How to simulate STACKING FAULT?

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dyc_2008 · #1 Post by **dyc_2008** » Mon Oct 10, 2011 5:48 am

Dear all,

How to simulate STACKING FAULT?

a. In some literature, I read that they add a vacuum gap into the supper-cell.
b. If there is no vacuum gap, but we set ISIF=3 in INCAR, then VASP can
relax the volume of the supper-cell.

Please somebody tell the difference between the two methods and which is more reasonable.

thank you very much

tlchan · #2 Post by **tlchan** » Thu Oct 13, 2011 5:16 am

(a) should be used for surfaces. For example, to study a stacking fault close to a surface. (b) should be used for studying stacking fault in the bulk.

dyc_2008 · #3 Post by **dyc_2008** » Thu Oct 13, 2011 5:22 am

thank you ，tlchan