NBLOCK: Difference between revisions
No edit summary |
|||
(10 intermediate revisions by 3 users not shown) | |||
Line 1: | Line 1: | ||
{{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 | 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. | ||
---- | ---- | ||
In addition | In addition | ||
Line 8: | Line 8: | ||
*{{TAG|NBLOCK}} controls how often the kinetic energy is scaled if {{TAG|SMASS}}=-1. | *{{TAG|NBLOCK}} controls how often the kinetic energy is scaled if {{TAG|SMASS}}=-1. | ||
*After {{TAG|KBLOCK}}*{{TAG|NBLOCK}} main loops the averaged pair correlation function and DOS are written to the files {{ | *After {{TAG|KBLOCK}}*{{TAG|NBLOCK}} main loops the averaged pair correlation function and DOS are written to the files {{FILE|PCDAT}} and {{FILE|DOSCAR}} | ||
''Mind'': The CPU costs for these tasks are quite small, so use {{TAG|NBLOCK}}=1. | ''Mind'': The CPU costs for these tasks are quite small, so use {{TAG|NBLOCK}}=1. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|KBLOCK}} | {{TAG|KBLOCK}} | ||
{{sc|NBLOCK|Examples|Examples that use this tag}} | |||
---- | ---- | ||
[[Category:INCAR]][[Category:Dynamics]] | [[Category:INCAR]][[Category:Molecular Dynamics]] |
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.