cp2k

Hi as you can see in the header of the file, this code is almost 20 years old. The original version

Hi cp2k users, I would like to address a concern which i came through recently when my cp2k program

Quick update. I have been using Davidson, which has helped a bit. Also consider &XC_GRID with

Hi Matthias Thanks. Happy to provide: Running with Piz Daint 2 gpu nodes: Intel Xeon E5-2690 v3 @

Hi Matthew, Unfortunately, there's no single way to determine the best MPI/OpenMP load. It is

Dear Marcella, Thanks very much for you opinions. I checked the structures and monitored the dynamics

Dear Matthias, Million thanks for your kind help. I can confirm that eventually everything works

Hello, Recently my code Multiwfn (http://sobereva.com/multiwfn) has supported calculating hole and

Dear Dr. Hutter: good afternoon. thank you very much for the kind reply and the instructions. I will

Hi you can set the D3(BJ) scaling parameters in the input: FORCE_EVAL / DFT / XC / VDW_POTENTIAL /

Dear Matthias, Noam, Thanks a lot for your response and directions. Robert On Sunday, May 15, 2022 at

Thank you so much! that did the trick. On Friday, May 13, 2022 at 12:03:40 AM UTC-5 Matthias Krack

Dear Mozhdeh sometimes, it is impossible to answer because CP2K cannot do everything. It cannot do

Hi Matthias, Great! Thanks for the help. Best, Raghav Saxena On Friday, 13 May 2022 at 11:52:22 UTC-4

Dear Matthew I am not a purist of basis set and as long as relevant properties as the representation

Hello everyone, I am inclined to think that this is an actual issue - I could reproduce the reported

Hi Unfortunately, it seems that no such option is available. If you have access to the CP2K source

Dear Matthias, I would like to apologize for my late response because that the gmail cannot be

Hello CP2K community! I am trying to run some initial minimization for a small solvent system, and I

Hello Dries, Thanks for your tutorial! Could you please comment on changing ZERO LJ parameters to

hello every one, I am trying to install CP2K for qm/mm caculation with gromacs, after Cp2k

OT may be running into trouble with Cu. For metals, it is not recommended. However, this is a

Hi, I noticed that NOTCONV_STOPALL only terminates molecular dynamic simulation, but geometry

Hi, Kai, I think eclectic field with 10 Hartree/e/Bohr is 514 V/Angstrom. But I guess this is

Might need to increase the rel_cutoff proportionally with the cutoff? On Tuesday, 10 May 2022 at 10:

I think that you'll have to remove the &PBE_HOLE_T_C_LR section for TDDFPT calculation at the

Hello, You have to download cp2k-9.1.tar.bz2 file (not the source file) as described at: https://

Dear Marcella Thank you very much for your help. I've watched some of your lectures on youtube

Hi Wannier centers are calculated 'inside' the simulation cell. They don't move outside

Thank you so much again for your help. On Monday, May 9, 2022 at 1:23:49 PM UTC+4:30 jgh wrote: Hi