epsilon_diag missing

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epsilon_diag missing

Postby acohen3 » Wed Apr 24, 2019 11:06 pm

I'm trying to follow the calculation steps outlined in https://cms.mpi.univie.ac.at/wiki/index.php/Improving_the_dielectric_function ("Improving the Dielectric Function"). However, when I run the script extract_die_G.sh, it does not work. I think it's because there is no section called "epsilon_diag" in any of the output files (including vasprun.xml, which is where I would expect it). Am I missing something?

Thank you for your assistance.
-Arielle
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Re: epsilon_diag missing

Postby admin » Thu Apr 25, 2019 8:29 am

Hello,

the script "extract_die_G.sh" extracts the dielectric function of a GW calculation.
It is not needed for the tutorial.
In fact, it is an remnant of an GW calculation used to generate the reference file "dieG_g6x6x6-GW0.dat". We have included the script in the tarball in case one is interested to recalculate the dielectric function from a GW calculation.

regards,
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