NBLOCK: Difference between revisions
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''Mind'': The CPU costs for these tasks are quite small, so use {{TAG|NBLOCK}}=1. | ''Mind'': The CPU costs for these tasks are quite small, so use {{TAG|NBLOCK}}=1. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|KBLOCK}} | {{TAG|KBLOCK}} | ||
Revision as of 22:47, 29 March 2011
NBLOCK = [integer]
Default: NBLOCK = 1
Description: after NBLOCK ionic steps the pair correlation function and the DOS are calculated and the ionic configuration will be written to the XDATCAR-file
In addition
- After KBLOCK*NBLOCK main loops the averaged pair correlation function and DOS are written to the files PCDAT and DOSCAR
Mind: The CPU costs for these tasks are quite small, so use NBLOCK=1.