[QE-users] High Dielectric Matrix Phonon Calculation

Riccardo Reho riccardoreho95 at gmail.com
Thu Mar 25 09:46:10 CET 2021


Dear users,
I am performing a phonon calculation at Gamma-point for MoS2-WS2 Bilayer
system.
My inputs are pretty standard but when I look at the output i get very high
negative frequencies and an unusually high value for dielectric matrix (as
if the system is metallic).
I use pseudos from PseudoDojo and I tried both combinations of SOC/NOSOC
and vdw/novdw.
I leave here the URL with input/output files : https://we.tl/t-bNmKw1nTtp

Thank you for your help,
Kind regards

Riccardo Reho

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University of Utrecht, Debye Institute for Nanomaterial Science, CMI group
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