how to calculate dipole moment

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lanjh · #1 Post by **lanjh** » Sun Mar 04, 2007 9:06 am

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？

#2 Post by **admin** » Thu Mar 08, 2007 10:03 am

1) depends on the overall number of layers and on the specific relaxation behavior of your system
2) please make convergence tests.