how can add the dipole layer,thanks

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dengfenglicqupt

how can add the dipole layer,thanks

#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.
Last edited by dengfenglicqupt on Mon Jul 09, 2007 3:17 am, edited 1 time in total.

dengfenglicqupt

how can add the dipole layer,thanks

#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?
Last edited by dengfenglicqupt on Wed Jul 11, 2007 12:32 pm, edited 1 time in total.

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how can add the dipole layer,thanks

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

simply set IDIPOL=3
Last edited by admin on Sun Jul 15, 2007 6:50 pm, edited 1 time in total.

dengfenglicqupt

how can add the dipole layer,thanks

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

thanks, 
Last edited by dengfenglicqupt on Thu Jul 19, 2007 2:06 pm, edited 1 time in total.

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