[Wien] Interstitial N-N pair in GaP supercell

[swati chaudhury]

Hello,
    first of all I think you can't replace one atom by a pair of atoms.
Set 5% less RMT for all types of atoms instead of reduction of RMT of N only and run mini.
best wishes.
swati

--- On Sun, 4/7/10, Kakhaber Jandieri <Kakhaber.Jandieri at physik.uni-marburg.de> wrote:

> From: Kakhaber Jandieri <Kakhaber.Jandieri at physik.uni-marburg.de>
> Subject: [Wien] Interstitial N-N pair in GaP supercell
> To: wien at zeus.theochem.tuwien.ac.at
> Date: Sunday, 4 July, 2010, 5:17 PM
> In addition to my previous letter. 
> 
> I thought that may be the problem is in very large
> difference between the RMT(Ga,P)=2.0 and RMT (N)=1.0, but I
> cannot increase the RMT(N) because 
> of overlapping spheres and, on the other hand, I cannot
> decrease the RMT(Ga,P) because of charge leakage. 
> 
> 
> Could somebody advice the solution of this problem?
> 
> I will be extremely thankful for any suggestion.
> 
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