[CP2K-user] converge cutoff and rel-cutoff

[Mozhdeh]

Dear users and developers

I am working on a MOF unit cell with about 400 atoms. do you see any 
strange trend in my results of converging cutoff and rel_cutoff of the 
plane wave? Does used Gaussians are sufficient for this calculation 
accuracy in your opinion?

# REL_CUTOFF = 60
# Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on 
grid 3 | NG on grid 4
     50.00  -3074.3304056203  185320   14960      16       0
    100.00  -3103.5347875154  155364   40388    4528      16
    150.00  -3098.3189289781  126309   59011   14960      16
    200.00  -3098.3230581754   94113   76643   28604     936
    250.00  -3098.3190029208   82973   77287   39100     936
    300.00  -3098.3205678943   66425   88939   40388    4544
    350.00  -3098.3241816423   62249   83951   49536    4560
    400.00  -3098.3241819088   57870   78920   52786   10720
    450.00  -3098.3240178797   57406   68903   59011   14976
    500.00  -3098.3240177962   45520   65333   70051   19392
    550.00  -3098.3233153455   43080   51685   76779   28752
    600.00  -3098.3233402219   36208   57905   76643   29540
    650.00  -3098.3236938350   35712   55725   75143   33716
    700.00  -3098.3236939550   34080   53549   74703   37964
    750.00  -3098.3234989335   34080   48893   77287   40036
    800.00  -3098.3235473165   32608   44214   83430   40044
    850.00  -3098.3235473820   28592   39613   88015   44076
    900.00  -3098.3234364004   26736   39689   88939   44932
    950.00  -3098.3235028712   25584   39753   88227   46732
   1000.00  -3098.3235028824   25168   39409   86415   49304

# CUTOFF = 800
# Rel Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on 
grid 3 | NG on grid 4
     10.00  -3101.5009582409       0    8200   36000  156096
     20.00  -3098.3568961972     664   31944   44214  123474
     30.00  -3098.3463509554    8200   36000   57589   98507
     40.00  -3098.3235735339   24232   33638   78920   63506
     50.00  -3098.3235491862   25584   39497   87587   47628
     60.00  -3098.3235473165   32608   44214   83430   40044
     70.00  -3098.3235470711   34080   54813   77671   33732
     80.00  -3098.3235470711   36208   57905   76643   29540
     90.00  -3098.3235470705   44200   57589   79115   19392
    100.00  -3098.3235470641   49952   68973   63643   17728

so cutoff=800 Ry and rel_cutoff=70 .

Thanks in advance.

 
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