[Wien] Interstitial N-N pair in GaP supercell

[Kakhaber Jandieri]

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-Nitrogen atoms.
To say truth, I am not sure in correctness of my approach but I did the
following:
Step1 - Using the program "supercell" I generated 2x2x2 supercell for
GaP containing 64 atoms
Step2 -  I construct a new supercell with 64  inequivalent atoms using
the positions obtained in Step1
Step3 -  I split one P atom in 2 atoms
Step4 -  I changed the atoms obtained in Step3 from P to N
Step5 -  I ran "x sgroup". It converted my "p" supercell with 65
inequivalent atoms into the "111_p-42m" supercell with 16 inequivalent atoms
Step6 - I ran the program "mini".

Could you advice me the correct way for constructing the supercell with
interstitial pair of  N-N atoms in  GaP matrix?


"Set 5% less RMT for all types of atoms instead of reduction of RMT of N
only and run mini"

In interstitial N-N pair the interatomic distance between N atoms might be significantly smaller then the distance between Ga and P atoms.

If instead of 2.0 I take 5% less RMT, then how cam I prevent the overlapping of spheres between the N atoms in the interstitial pair?


Beforehand thankfull,
Kakha 

 



swati chaudhury wrote:
> 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.
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>     
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>