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 <[email protected]> on behalf of
Lorenzo Paulatto <[email protected]>
*Sent:* Tuesday, October 31, 2023 6:10 AM
*To:* [email protected] <[email protected]>
*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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Dr. Lorenzo Paulatto
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phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
<http://www.impmc.upmc.fr/~paulatto/> - https://anharmonic.github.io/
<https://anharmonic.github.io/>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
_______________________________________________
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 [email protected]
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
_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
