[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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