Atom in Electric Field
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TAT
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Atom in Electric Field
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.
Last edited by TAT on Thu Aug 02, 2007 7:57 pm, edited 1 time in total.
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admin
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Atom in Electric Field
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
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
Last edited by admin on Fri Aug 03, 2007 9:08 am, edited 1 time in total.
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TAT
- Newbie
- Posts: 39
- Joined: Thu Aug 02, 2007 7:28 pm
- License Nr.: 691 5-1
Atom in Electric Field
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?
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?
Last edited by TAT on Fri Aug 03, 2007 4:00 pm, edited 1 time in total.