too many layers

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apple · #1 Post by **apple** » Thu Apr 28, 2011 4:26 pm

hi,
when creating a supercell for surface calculations, is there such a thing as "too many" layers of bulk? I know that an inadequate number of layers is bad, but what about too many layers? Is it only the computational cost that we have to worry about or is there something else like possible large dipole in the supercell?
Can someone comment, please.
Thanks.

#2 Post by **admin** » Wed May 11, 2011 6:03 pm

no, there is no limit to the number of atoms (or layers), except your computing power. Of course the dipole moment grows with the slab thickness (if the surfaces are not equivalent), but this can be corrected using dipole corrections (please have a look in the manual).

apple · #3 Post by **apple** » Fri May 13, 2011 7:29 pm

Thank you for replying to my question.