| Dear Hasan,
As correctly suggested, do use fixed occupations for insulators, as you don’t need to use smearing (and you should not for phonons on insulators).
Best, Lorenzo Inviato da iPhone Il giorno 26 mag 2024, alle ore 06:16, Md. Jahid Hasan Sagor <md.sa...@maine.edu> ha scritto:
Dear
Lorenzo,
I have changed the pbesol potential too in my next run. Usually, I use (https://www.materialscloud.org/work/tools/qeinputgenerator) the website to generate input files and download pseudopotential from there. Would you let me know how I can know which type of potential is best for semiconductors/Insulators?
Thank you
Best Hasan
If you’re using PBEsol there is a chance that it (wrongly) describes it as a (band) metal.
Lorenzo
******************************** Lorenzo Bastonero
PhD Student U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes
University of Bremen Faculty of Production Engineering TAB-Building, Room 3.32 Am Fallturm 1 28359 Bremen, DE http://www.hmi.uni-bremen.de/
Il giorno 24 mag 2024, alle ore 22:53, Md. Jahid Hasan Sagor < md.sa...@maine.edu> ha scritto:
Hi Lorenzo,
Thank you for your response. But Here I am using GaAs, it's a semiconductor, but still I am getting the message.
Thanks
Best Hasan Hello,
Dielectric constant in metals is “infinite”. There’s no static response to a static electric field (you would generate an electric current). As such, any long-range correction to the force-constants is not needed in metals, if that is the reason why you were trying to compute these quantities.
Best, Lorenzo
******************************** Lorenzo Bastonero
PhD Student U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes
University of Bremen Faculty of Production Engineering TAB-Building, Room 3.32 Am Fallturm 1 28359 Bremen, DE http://www.hmi.uni-bremen.de/
Il giorno 24 mag 2024, alle ore 22:20, Md. Jahid Hasan Sagor < md.sa...@maine.edu> ha scritto:
Hi Dear QE Experts,
I am trying to calculate second order force constants for GaAs. I successfully ran pw.x, but after that when I ran ph.x, I got the following error.
ask # 0 from phq_readin : error # 1 no electric. field with metals
Input files are attached here. I have used epsil = .true. for phonon calculation to calculate born charge and dielectric constant.
Would you please give some solutions for this?
Best Md Jahid Hasan Mechanical Engg PhD Student University of Maine
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and economic cooperation amongst peoples
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