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Dear Diego That's fine. Fe-q16 is a semi-core pseudopotentials with 3s^2 3p^6 4s^2 3d^6 as

Dear all, Would it be possible to get excited state Mulliken population analysis in cp2k? I could

Dear Experts, I have a question and would like to seek your assistance. I am trying to use the Pt GTH

Hi Jurg, Thank you a lot for the nice clarification. This solved a lot of doubts for me. Best,

Hello everyone It is the first time to contact cp2k, I am not familiar with it and I have found few

Dear CP2K Developers, I am running Gibbs Ensemble Monte Carlo example from https://www.cp2k.org/howto

Thanks Matthias. It works. On Thursday, May 25, 2023 at 6:14:18 AM UTC-4 Krack Matthias wrote: Hi Zac

Hello everyone I want to study the absorption of metal cations on "metakaolin" clays. I

Matthias: Adding —lplumed to LIBS worked, thank you. I had previously tried putting an explicit path

Thank you for your reply, Matthias. Would it make sense if I need to stick to the Ahlrichs-def2-TZVP

Thank you for your answer . I found 1 Å (inp) = 1.8897161646321 bohr (out) 在2023年4月18日星期二 UTC+8 18:50

The regression tests of the CP2K dashboard are all built and run using docker containers: https://

I forgot to mention, I also needed to install a more recent version of wget (1.21), again built from

Thank you for your suggestions! I will take it into account. Best, Diego El miércoles, 24 de mayo de

I suggest to open an issue on github for this and to address the author of the routine. From: cp2k@

Hi Use ATOMIC for SCF_GUESS The SZV basis sets are rather poor. Use the same EPS_SCF for inner and

That's something you have to adjust in VMD, ie you have to define the maximum distance between

Dear Matthew: good afternoon. Thank you for the kind reply. Indeed, the cut-of is too small. Thank

Hi you have to get your input first to correctly define your potential energy surface: - calling

Dear developers, sorry to bother. Please, forgive my lack of knowledge. Could you tell me what is the

Dear AkS The file name with path can be provided in input BASIS_SET_FILE_NAME Regards Marcella On

Hi Hana, Could you provide the input files? Thanks Peter On Tuesday, 16 May 2023 at 13:17:18 UTC-7

Thanks for the response, I have attached the relevant (I think) files for my geo_opt and energy jobs.

That's what I was thinking, Thanks Peter On Wednesday, 10 May 2023 at 00:37:34 UTC-7 Marcella

Hi there is no publication related to these potentials and basis sets available. I would suggest to

Dear users I wish to post a question concerning https://www.cp2k.org/howto:biochem_qmmm In the

Hi there, I was wondering whether there already is ready-to-use script/input file available to

Hi cp2k users, Does anybody know if ADMM basis sets for lanthanides are available? Thanks Alberto

Hi Matthias, Many thanks for the suggestion, I will carefully check my atomic coordinate. Please

OK, yes, seems to be an issue showing up with PULAY_MIXING and variable cell. (weirdly Broyden and