[QE-users] Error while phonon calculation (ph.x)

[Lorenzo Bastonero]

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.sagor at 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
> 
> On Fri, May 24, 2024 at 4:51 PM Lorenzo Bastonero <lbastone at uni-bremen.de <mailto:lbastone at uni-bremen.de>> wrote:
>> 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.sagor at maine.edu <mailto:md.sagor at 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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>> _______________________________________________
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