Re: [QE-users] ph.x Not writing all the dynamical matrices files
--- instead of : "Sorry about that. PFA the output files." one could equally use: " SAT. PFA TOF." :-) :-) :-) Cheers, Mahmoud --- Mahmoud Payami NSTRI, AEOI Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98(0)2182066504 - Original Message - From: Eesha Sanjay Andharia (esand...@uark.edu) Date: 09/08/1402 05:17 To: Quantum ESPRESSO users Forum (users@lists.quantum-espresso.org) Subject: Re: [QE-users] ph.x Not writing all the dynamical matrices files Hi Lorenzo, Sorry about that. PFA the output files. Best, Eesha From: users on behalf of Lorenzo Paulatto Sent: Tuesday, October 31, 2023 6:10 AM To: 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) users mailing list users@lists.quantum-espresso.orghttps://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 ___ 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
Re: [QE-users] ph.x Not writing all the dynamical matrices files
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 on behalf of Lorenzo Paulatto Sent: Tuesday, October 31, 2023 6:07:30 PM To: 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 <mailto:users-boun...@lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <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> <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
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 on behalf of Lorenzo Paulatto *Sent:* Tuesday, October 31, 2023 6:10 AM *To:* 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 listus...@lists.quantum-espresso.org <mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users <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/ <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 listus...@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
Re: [QE-users] ph.x Not writing all the dynamical matrices files
Hi Lorenzo, Sorry about that. PFA the output files. Best, Eesha From: users on behalf of Lorenzo Paulatto Sent: Tuesday, October 31, 2023 6:10 AM To: 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 AsSbS3.dyn0 Description: AsSbS3.dyn0 ph.out Description: ph.out ___ 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
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) users mailing listus...@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
[QE-users] ph.x Not writing all the dynamical matrices files
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 nph.in Description: nph.in pwscf.in Description: pwscf.in ___ 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
