NBLOCK: Difference between revisions

Revision as of 22:45, 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

NBLOCK controls how often the kinetic energy is scaled if SMASS=-1.

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

KBLOCK

Contents

Revision as of 16:17, 10 February 2011 (view source) Mmars (talk \| contribs) No edit summary ← Older edit		Revision as of 22:45, 29 March 2011 (view source) Mmars (talk \| contribs) No edit summary Newer edit →
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:~~Molecular~~ Dynamics]]		[[Category:INCAR]][[Category:Dynamics]]