compilation. You don'

Hi there I would like to optimize a structure that has this characterization: "This structure

Ok, I tested if the two worked together and they do not. On Wednesday, September 28, 2022 at 1:07:01

Hi are you sure you have cif files with unique structures? In you shared file I find Cu1D Cu 0.50000

Dear friends, Can we do geometry optimisation with solvent ? I did not happen to find any simple ways

Dear friends, Can we geometry optimisation using internal coordinates in CP2K ?

Dear members and developers: good evening-morning. I wish to ask your opinion, how dramatic would you

Hello, Apologies if I somehow managed to missed this... I was wondering whether there is something

Hi the first task is to get the wavefunction converged. Have a look into the &SCF section that

Ah ok...so I do need to set the multiplicity to some high number! Thanks for the help Chris! On

Over the last decades, the field of computational materials science has greatly advanced and is now

If you are using the Intel MKL library, you may consider changing the version of the library. We have

Thank you Matt. Perhaps, because Mr. Iwao was given a permission to post his efforts on the CP2K

Dear Dr. Watkins, Thanks for your advice. Is there any standard input file available? Regards N

Hello, I ran your system with a few tweaks (went back to pseudos and molopt basis) and it seemed

Probably better to stick to changing directory to where you want to build. I suspect you'd run

Dear Dr. Hutter: good morning. Thank you for the explanations. Sincerely, Victor On Fri, Sep 23, 2022

Hi cp2k users, I read carefully the (HNO3+graphene) tutorial related to Metadynamics and came through

Hi you have to specify more in detail what you mean by "do not get the same results". You

Hi Dev Rana, You are usign the GPW method, so you need and your are using pseudopotentials for the

Hi Lei Moments are not implemented for k-point calculations. You should find a corresponding WARNING

Dear Sara Starting around step 50 the coordinates do not change anymore Max. step size = 0.0000000000

Hi Emiliano As far as I know, neither Orca nor NWChem support GTH pseudopotentials, ie have them

Hi, 19.09.2022 18:25, mdsimula...@gmail.com пише: > Any ideas what would be causing that? Whatever

Hi, There is Copper q19 potentials in GTH_POTENTIALS and POTENTIALS but no basis set. How can I get a

Hello, I'm working on transition metal oxides and have found the GAPW method to give better unit

Hi Frank Have a look at this paper in which the differences in U values are analyzed and discussed.

I will! After a restart, I get 3-6 steps, but then it goes high to ~15. Sometimes it could be higher,