[QE-users] ph.x Not writing all the dynamical matrices files

[Eesha Sanjay Andharia]

Hi Lorenzo,
  It is a semiconductor. But I will run bands calculations and take it from there.
Thanks,
Eesha

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From: users <users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
Sent: Tuesday, October 31, 2023 6:07:30 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] ph.x Not writing all the dynamical matrices files


The electric field response calculation did not converge. This typically indicates a problem with your system (i.e. a metal treated like an insulator).

kind regards



On 10/31/23 13:16, Eesha Sanjay Andharia wrote:
Hi Lorenzo,
   Sorry about that. PFA the output files.

Best,
Eesha
________________________________
From: users <users-bounces at lists.quantum-espresso.org><mailto:users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr><mailto:lorenzo.paulatto at cnrs.fr>
Sent: Tuesday, October 31, 2023 6:10 AM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org> <users at lists.quantum-espresso.org><mailto:users at lists.quantum-espresso.org>
Subject: Re: [QE-users] ph.x Not writing all the dynamical matrices files


Dear Eesha,

you should provide the output as well, because nobody is going to spend 15 minutes to rerun your calculations just to find out what is going on.

kind regards


On 10/31/23 10:58, Eesha Sanjay Andharia wrote:
Hi everyone,
   I tried using ph.x with ldisp = true for calculating phonon dispersion relations. See attached along with pwscf.in file.
However, it only writes dyn0 -a list of q-points and does not calculate the dynamical matrices at those q-points. I tried running using different versions and different clusters as well, however, the output is the same. No .dyn files.

Is there something wrong with my scf calculations? I cannot pinpoint anything specific.
Or do we need to do gamma point and q not equal to 0 calculations before using ldisp = true?
Please help.

Thanks!
Eesha



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_______________________________________________
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

--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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