[Wien] Interstitial N-N pair in GaP supercell

[Lyudmila V. Dobysheva]

> Here is the "correct" structure file:

Dear Kakha,

I'd first make optimization of the cell parameters: the inserted 2 N atoms 
instead of P should certainly expand the lattice in one direction, and maybe 
reduce, maybe also expand in the two other directions. So, you'll receive 
different c and a=b  (according to your struct file given).
I am sure that after this you'll have a liitle more space for N atoms and 
further optimization of the atoms position may be possible. If it 
is not enough, than you should really decrease the Rmt's and, in order to 
avoid the leakage from core, insert some core levels into the valence 
basis. 10 Ry which you have mentioned is rather usual  as a limit for the 
separation in such calculations.

Best wishes
Lyudmila Dobysheva
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