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

[Lorenzo Paulatto]

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> on behalf of 
> Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
> *Sent:* Tuesday, October 31, 2023 6:10 AM
> *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
>
> 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
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> 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 listusers 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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