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SURFACE OXIDE CALCULATIONS - IDIPOL ?

Posted: Fri Apr 17, 2009 7:58 am
by jelenajelic
For the surface oxide slab calculations I have tried to do them in 3 ways:
1) with oxide layer only on one side of the slab (no mirror structure) with IDIPOL=3;
2) with mirror surface without IDIPOL
3) with mirror surface with IDIPOL=3.
I did not include LDIPOL=T in any of the calculations.
Results for the first two gives the similar results for the adsorption energy of the oxygen. Still I am not sure what approach is the right one.
Thanks

SURFACE OXIDE CALCULATIONS - IDIPOL ?

Posted: Sun May 03, 2009 12:14 am
by panda
What is the difference in 1) and 3)? How far apart are the surface energies? Probably 1) and 2) are the same method, since for surface calculations you only count 1/2 of the slab