NBLOCK and KBLOCK-tag

NBLOCK= [integer] $\qquad$ KBLOCK= [integer]

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-filei . In addition NBLOCK controls how often the kinetic energy is scaled if SMASS=-1 (see section 6.30).

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 .