prefactor for kernel matrix elements.

[Lai MingRui]

Dear developers,

I wish to ask about the prefactor of the matrix elements stored in the bsemat.h5 file. In the manual it specifies that the stored values are the kernel matrix elements multiplied by V/8pi * ryd. I want to ask is this the volume of the unit cell or is it the unit cell multiplied by nk, i.e. crys%celvol * xct%nktotal?

I ask this because I am trying to normalize the kernel correctly and I see that in the intkernel.f90, the interpolated matrix elements are multiplied by 8pi / (crys%celvol * xct%nktotal) i.e. the total volume of the supercell on the fine grid.

Thank you so much for your help!

Best regards,

Lai MingRui

[Mauro Del Ben]

Dear Lai MingRui,

in bsemat.h5 file the the kernel matrix elements are multiplied by the cell volume crys%celvol (there is no extra xct%nktotal factor). 

Best

-M

--
You received this message because you are subscribed to the Google Groups "BerkeleyGW Help" group.
To unsubscribe from this group and stop receiving emails from it, send an email to help+uns...@berkeleygw.org.
To view this discussion visit https://groups.google.com/a/berkeleygw.org/d/msgid/help/4d9f23d8-8e4c-469d-ad91-92c76957efefn%40berkeleygw.org.