If you want to study a pair of interstitial N atoms, you must add two N atoms,
not replace P. Or if you are replacing P by two interstitial N atoms, you
remove one P and add two N at new positions.
Interstitial means the atoms are not on lattice sites.
If the reduced cell has 16 inequivalent at
Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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Dear Shamik,
"You have replaced one P atom by a pair of N atom.
I am interested to know that how do you able to replace one atom by two
atoms?"
I described in details the corresponding procedures in my reply to Swati
Chaudhury.
I already mentioned in this reply that I am not sure in the correctn
Dear Swati,
Thank you for advice, but I still want to clarify some questions:
"first of all I think you can't replace one atom by a pair of atoms".
My final goal is to obtain the relaxed atom positions in GaP supercell
where one of the P atoms is replaced by the interstitial pair of
Nitrogen-Ni
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.
Coul
Dear Wien2k users!
I am trying to minimize the GaP supercell with Nitrogen-Nitrogen interstitial
pair using
min -i 100 -s 10 -j 'run_lapw -p -I -i 40 -ec 0.001 -fc 1.0 -cc 0.001'
I constructed the supercell with 64 atoms and replaced one P atom by the pair
of interstitial N atoms.
After 16 cy
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 wrote:
> From: Kakhaber Jandieri
> Subject: [Wien] Interstitial N-N
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