TDDFT run for EELS for q not zero

[hongtang2023]

Dear Yambo team,

I just want to ask if my input is correct or not for the EELS calculation at a q point which is not zero.
Please see attached output file, which also shows the input parameters.

Particularly, Please note the following three lines. It says optics. But I am doing q is not zero. Does q not zero still belong to the optics? Since we say, for optic calculations, q is zero. Is my calculation correct for the goal that I want to get the EELS for a q is not zero?

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 .-Input file  run_in_ALDA
 | optics                           %% [R] Linear Response optical properties
 | chi                              %% [R][CHI] Dyson equation for Chi.
 | tddft                            %% [R][K] Use TDDFT kernel

[Davide Sangalli]

Dear Dr. Hong Tang,
the input and the output look ok.

"optics" is just a label yambo uses to refer to calculations where the response function is computed.

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 | % QpntsRXd
 |   55 |  55 |                         %% [Xd] Transferred momenta
 | %

means the eels is computed for the q point number 55.

Also please notice that you are doing a TD-Hartree calculation, also called RPA+LF.
This is due to this input variable

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 | Chimod= "HARTREE"                %% [X] IP/Hartree/ALDA/LRC/PF/BSfx

If you want to perform a TDDFT calculation you need to set

Code: Select all

 | tddft                                    %% [R][K] Use TDDFT kernel
 | Chimod= "ALDA"                %% [X] IP/Hartree/ALDA/LRC/PF/BSfx
 

Best,
D.