[Wien] Solid Solution Structure Generation in Wien2k and PHONON

[Rocquefelte]

Dear Suddhasattwa,

Is it really the purpose of the Wien-list to answer to so many questions 
which are both related to code problems and scientific problems?
In my point of view you are overpassing a reasonnable use of the 
wien-list. If I was in your situation I would certainly think about 
different options:
- to follow the next WIEN2k workshop (it will be in Nantes and from 5th 
to 7th july 2010)
- to start with simplest systems before considering all the complex 
systems you are looking for "with the help of many WIEN2k users and 
developpers".
- to start a collaboration with a WIEN2k expert

Concerning your problem, we need more information about your system to 
really help you in an efficient way. In particular, it could be useful 
to know more details about the structure you are considering:
- space group
- lattice parameters
- atomic positions...

But again, my question is the following: "What do you need to 
successfully achieved your calculations?"

1/ Just few advices from the wien-list (proper use of the wien-list)
2/ A major help from experts both in terms of code and science (improper 
use of the wien-list)

Regards

Xavier





Ghosh SUDDHASATTWA a écrit :
>
> Hi Xavier,
>
> I tried the way you had told. But when I convert it into P1 symmetry, 
> it gives 156 positions of A and 156 positions of B which I guess is 
> too large a structure to be generated in Wien2k StructGen.
>
>  
>
> Dear Wien2k users, Dr.Blaha, Dr.Stefaan, DrMarks,
>
> Coming back to my question on solid solutions, if we make a supercell 
> in PHONON and try to minimize the internal coordinates and then check 
> the ENE, is the procedure correct.
>
> Possibly we can check for various configurations of A0.6B0.4 in 
> Phonon, and try to minimize in Wien2k.
>
> I would like to know if this is the correct procedure?
>
>  
>
> I seek one more clarification.
>
> How special quasirandom structures are handled in Wien2k?
>
> In case, I want to find enthalpy of mixing of fcc and bcc alloys, what 
> is the procedure.
>
>  
>
> Dr. L.Marks,
>
>  
>
> Can you please give me some more hints as to how to generate a 
> supercell of a simple AB system where A and B occupies the same 
> positions.
>
>  
>
> With the best regards
>
>  
>
> Suddhasattwa
>
> ------------------------------------------------------------------------
>
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