[CP2K-user] [CP2K:17207] Best practices for large non periodic molecules

Marco Severi marcoseveri.c at gmail.com
Wed Jun 22 12:11:06 UTC 2022

Good morning, 

I am a fairly new CP2K user and I am trying to perform some calculations on 
a non-periodic molecular system of 657 atoms.  

I am writing because I do not fully understand which keywords I should use 
and I have the feeling I am doing some rookie mistakes.

At the moment I am trying to do some DFT calculations with the PBE 
functional and the dispersion correction. The molecule is about 35 Angstrom 
long and so I chose a 50x50x50 cell. The system is organometallic, contains 
8 Fe atoms and the BF4- counterions. I tried to use the DZVP basis set but 
I quickly reached 100GB of occupied memory, is it normal? I am using the 
preconditioner. I am using 5 grids with cutoff equal to 400 and rel_cutoff 
equal to 60. I tried to maintain all the other options as “default” as 
possible. I enclose the input and the output of the calculation. (I am 
aware that the attached example did not converge and that I can change the 
number of SCF iterations)

I would like to know if those options are adequate for the type of 
calculation I am performing and if there is room for any improvement in the 
efficiency or in the convergence, since this calculation seems to converge 
particularly slowly. Any help or reference will be greatly appreciated. 

Thanks in advance for your time and patience. 

Kind regards, 

Marco Severi 

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