NBLOCK: Difference between revisions
(Created page with '{{TAGDEF|NBLOCK|[integer]|1}} Description: after {{TAG|NBLOCK}} ionic steps the pair correlation function and the DOS are calculated and the ionic configuration will be written…') |
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Description: after {{TAG|NBLOCK}} ionic steps the pair correlation function and the DOS are calculated | Description: after {{TAG|NBLOCK}} ionic steps the pair correlation function and the DOS are calculated | ||
and the ionic configuration will be written to the XDATCAR-file | and the ionic configuration will be written to the {{FILE|XDATCAR}}-file | ||
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In addition | In addition | ||
Revision as of 16:17, 10 February 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.