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Atom in Electric Field
Posted: Thu Aug 02, 2007 7:57 pm
by TAT
Hi, I am wondering if it is possible to rotate a molecule in presence of EField using EFIELD. If possible what are possible tags I should work around with. Any help will be highly appreciated.
Atom in Electric Field
Posted: Fri Aug 03, 2007 9:08 am
by admin
I am not sure if I understand your question correctly..
please
1) set EFIELD= ...
IDIPOL=4
LDIPOL=.true.
IBRION=-1
in INCAR
2) generate a set of POSCAR files with the (fixed) coordinates corresponding to the rotation angles of the molecules
3) check the TOTEN vs. rotation angle behaviour for the different geometries
Atom in Electric Field
Posted: Fri Aug 03, 2007 4:00 pm
by TAT
Many thanks for replying. in one of the posts
http://cms.mpi.univie.ac.at/vasp-forum/ ... c.php?4.90
it is mentioned that IDIPOL determines the EField direction. and IDIPOL = 4 calculates dipole moment in all directions. So what will be my direction of field in this case, in direction of all 3 lattice vectors? How do I do if I require E field of different magnitudes just along two lattice vectors?