[CP2K-user] Choosing CUTOFF and REL_CUTOFF from given data

Rizwan Nabi rizwan... at gmail.com
Thu May 13 20:43:14 UTC 2021

```Hi CP2k Users,
Can anyone tell me how can we say CUTOFF is 250Ry and REL_CUTOFF is 60Ry
from the given data?

# 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   -32.3795329864    5048    5432      16       0
100.00   -32.3804557631    2720    5000    2760      16
150.00   -32.3804554850    2032    3016    5432      16
200.00   -32.3804554982    1880    2472    3384    2760
250.00   -32.3804554859     264    4088    3384    2760
300.00   -32.3804554843     264    2456    5000    2776
350.00   -32.3804554846      56    1976    5688    2776
400.00   -32.3804554851      56    1976    3016    5448
450.00   -32.3804554851       0    2032    3016    5448
500.00   -32.3804554850       0    2032    3016    5448

# CUTOFF = 250
# Rel Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on
grid 3 | NG on grid 4
10.00   -32.3902980020       0       0    2032    8464
20.00   -32.3816384686       0     264    4088    6144
30.00   -32.3805115576       0    2032    3016    5448
40.00   -32.3805116025      56    1976    3016    5448
50.00   -32.3804555002     264    2456    5000    2776
60.00   -32.3804554859     264    4088    3384    2760
70.00   -32.3804554859    1880    2472    3384    2760
80.00   -32.3804554859    1880    2472    3384    2760
90.00   -32.3804554848    2032    3016    5432      16
100.00   -32.3804554848    2032    3016    5432      16

Regards
Rizwan

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