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

 

 

[Anna Hehn]

Dear Victor,

you can define the reference using the REFERENCE keyword in the same section, default is the center of mass.

Best regards,

Anna

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2155ea1a-5b12-42d1-a8c0-7cd3001e2cffn%40googlegroups.com.

[Victor Volkov]

Dear Anna:

good evening.

Excellent!!

Thank you very much.

With best regards,

:-)

Victor

You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.
To unsubscribe from this topic, visit https://groups.google.com/d/topic/cp2k/f8P6vM0n-20/unsubscribe.
To unsubscribe from this group and all its topics, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CACM8JBmkdvBXdnSL%2BmcE2ZxX2jXPuwG_0HwUK_a01hC0FpBrSQ%40mail.gmail.com.