NBLOCK

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Revision as of 15:32, 15 February 2017 by Karsai (talk | contribs)

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


Example Calculations using this Tag

liquid Si, vibrational frequencies of CO on Ni 111 surface


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