how can add the dipole layer,thanks

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dengfenglicqupt · #1 Post by **dengfenglicqupt** » Mon Jul 09, 2007 3:17 am

we often see the following words in the computation method: in order to compensate for the dipole moment of the asymmetric slab an artifical dipole layer was simulated in the vacuum region between two adjacent slabs, its dipole moment being adjusted self-consistently in order to match that of the slab, I am calculating about the adsorption on the dipole surface. who can tell me how the artifical dipole layer was added. take the GaAs surface for example, the unit cell was consisted of seven layer, Ga As Ga AS Ga As Ga.

dengfenglicqupt · #2 Post by **dengfenglicqupt** » Wed Jul 11, 2007 12:32 pm

I think the dipole layer may not be discussed if the unit cell was consisted of seven layer. but if the six layer of unit cell was studied, ie, Ga As Ga As Ga As. the dipole effect existed, how to add the dipole layer ? the IDIPOL tags was controled in the INCAR or the mirror layer was added in the POSCAR?

#3 Post by **admin** » Sun Jul 15, 2007 6:50 pm

simply set IDIPOL=3

dengfenglicqupt · #4 Post by **dengfenglicqupt** » Thu Jul 19, 2007 2:06 pm

thanks,　