[Wien] Solid Solution Structure Generation in Wien2k and PHONON

[Ghosh SUDDHASATTWA]

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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