LBLUEOUT: Difference between revisions
| Line 12: | Line 12: | ||
== 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]] | ||
[[Constrained molecular dynamics]] | |||
{{sc|LBLUEOUT|Examples|Examples that use this tag}} | {{sc|LBLUEOUT|Examples|Examples that use this tag}} | ||
Latest revision as of 13:28, 28 May 2026
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
Constrained molecular dynamics