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7.18 NBLOCK and KBLOCK-tag

 

displaymath4555

Default
NBLOCK = 1
KBLOCK = NSW

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 (see section 7.27).

Mind: The CPU costs for these tasks are quite small so use NBLOCK=1.

After KBLOCK*NBLOCK main loops the averaged pair correlation function and DOS are written to the files PCDAT and DOSCAR.



MASTER USER VASP
Mon Mar 29 10:38:29 MEST 1999