NBLOCK: Difference between revisions
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{{TAGDEF|NBLOCK|[integer]|1}} | {{TAGDEF|NBLOCK|[integer]|1}} | ||
Description: | Description: After {{TAG|NBLOCK}} ionic steps the pair correlation function and the DOS are calculated | ||
and the ionic configuration is written to the {{FILE|XDATCAR}}-file. It is recommended to leave {{TAG|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 {{TAG|NBLOCK}} to say 10, to avoid large {{FILE|XDATCAR}}-files. | and the ionic configuration is written to the {{FILE|XDATCAR}}-file. It is recommended to leave {{TAG|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 {{TAG|NBLOCK}} to say 10, to avoid large {{FILE|XDATCAR}}-files. | ||
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Revision as of 08:42, 17 June 2019
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.
In addition
- 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.