[CP2K-user] [CP2K:18646] About cutoff benchmarking in Cerium(III) chloride

[Aditya Goyal]

Dear CP2K users,
I'm trying to simulate a molten cerium chloride system with 40CeCl3 
molecules. Before performing any extensive calculation, I'm trying to 
benchmark the cutoff energy used in the DFT section by performing 
single-point energy calculations. I'm using DZVP basis sets for Ce & Cl 
with PBE functional by taking 800 Ry as a benchmark for comparison. 

For a Relative cutoff of 60 Ry 
Cutoff          Energy(Ha)               Delta E (kJ/mol) wrt. 800 Ry
350 Ry -3357.32389476218      3.61119311934135
550 Ry -3357.3063307436      49.7255239006927
600 Ry -3357.27607335904     129.166287063426
650 Ry -3357.28237568966     112.619518020088
700 Ry -3357.31280473755      32.7280527853891
750 Ry -3357.31982535559      14.2954201205428
800 Ry -3357.32527019281       0.00000000000000

Similarly, For a Relative cutoff of 100 Ry
Cutoff          Energy(Ha)               Delta E (kJ/mol) wrt. 800 Ry
350 Ry -3357.31559413633    -49.9141589061937
550 Ry -3357.3107413093    -37.1730615379035
600 Ry -3357.29750596273      -2.42365911922866
650 Ry -3357.33819509308    -109.252970852155
700 Ry -3357.32224091494     -67.3652761456795
750 Ry -3357.30040482541     -10.0346230856023
800 Ry -3357.29658283985      0.00000000000000

So, I'm not finding a convergence of energy or any particular trend at any 
cutoff (for both relative cutoff cases). Can anyone suggest some parameter 
changes that may be used to achieve convergence? Any help would be 
appreciated. 

Regards
Aditya



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