[Wien] FeMn alloys

[Torsten Andersen]

Dear Dr. Ucgun,

1) you begin with, say, an Fe lattice.
2) Then you create a supercell big enough to allow for that if you 
substitute an Fe with a Mn you get a 9% Mn content (you need at least 11 
atoms in the unit cell).
3) This is a minimum structure that is highly ordered with respect to 
the Mn, so...
4) You use the newly created supercell as basis for another supercell, 
say 2x2x2 of what you created to get the 9% Mn content,
5) Then you have 8 Mn atoms you can move around "randomly".

The structure you make will always be periodic within the Wien2k code, 
so the more "random" you want it to be, the larger the supercell you 
have to create, so you can continue with

6a) repeat step 4, then you have 4096 Mn atoms you can move around, but 
that would require the 10000_atomfix program, so it probably gets too 
large for current versions of the code - and for current versions of 
hardware, so instead:

6b) enlarge the 8-Mn supercell from above in one or two directions only...

And... read the FAQ about supercells...

Best regards,
Torsten Andersen.

ercan uçgun wrote:
> Dear WIEN2k users, 
> I am working on Fe-%9Mn alloys. I have started with the structures of B1 and 
> B2. I have just put Fe atoms at 0,0,0 and Mn atoms 1/2,1/2,1/2. In those 
> structures is there any randomness? Actually in such a case what people do 
> normally if he/she has WIEN2k. Would someone explain me please how to start 
> calculations if there is no information about your structure? 
> Thanks in advance. 
> 
> 
> 
> ----------------------------------
> Yard. Doc. Dr. Ercan UCGUN
> Dumlupinar Universitesi
> Fen Edebiyat Fakultesi
> Fizik Bolumu Kutahya / TURKIYE
> 
> Dumlupinar University
> Department of Physics
> Kutahya / TURKEY
> ----------------------------------
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/