NBLOCK

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

NBLOCK controls how often the kinetic energy is scaled if SMASS=-1.

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.

Related Tags and Sections

KBLOCK

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