Comments (1)
Hi, it seems that lines 401–27 in solvation.F
deals with the cavity, and the statement to write epsilon
to the EPS
file is usually disabled with an #ifdef debugsol
clause. Hence I think you can either:
-
Rebuild VASP + VASPsol with
-Ddebugsol
passed to the preprocessor along with the other-D
flags, hence activating the debug switch. That requires minimal change to the code itself (only to theCPP_OPTIONS
in themakefile.include
), but also has the side effect of always writing saidEPS
file, along with the adjacentKAPPA2
file. Depending on your disk space limit this may or may not be acceptable since these are all rather chonky volumetric files. -
Patch the
solvation.F
source code to add your own customizedlogical
flag, sayLEPS
, to theINCAR
specifying whether to write theEPS
file; then again rebuild VASP + VASPsol. See lines 3068–9 for an example – theRDATAB()
subroutine defined in the VASP source is used to read inLRHOB
flag defined byVASPsol
. Since the flag only occurs and is parsed here, and doesn't otherwise interfere with other parts of VASP, I think you can safely adapt the snippet to define, read in, and manipulate arbitraryINCAR
flags, provided that they don't clash with existing ones.
Unfortunately I don't think there's a way around a rebuild, which of course will require access to the VASP source code (plus some elbow grease).
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