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how to calculate dipole moment

Posted: Sun Mar 04, 2007 9:06 am
by lanjh
hi, I want to calculate the dipole moment of a slab with idipol=3, is it rational if I freeze the bottom three layers during optimization?
another question, my slab has totally five layers, is it enough for Rh and Pt slabs?

how to calculate dipole moment

Posted: Thu Mar 08, 2007 10:03 am
by admin
1) depends on the overall number of layers and on the specific relaxation behavior of your system
2) please make convergence tests.