negative real part of 2D macroscopic polarizability

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

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lldu
Posts: 1
Joined: Thu Feb 23, 2023 11:20 am

negative real part of 2D macroscopic polarizability

Post by lldu » Mon Sep 04, 2023 10:18 am

Dear Yambo developers,
I have done a 2D BSE calculation, but get negative real part of Alpa as shown in the following, which seems weird. Can you give me some advice about this?

# E/ev[1] ALPHA-Im[2] ALPHA-Re[3] ALPHA_o-Im[4] ALPHA_o-Re[5]
#
0.00000000 0.486273843E-1 -0.839697686E-1 0.719844600E-1 1.24373264
0.200400802E-1 0.518231437E-1 -0.774459138E-1 0.737027767E-1 1.25822689
0.400801603E-1 0.561164132E-1 -0.711091265E-1 0.754840099E-1 1.27306665
0.601202405E-1 0.615730240E-1 -0.652665423E-1 0.773312935E-1 1.28826452
0.801603206E-1 0.680915283E-1 -0.603412200E-1 0.792479602E-1 1.30383371
0.100200401 0.752682484E-1 -0.567136292E-1 0.812375567E-1 1.31978812
0.120240481 0.824606173E-1 -0.544129842E-1 0.833038607E-1 1.33614233
0.140280561 0.892064539E-1 -0.529576319E-1 0.854508991E-1 1.35291167
0.160320641 0.956585185E-1 -0.517352571E-1 0.876829682E-1 1.37011228

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Daniele Varsano
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Re: negative real part of 2D macroscopic polarizability

Post by Daniele Varsano » Mon Sep 11, 2023 11:05 am

Dear lldu,
please sign your posts with your name and affiliation, this is a rule of the forum and you can do once for all by filling your signature in the user profile.
In order to spot the problem, we need more information, can you attach your input and report files? (you can attach them by renaming e.g. with .txt suffix).

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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