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

[Vahid Askarpour]

Dear Hasan,

GaAs is a semiconductor. Hence “fixed” occupation as confirmed by Lorenzo.

Cheers,
Vahid

On May 26, 2024, at 1:12 AM, Md. Jahid Hasan Sagor <md.sagor at maine.edu> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
Dear Vahid,

I have run it with "Fixed" occupations. It works. But usually Isn't it for insulators (fixed occupation)?

Best
Hasan

On Fri, May 24, 2024 at 5:21 PM Vahid Askarpour <vh261281 at dal.ca<mailto:vh261281 at dal.ca>> wrote:
Why not use occupations=‘fixed’?

Cheers,
Vahid

On May 24, 2024, at 5:53 PM, Md. Jahid Hasan Sagor <md.sagor at maine.edu<mailto:md.sagor at maine.edu>> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
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

<ph.in<http://ph.in/>><scf.in<http://scf.in/>>_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users

_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users

_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240526/118df88f/attachment.html>