LBLUEOUT

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).

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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

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