NBLOCK: Difference between revisions
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{{sc|NBLOCK|Examples|Examples that use this tag}} | {{sc|NBLOCK|Examples|Examples that use this tag}} | ||
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[[Category:INCAR]][[Category:Molecular Dynamics]] | [[Category:INCAR]][[Category:Molecular Dynamics]] | ||
Revision as of 10:29, 19 April 2019
NBLOCK = [integer]
Default: NBLOCK = 1
Description: after NBLOCK ionic steps the pair correlation function and the DOS are calculated and the ionic configuration is written to the XDATCAR-file. It is recommended to leave NBLOCK to 1, since the computational overhead to determine the DOS and pair correlation function is minimal. Only for molecular dynamics simulations with many 1000 steps, it might be expedient to increase NBLOCK to say 10, to avoid large XDATCAR-files.
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.