Hi dear' vasp users,
Just a simple question... Why my adatom is precipited inside my surface (100), but in my surface (111) the adsorption is normal? I don't know what happening because I'm using the same parameters in both calculations... Some recommendations?
Thank you in advance,
Danith...
Why my adatom is precipited inside my surface?
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danith
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Why my adatom is precipited inside my surface?
Last edited by danith on Mon Jan 07, 2013 11:11 am, edited 1 time in total.
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admin
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Why my adatom is precipited inside my surface?
usually 100 surfaces are more 'open' than the close-packed 111 surfaces.
Maybe your adatom just jumped across the surface layer during one of your relaxation steps (either because there is no energy barrier to do so, or because the trial step of one of your ionic relaxation runs was too large..) You can check
1) the energy barrier by doing a NEB calculation
2) prevent too large trial step widths by choosing a safe relaxation algorithm and decreasing POTIM.
Maybe your adatom just jumped across the surface layer during one of your relaxation steps (either because there is no energy barrier to do so, or because the trial step of one of your ionic relaxation runs was too large..) You can check
1) the energy barrier by doing a NEB calculation
2) prevent too large trial step widths by choosing a safe relaxation algorithm and decreasing POTIM.
Last edited by admin on Wed Jan 30, 2013 4:30 pm, edited 1 time in total.