[Wien] Reg: BerryPI calculation

[Shwetha Gummula]

Dear Wien2k users and developers,
           I want to calculate the Born effective charges by using the
BerryPI code which is in interface with the wien2k. I have successfully
installed and ran the examples. In order to calculate the Born effective
charges of particular atom in particular direction we have the change the
position of that particular element in the particular direction.  But my
question is for my compound which is tetragonal structure (ABO4 type), for
particular atom A it created equivalent atoms.
Ex:ATOM  -1: X=0.00000000 Y=0.75000000 Z=0.37500000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.25000000 Z=0.62500000
A         NPT=  781  R0=0.00000500 RMT=    2.1200   Z:
 if i change the position of one atom while initializing it is giving error
about the other equivalent position where there position also have to
change.
Ex:ATOM  -1: X=0.00000000 Y=0.75000000 Z=0.36500000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.25000000 Z=0.62500000
A         NPT=  781  R0=0.00000500 RMT=    2.1200   Z:

In order to change the position (or perturb) do i have to create the again
in w2web page with the perturbed positions (A (0 0.75, 0.365)). What will
be the correct procedure. How to create the non equivalent positions for
every element so that we can easily perturb the positions. please can
anyone help me regarding this.
Thanking you
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