LBLUEOUT: Difference between revisions

From VASP Wiki
No edit summary
Line 1: Line 1:
{{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]]).
----
----
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

Revision as of 08:06, 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)

Related tags and articles

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

Examples that use this tag