[Wien] [Wien2k Users] Partially ordered phases in Wien2k

[Ghosh SUDDHASATTWA]

Dear Wien2k users, Dr.Blaha, Dr.Marks, Dr.Stefaan, 

 

I have tried it hard to solve the problem of partially ordered phase problem
in Wien2k; but have failed. Please help me in this regard. 

 

UZr2 is partially ordered structure. 

Zr occupies (0, 0, 0) 

U and Zr randomly occupy (0.66666667, 0.3333333, 0.5) and (0.33333333,
0.6666667, 0.50)

Ho can we generate the structure of UZr2 from the scratch. 

That is to say, without modifying the completely ordered UZr2 struct file,
can we generate the structure file of partially ordered UZr2? 

 

Suddhasattwa Ghosh 

 

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