cp2k

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

Hello, I am attempting an optimization of bulk nickel in a 5x5x5 super cell. Nickel is supposed to be

Hi Jürg, I would appreciate your insights about the per-element cutoffs. See my previous email. Is it

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,

Hi JH, Thank you for your explanation. I will try to reduce the energy difference. Best, Kq Li 在2022年

Hi, Why the cell vectors in your POSCAR are different with your CP2K input file? Also it is not CUBIC

Hi, I ran a calculation using DFT+U and smearing in the SCF block and, well, it worked. I'm

Dear Matt, thank you for your explanations. I'll try than the UKS= .TRUE option. One question

Hey Matthias, Thanks a lot for your fast reply. I will try again with the missing correlation part.

Hi everyone, I have a simple question about the ACID_HYDRONIUM_DISTANCE which is implemented from the

I don't think it is possible at the moment. Looks like the Path Integral code can maybe accept

CP2K is just like any plane-wave code for 3D periodic electrostatics - the G=0 term is ignored -

Dear Cp2k group, I am trying to print both Hartree and xc as cube files. I am using &V_XC_CUBE

Dear Matthias, thank you for the help! вторник, 13 сентября 2022 г. в 12:55:31 UTC+3, Matthias Krack:

Dear Justin, please sent the output, ie in particular during the OT loop for better assistance.