LBLUEOUT: Difference between revisions

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{{TAGDEF|LBLUEOUT|.TRUE.{{!}}.FALSE.|.FALSE.}}
{{TAGDEF|LBLUEOUT|.TRUE.{{!}}.FALSE.|.FALSE.}}


Description: for {{TAG|LBLUEOUT}}=.TRUE., VASP writes output for the free-energy gradient calculation to the {{FILE|REPORT}}-file (in case VASP was compiled with [[Precompiler_flags|-Dtbdyn]]).
Description: for {{TAG|LBLUEOUT}}=.TRUE., VASP writes output for the free-energy gradient calculation to the {{FILE|REPORT}} file (in case VASP was compiled with [[Precompiler_flags|-Dtbdyn]]).
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If LBLUEOUT=.TRUE., the information needed to compute the free-energy gradient is written in the {{FILE|REPORT}}-file after each MD step ({{TAG|MDALGO}}=1 {{!}} 2), check the lines after the header:
If LBLUEOUT=.TRUE., the information needed to compute the free-energy gradient is written in the {{FILE|REPORT}} file after each molecular-dynamics step ({{TAG|MDALGO}}=1 {{!}} 2), check the lines after the header:


  >Blue_moon
  >Blue_moon
         lambda        |z|^(-1/2)      GkT          |z|^(-1/2)*(lambda+GkT)
         lambda        |z|^(-1/2)      GkT          |z|^(-1/2)*(lambda+GkT)


== Related Tags and Sections ==
For the theory of the blue-moon ensemble we refer to [[Blue-moon ensemble|here]].
{{TAG|MDALGO}}
 
== Related tags and articles ==
{{TAG|IBRION}}, {{TAG|MDALGO}}, {{TAG|ICONST}}, [[Blue-moon ensemble]], [[Slow-growth approach]]


{{sc|LBLUEOUT|Examples|Examples that use this tag}}
{{sc|LBLUEOUT|Examples|Examples that use this tag}}
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[[Category:INCAR tag]][[Category:Molecular Dynamics]]
[[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]]

Latest revision as of 14:13, 16 October 2024

LBLUEOUT = .TRUE.|.FALSE.
Default: LBLUEOUT = .FALSE. 

Description: for LBLUEOUT=.TRUE., VASP writes output for the free-energy gradient calculation to the REPORT file (in case VASP was compiled with -Dtbdyn).


If LBLUEOUT=.TRUE., the information needed to compute the free-energy gradient is written in the REPORT file after each molecular-dynamics step (MDALGO=1 | 2), check the lines after the header:

>Blue_moon
       lambda         |z|^(-1/2)      GkT           |z|^(-1/2)*(lambda+GkT)

For the theory of the blue-moon ensemble we refer to here.

Related tags and articles

IBRION, MDALGO, ICONST, Blue-moon ensemble, Slow-growth approach

Examples that use this tag