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 > >