LBLUEOUT: Difference between revisions
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>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 == | ||
Revision as of 08:17, 19 July 2022
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