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
How to simulate STACKING FAULT?
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How to simulate STACKING FAULT?
Last edited by dyc_2008 on Mon Oct 10, 2011 5:48 am, edited 1 time in total.
How to simulate STACKING FAULT?
(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.
Last edited by tlchan on Thu Oct 13, 2011 5:16 am, edited 1 time in total.
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How to simulate STACKING FAULT?
thank you ,tlchan
Last edited by dyc_2008 on Thu Oct 13, 2011 5:22 am, edited 1 time in total.