Charge on the dangling bonds

Message

des · #1 Post by **des** » Mon Jan 23, 2006 11:11 pm

Hello ,
Could anyone please tell me how I add or specify a charge say +1 or -1 on the dangling bonds , on the surface calculations? I would appreciate
Thank you

<span class='smallblacktext'>[ Edited ]</span>

#2 Post by **admin** » Thu Jan 26, 2006 2:43 pm

charges cannot be localized like this in periodic systems. If you exactly know which state is attributed to the dangling bond, you may try to set NELECT and the occupancies with FERWE, but mind that FERWE has to be set explicitely for each state (band, kpoint). I wonder whether this makes sense.

des · #3 Post by **des** » Thu Feb 02, 2006 10:51 pm

Well, I wanted to do some calculations (band gap, Fermi energy, density of states etc ) on n-type and p-type doped surface, on dangling bond. That is my aim. Ya your advice sounds good for me. But I want to make sure to add these things if it works well. And the problem is how to specify FERWE in the INCAR file for large system ( band and kpoint )
Thank you
<span class='smallblacktext'>[ Edited Fri Feb 03 2006, 01:20AM ]</span>

#4 Post by **admin** » Tue Feb 07, 2006 11:29 am

first of all have you tried to set NELECT explicitely and have a look where the extra charge is localized (if it is localized at all) when self-consistent charge distribution is reached?