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 {{ | *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
- 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.