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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 .



N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at