[CP2K-user] [CP2K:17167] TDDFPT: origin of the {x,y,z} components

[Victor Volkov]

Dear members:
good evening/morning.

I wish to ask: when CP2K is instructed to compute electronic transitions
for a super-cell under periodic boundary conditions

         State    Excitation        Transition dipole (a.u.)       
 Oscillator
         number   energy (eV)       x           y           z     strength 
(a.u.)
        
 ------------------------------------------------------------------------
 TDDFPT|      5       1.89410  -3.3184E-05 -5.1117E-05 -6.2101E-05   
3.51316E-10
...

should one considers 
{0,0,0} 
to be the default origin 
for the printed x, y and z components of each vector?

Thank you.
Victor

  


  

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