LBLUEOUT: Difference between revisions
Vaspmaster (talk | contribs) (Created page with '{{TAGDEF|LBLUEOUT|.TRUE.{{!}}.FALSE.|.FALSE.}} Description: for {{TAG|LBLUEOUT}}=.TRUE., VASP writes output for the free-energy gradient calculation to the {{FILE|REPORT}}-file …') |
Vaspmaster (talk | contribs) No edit summary |
||
| Line 3: | Line 3: | ||
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 -Dtbdyn). | ||
---- | ---- | ||
If LBLUEOUT=.TRUE., the information needed to compute the free-energy gradient is written in the {{FILE|REPORT}}-file after each MD step ( | 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: | ||
>Blue_moon | >Blue_moon | ||
Revision as of 14:50, 23 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)