After successfully obtaining the optimized geometry for an isolated molecule (using IDIPOL=4), the following output was obtained in OUTCAR:
DIPCOR: dipole corrections for dipol
direction 1 min pos 71, direction 2 min pos 37, direction 3 min pos 21,
dipolmoment -29.521887 -6.544539 -0.011551 electrons x Angstroem
Tr[quadrupol] -88.857143
So, the dipole is directed in direction 1......the question is what are directions 1,2 and 3? Are these the Lattice vectors?
Also what is "min pos 71" as in "direction 1 min pos 71"?
Can someone please guide or help me figure this out?
Thanks!
Dipole moments- confirm?
Moderators: Global Moderator, Moderator
-
neeti
- Newbie
- Posts: 5
- Joined: Wed Sep 28, 2005 2:20 pm
Dipole moments- confirm?
Last edited by neeti on Tue Feb 21, 2006 12:56 am, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Dipole moments- confirm?
yes, the triplet refers to x, y and z.
the "min pos 71..." : says that the minimum of a yz-planar average of the charge density (plane normal to the x-direction) is found on on FFT-gridpoint (NGXF) nr.71.
the "min pos 71..." : says that the minimum of a yz-planar average of the charge density (plane normal to the x-direction) is found on on FFT-gridpoint (NGXF) nr.71.
Last edited by admin on Tue Feb 21, 2006 10:55 am, edited 1 time in total.