[CP2K-user] PBE0-D3 MD problem with HF module

Vladimir Rybkin rybk... at gmail.com
Tue Apr 2 09:26:09 UTC 2019

Dear Brandon,

first you should add the following line to your &INTERACTION_POTENTIAL 
T_C_G_DATA ./t_c_g.dat

The file t_c_g.dat is in the /data.

Second, and the main, HF exchange calculations are expensive and memory 
consuming. It is very likely that you run out of memory. I see you are 
using only 24 MPI processes and one thread, which is likely not enough to 
run HFX even with ADMM.



воскресенье, 31 марта 2019 г., 23:27:34 UTC+2 пользователь Brandon Meza 
Gonzalez написал:
> Hi, cp2k users:
> I was suffering problems in HF module in the input that I show you, using 
> the Poisson resolutor (xyz). 
> I was able to run the MD simulations without the HF module and the job 
> continues running, but when I implement HF in order to describe the system 
> through PBE0 the calculation crashes. 
> Is there a solution or recommendation for this problem?
> Best regards,
> Brandon
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