NBLOCK: Difference between revisions

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*{{TAG|NBLOCK}} controls how often the kinetic energy is scaled if {{TAG|SMASS}}=-1.
*{{TAG|NBLOCK}} controls how often the kinetic energy is scaled if {{TAG|SMASS}}=-1.


*After {{TAG|KBLOCK}}*{{TAG|NBLOCK}} main loops the averaged pair correlation function and DOS are written to the files {{TAG|PCDAT}}  and {{TAG|DOSCAR}}
*After {{TAG|KBLOCK}}*{{TAG|NBLOCK}} main loops the averaged pair correlation function and DOS are written to the files {{FILE|PCDAT}}  and {{FILE|DOSCAR}}


''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.

Revision as of 22:48, 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


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