Hi Lorenzo, It is a semiconductor. But I will run bands calculations and take it from there. Thanks, Eesha
Get Outlook for Android<https://aka.ms/AAb9ysg> ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paula...@cnrs.fr> Sent: Tuesday, October 31, 2023 6:07:30 PM To: users@lists.quantum-espresso.org <users@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-boun...@lists.quantum-espresso.org><mailto:users-boun...@lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paula...@cnrs.fr><mailto:lorenzo.paula...@cnrs.fr> Sent: Tuesday, October 31, 2023 6:10 AM To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> <users@lists.quantum-espresso.org><mailto:users@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 _______________________________________________ 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@lists.quantum-espresso.org<mailto:users@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 _______________________________________________ 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@lists.quantum-espresso.org<mailto:users@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
_______________________________________________ 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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
