NBLOCK: Difference between revisions
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== Related tags and articles == | == Related tags and articles == | ||
{{TAG|KBLOCK}} | [[PCDAT]], [[DOSCAR]], {{TAG|KBLOCK}} | ||
{{sc|NBLOCK|Examples|Examples that use this tag}} | {{sc|NBLOCK|Examples|Examples that use this tag}} | ||
Revision as of 08:23, 8 April 2022
NBLOCK = [integer]
Default: NBLOCK = 1
Description: After NBLOCK ionic steps the pair-correlation function and the DOS are calculated and the ionic configuration is written to the XDATCAR-file. It is recommended to leave NBLOCK to 1, since the computational overhead to determine the DOS and pair correlation function is minimal. Only for molecular dynamics simulations with many 1000 steps, it might be expedient to increase NBLOCK to say 10, to avoid large XDATCAR-files.
In addition
- After KBLOCK*NBLOCK ionic steps the averaged pair correlation function and DOS are written to the files PCDAT and DOSCAR. The internal accumulators are reset, and after another KBLOCK*NBLOCK steps the new averaged quantities are written out.
Mind: The CPU costs for these tasks are quite small, so use NBLOCK=1, except when you apply machine-learned force fields. In that case, you might try to increase NBLOCK to 10 to decrease the computational load.