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

[B. Yanchitsky]

Dong Su wrote:
> 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.
> 

All steps are correct. Could you send me (privately or through mail-list) your original struct file,
struct file for 2x2x2 cell and struct after sgroup? An important and simple test that you might
easily do, check, using nn, interatomic distances and number of neighbours for your origin struct file
and file after sgroup.

-- 
Bogdan Yanchitsky
Institute of Magnetism
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