[Wien] Partial ordering in UZr2

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

It is well known that the delta phase of UZr2 in the U-Zr system is
partially ordered. (both neutron diffraction and x-ray crystallography) 

In such a case, (space group: P6/mmm) , Zr atom occupies (0,0,0) and U and
Zr are randomly mixed in (2/3, 1/3, ½) and (1/3, /3, 1/2). 

The completly ordered case of UZr2 can be easily generated and SCF
successfully converged both with and without spin orbit coupling. 

For the generation of struct file in case of partially ordered case, the
struct file gave an error. 

As has been discussed a lot many times in the mailing list, the use of the
supercell program would ease out these issues. 

However, for the beginner like me, I could not get any detailed information
in the UG as well as in the mailing list for such a problem. 

Since the homogeneity range for UZr2 is not much, a 16 atom supercell would
be more than enough to predict the ground state energy. 

However, for calling the supercell program, a valid struct file has to be
present. 

Can anybody throe some light on this issue. 

 

Suddhasattwa 

 

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