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

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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

Example Calculations using this Tag

liquid Si, vibrational frequencies of CO on Ni 111 surface

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