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Dear all

Could anyone tell me how to add a certain charge to a surface model? For example, I want to calculate a positively charged surface(+1), which flag should be added into INCAR?

Thanks

I know "NELECT" may help, but how can I get the original number of electrons for my surface model?

You can obtain the original number of electrons in two ways:

1. You simply run a uncharged simulation without NELECT and then search for the NELECT flag in the OUTCAR file.

2. At the 2nd row in each POTCAR-file the number of valence electrons used for that species is written. Just look up the number for each atom type and then take into account how many atoms you have of each kind.

Cheers
/Dan


<span class='smallblacktext'>[ Edited Thu Oct 09 2008, 07:52AM ]</span>

Thanks