A.
Thank you very much for reply.
Best wishes,
Kakha
E.A.Moore wrote:
-Original Message-
From: Kakhaber Jandieri [mailto:Kakhaber.Jandieri at physik.uni-marburg.de]
Sent: 06 July 2010 15:28
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Interstitial N-N pair in GaP supercell
Dear Wien2K users,
As I wrote in my previous letters, I am trying to minimize the atom
positions in GaP supercell where one of the P atoms is replaced by N-N
interstitial molecule.
I found some strange (in my opinion) behaviour of mini.
Apparently the convergence was achieved after 18 scf cycles
It is of course a normal behaviour for sturcture mininization.
You run a scf cycle; after 18 cycles it is converged, and the program
finds the forces on the atoms. Using the forces, the program mini will
move the atoms and the next scf cycle will start. Usually, this should
produce smaller
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
Dear Lyudmila,
My final goal is to study the influence of these interstitial structures
on the structural factor.
Of course, the lattice parameters will be changed and it will have the
influence on the structural factor along with influence of atom
displacements.
But, as far as I know, the
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
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
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.
Dear Kakhaber Jandieri Sir,
First of all I am sorry because I am
not able to answer your question instead of I am humbelly asking you a
question. 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
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
-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
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
...@physik.uni-marburg.de]
Sent: 04 July 2010 15:04
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Interstitial N-N pair in GaP supercell
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
13 matches
Mail list logo
