cp2k

Hi yes, looks like a typo to me. The same in qmmm_added_chrg_coord. If you can verify the obvious fix

Hi. This is normal in cp2k, since it does not wrap the atom into the box, thus you might need vmd to

Dear users, I have a problem with the use of CELL_OPT at temperatures other than 0K. Following

Hello cp2k users, I'm performing quenching of the ZrCu system.I have generated the melt system.

Dear Raymond, Have you checked how the structure evolves? I suspect it changes drastically. The

Hi Luca, I'd be happy to give it a go, but I would still like to get the normal coordinate

Hello all, I am trying to calculate IR Spectra for aqueous sulfate system using DFT. I understand

Hi Logan By default CP2K does not consider an unconverged SCF iteration as an error and thus a run

cp2k users, Thank you, Anton Lytvynenko I would try to simulate the optimization under recommended

Dear Developers and Users, I would like to perform an excited-states geometry optimization for a

Dear Leon, in my opinion the main advantages of Gromacs are the availability of tools to setup the MM

In the paper by Perlt, Ray, Hansen, Malberg, Grimme & Kirchner, J. Chem. Phys. 148, 193835 (2018)

Hello everyone, I just recently learned the CP2K software. I want to perform geometric optimization

Hi, I saw this question was asked before but the solutions given haven't worked for me. I'm

Dear Benedikt The system does not converge starting from about step 30 for a while and during that

Dear Victor The typical CPU and memory resources of a Windows PC usually do not allow for running

Thank you for your response. Now script is running fine. On Thu, 30 Nov, 2023, 9:46 pm Marcella

Dear Mikhail, If diagonalizations are not too expensive, you may turn off ELPA by setting `

Hi ... The proper restart option has to be selected from input in the MODE_SELECTIVE section The key

Hi K.AK CP2K can detect but does not exploit any symmetry of the unit cell in the calculation. You

Dear Om your simulation fails before the RESP charges have are calculated. I suspect that one problem

Dear cp2k users Thank you, Krack Matthias. I would like to simulated MOF fragment (188 atoms) because

Dear Natalia, I was not clear enough, my apologies. V2023.2 does not support Velocity gauge +

Dear Marcella, I have attempted to properly optimize both i and f structures before carrying out the

Dear Matthias, Thanks a lot for your suggestion. I have done the tests with different R_CUTOFF radius

Hi looks good to me. If you are not sure, you can restart the optimization after changing the

Dear Matthias, I am sorry for the delay in answering your question. Indeed, sometimes I observed poor

Hi because of a lack of detailed information I will guess what could be the problem. I assume you are

Dear CP2K users I try to calculate core binding energies using GW calculations. I am interested in

Hi cp2k folks, Do we have on the fly machine learning force field implemented in cp2k? Or is that