Dear Experts,
I am doing phonon calculations using PHonon (v. 7.4) in QE, and after some
iterations (q points), I am getting the following error:
%%
Error in routine set_irr_sym_new (2811):
wrong representatio
rely,
Shubham Patel,
University of Bath,
United Kindom
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an example on how to read and play with the wfcNNN*.dat files:
https://github.com/marcobn/PAOFLOW/blob/master/src/defs/do_atwfc_proj.py
function: read_QE_wfc
I have no experience with the Wannier UNK_* files.
HTH.
Best,
D.
On 6/16/25 12:41, Shubham Patel wrote:
> Dear community and developer
Dear community and developers,
I would like to know that where are the Bloch states/orbitals/wavefunctions in
QE-DFT calculations are stored? Are those stored in *.wfc files? These are the
binary files and can't access them. If those Bloch orbitals are stored in wfc
files, could someone tell ho
tes.google.com/view/giovanni-cantele/home ]
Il giorno gio 1 mag 2025 alle ore 11:34 Shubham Patel < [
mailto:spatel...@iitkgp.ac.in | spatel...@iitkgp.ac.in ] > ha scritto:
Dear Prof. Giovanni,
Thank you very much for taking time and replying in detail and explaining
things.
I
ttps://sites.google.com/view/giovanni-cantele/home ]
Il giorno mar 8 apr 2025 alle ore 17:03 Shubham Patel < [
mailto:spatel...@iitkgp.ac.in | spatel...@iitkgp.ac.in ] > ha scritto:
Dear developers and users,
I am trying to calculate the frequencies (freqs) using Quantum Espresso PH
s/AAb9ysg |
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From: users on behalf of Shubham
Patel
Sent: Tuesday, April 15, 2025 5:45:37 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] unit mismatch between PH generated frequencies and
manually generated eigenvalues
Hello again,
Could anyone plea
Hello again,
Could anyone please tell?
Sincerely,
Shubham
- Original Message -
From: "Shubham Patel"
To: "Quantum ESPRESSO users Forum"
Sent: Friday, April 11, 2025 3:28:53 PM
Subject: Re: [QE-users] unit mismatch between PH generated frequencies and
manually g
Hi,
Could someone please tell what is the unit of dynamical matrix elements'. I
have to do some post processing from the dynamical matrices and therefore I
want to know the proper units of the elements.
Thank you,
Shubham
- Original Message -
From: "Shubham Patel"
Hi,
Could someone please tell what is the unit of dynamical matrix elements'. I
have to do some post processing from the dynamical matrices and therefore I
want to know the proper units of the elements.
Thank you,
Shubham
- Original Message -
From: "Shubham Patel"
n/
= 50 x 10^(-6) m
= 50 x 10^(-6) x 100 cm
= 50 x 10^(-4) cm
= 5 x 10^(-3) cm
= 0.005 cm
It is around the bottom of the curve in the right-hand graph.
> 2025/04/09 0:03、Shubham Patel のメール:
>
> Dear developers and users,
>
> I am trying to calculate the frequencies (freq
Dear developers and users,
I am trying to calculate the frequencies (freqs) using Quantum Espresso PHonon
calculations as well as using dynamical matrices generated using matdyn.x. I
find that there is a unit mismatch in the freqs which gives rise to a magnitude
difference. In the first case, I
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