[QE-users] extraction of xas spectrum

[Ishiyama,Takahisa_石山 貴久]

Dear users:

Now I’m working xas spectrum calculation with non-polarized light by quantum espresso.
But I’m confused about how to sum polarized xas spectrum to reproduce non-polarized xas spectrum.
In vasp home page(https://www.vasp.at/wiki/index.php/XANES_in_Diamond.),
extraction of xas spectrum is treated by plot_core_imdiel.sh. but summation ways are 8.
For example,
in mode=0, sum=*xx+*yy+*zz+*xy+*yz+*zx
in mode=4, sum=E(eV)*( *xx+*yy+*zz+*xy+*yz+*zx)**0.5 and so on.

Which is the most general way in summation for xas spectrum?
Or is there any other way to reproduce non-polarized xas spectrum?

Best Regards,
Takahisa Ishiyama
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