[Wien] problem in finding the right space group of a super cell

[Dong Su]

Dear Wienk 2k Users:

I tried to initialize a super cell to find a new unit cell with higher symmetry. But I failed.  The detail of the question is as follows:

I am running a calculation on core hole effect of oxygen in RuO2(6 atoms in unit cell,2 of them are independent,with a=b=4.4919,c=3.1066 36_P42/mnm_). So,
1 I built a 2*2*2 super cell (48 atoms,all are independent)and made the space group as "P"with a=b=8.9838,c=6.2132. 
2 I made an impurity(I also tried changing a label) of one oxygen this new super cell.
3 I initialized the new unit cell. 
4 After "X group" ,I was suggested to have a new unit cell with 48 atoms, 25 of them are independent. The unit cell is a=b=c=6.2132, with space group 38_Amm2.
This unit cell has been showing wrong. I am wondering that which step in my calculation is incorrect?
I am using the wien2k07-03 version.

BTW, I could successfully calculate the RuO2-super cell which has 48 independent atoms and p1 symmetry.
  


Any suggestions are welcome!

Thanks in advance

Dong


Dong SU,Ph.D
Dept. Of Physics, Arizona State University
P.O. Box 871504
Tempe, Arizona 85287-1504
Phone: 480-965-6327
Fax: 480-965-7954
E-mail: dong.su at asu.edu