[Wien] How to convert monoclinc I2/a to those type WIEN2k can recognize

[chen,hui]

I am trying to calculate DOS of a type of LaMnO3 that is on the paper of 

"Solid State Communications, Vol. 101, No. 4, pp.227-281, 1997", 

where, the space group and unit cell parameters as well as the atom
coordinates are following:

 

SG: I2/a

a=7.790,  b=5.526  c=5.479

        x            y          z

La   1/4          0.502       0

Mn   0            0           0

O(1)  1/4          0           0

O(2)   0           0.205       0.294

 

 

I converted into:

 

 SG: B2/b 

a=5.479,  b=7.790  c=5.526

        x            y          z

La     0           1/4         0.502       

Mn     0            0          0

O(1)    0           1/4         0          

O(2)  0.294          0         0.205      

 

But it looks Wien2k doesn't recognize it very well.

 

I look forward to you.

 

Best,

 

Hui Chen

 

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