BORN EFFECTIVE CHARGES
Posted: Tue Sep 29, 2020 9:44 am
If I get a born effective charge:
BORN EFFECTIVE CHARGES (including local field effects)
------------------------------------------------------
ion 1
1 2.98061 0.03000 0.00000
2 -0.04000 2.98061 0.00000
3 0.00000 -0.00000 2.95148
when the displacement of the first ion is (0.01, 0.0, 0.0),is the dipole moment 0.0003 or -0.0004?
BORN EFFECTIVE CHARGES (including local field effects)
------------------------------------------------------
ion 1
1 2.98061 0.03000 0.00000
2 -0.04000 2.98061 0.00000
3 0.00000 -0.00000 2.95148
when the displacement of the first ion is (0.01, 0.0, 0.0),is the dipole moment 0.0003 or -0.0004?