Hi dear developers and users
I used ATAT code interfacing with VASP. I know ATAT can run a static calculation after the geometry relaxation completed, simply by specifying ‘DOSTATC’ in vasp.wrap. Now, I want to do a different ‘static’ calculation after relaxation (i.e. adding some new tags in INCAR.static) by specify ‘DOSTATIC’. I think I need to modify the code a little bit and then recompile it. But I am not sure what files I need to modify.
I think, at least, I need to add these new tags to the last few sentences of ezvasp file in ‘atat\glue\vasp’ directory. Like this:
if ($?dostatic) then
foreach file (INCAR POSCAR OSZICAR OUTCAR CONTCAR KPOINTS vasp.out)
cp -f file {file}.relax
end
cp -f CONTCAR POSCAR
cat INCAR.relax |
grep -v -i ismear |
grep -v -i isigma |
grep -v -i nsw |
grep -v -i ibrion |
grep -v -i isif >! INCAR
echo ISMEAR=-5 >>! INCAR
echo IBRION=-1 >>! INCAR
echo ISIF=2 >>! INCAR
echo NEW_TAGS >>! INCAR <----------------- add new tags here.
echo | $VASPCMD >&! vasp.out
endif
foreach file (INCAR POSCAR OSZICAR OUTCAR CONTCAR KPOINTS vasp.out DOSCAR)
cp -f file {file}.static
end
endif
Is that right? Is ‘ezvasp’ the only file to define the ‘DOSTATIC’ tag? Or, are there any other files I need to modify?
Any reply would be greatly appreciated.