[Wien] [Wien2k Users] Solid Solution Generation of A0.60B0.40

[Ghosh SUDDHASATTWA]

Dear Dr.Marks, Dr.Blaha, 

After continued research for these query I posted a few weeks back, Dr.
Marks suggested that I had to think hard for this problem. I have come up
with the following solution. I would appreciate if any of the Wien2k
developers can correct me.

 

1.	I have the alloy A0.60B0.40 where A and B both occupy the same
atomic positions. So I make the initial case.struct file using A as the only
element. (A1, A2.) 
2.	I run the supercell program with let us say, a 32 atom P cell or may
be 64 atom cell. I replace some of the A with B so that exactly 60 % of the
sites are filled with A and 40 % with B. 
3.	I run xsgroup and then copy the file to the initial case.struct
file. 
4.	I run the SCF normally (without spin orbit or with spin orbit) with
1 k-point. 

 

Am I right? 

 

Suddhasattwa Ghosh 

 

 

 

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