NBLOCK: Difference between revisions
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== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|KBLOCK}} | {{TAG|KBLOCK}} | ||
== Example Calculations using this Tag == | == Example Calculations using this Tag == | ||
Revision as of 15:32, 15 February 2017
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.
Related Tags and Sections
Example Calculations using this Tag
liquid Si, vibrational frequencies of CO on Ni 111 surface