NBLOCK

NBLOCK = [integer]
Default: NBLOCK = 1 

Description: after NBLOCK ionic steps the pair correlation function and the DOS are calculated and the ionic configuration is written to the XDATCAR-file. It is recommended to leave NBLOCK to 1, since the computational overhead to determine the DOS and pair correlation function is minimal. Only for molecular dynamics simulations with many 1000 steps, it might be expedient to increase NBLOCK to say 10, to avoid large XDATCAR-files.

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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

Examples that use this tag

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