LBLUEOUT: Difference between revisions
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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]]). | ||
---- | ---- | ||
If LBLUEOUT=.TRUE., the information needed to compute the free-energy gradient is written in the {{FILE|REPORT}} | 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) | ||
For the theory of the blue-moon ensemble we refer to [[Blue-moon ensemble|here]]. | |||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|IBRION}}, {{TAG|MDALGO}}, {{TAG|ICONST}}, [[Blue moon ensemble]], [[Slow-growth approach]] | {{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}} | ||
---- | ---- | ||
[[Category:INCAR tag | [[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