LBLUEOUT: Difference between revisions
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{{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 -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]]). | ||
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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 MD step ({{TAG|MDALGO}}=1 {{!}} 2), check the lines after the header: | ||
Revision as of 13:46, 28 April 2014
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)