Adding a charge?

Message

Jiaye Li · #1 Post by **Jiaye Li** » Thu Oct 09, 2008 4:01 am

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

Jiaye Li · #2 Post by **Jiaye Li** » Thu Oct 09, 2008 4:08 am

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

forsdan · #3 Post by **forsdan** » Thu Oct 09, 2008 5:49 am

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>

Jiaye Li · #4 Post by **Jiaye Li** » Thu Oct 16, 2008 7:45 am

Thanks