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too many layers

Posted: Thu Apr 28, 2011 4:26 pm
by apple
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.

too many layers

Posted: Wed May 11, 2011 6:03 pm
by admin
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).

too many layers

Posted: Fri May 13, 2011 7:29 pm
by apple
Thank you for replying to my question.