LBLUEOUT: Difference between revisions
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lambda |z|^(-1/2) GkT |z|^(-1/2)*(lambda+GkT) | lambda |z|^(-1/2) GkT |z|^(-1/2)*(lambda+GkT) | ||
== Related | == Related tags and articles == | ||
{{TAG|MDALGO}} | {{TAG|MDALGO}} | ||
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[[Category:INCAR tag]][[Category:Molecular | [[Category:INCAR tag]][[Category:Molecular dynamics]] | ||
Revision as of 14:04, 7 April 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 MD step (MDALGO=1 | 2), check the lines after the header:
>Blue_moon
lambda |z|^(-1/2) GkT |z|^(-1/2)*(lambda+GkT)