Dear Paolo,
Thank you so much for your reply. I will re-run the calculations by employing the highlighted options to see if it resolves the problem. Best regards, Mukhtar ________________________________ From: Paolo Giannozzi <paolo.gianno...@uniud.it> Sent: Friday, December 15, 2023 12:54:59 PM To: Quantum ESPRESSO users Forum; Lawan, Mukhtar Subject: Re: [QE-users] Error while performing Phonon calculations External Email ________________________________ Not sure what the specific origin of your problem is, but I guess it is due to the small breaking of symmetry due to initial atomic positions + variable-cell noise + option "nosym" (that should not be used except in some special cases). Try to re-run the self-consistency with more symmetric atomic positions. Paolo On 12/14/23 12:18, Lawan, Mukhtar wrote: > > Dear Quantum ESPRESSO Community, > > I hope this email finds you well. I am writing to seek assistance > regarding an issue I have encountered while performing phonon dispersion > calculations for a photodoped Bulk MoS2 using Quantum ESPRESSO version 7.2. > > To provide some context, I have successfully executed vc-relax > calculations and subsequent phonon calculations on a grid point for Bulk > MoS2. However, when attempting to run q2r.x, I encountered the following > error: > > "Error in routine init (1): > q not allowed" > > Interestingly, when I conducted similar calculations for monolayer MoS2, > I successfully obtained the phonon dispersion without any issues. > > Despite attempting to troubleshoot by adjusting grid points, the error > persists. For your reference, I have attached the input files I utilized > for these calculations. > > I am reaching out to the community in the hope that someone may have > insights or suggestions on how to resolve this specific issue. Has > anyone else faced a similar challenge with phonon dispersion > calculations for bulk systems in QE 7.2? Your guidance and expertise > would be invaluable. > > > Best regards, > > > Mukhtar Lawan > > > Doctoral Student at the Theory group of Prof. Dr. Angel Rubio, > > Max Planck Institute for Structure and Dynamics of Matter, > > Luruper Chaussee 149, 22761 Hamburg, Germany > > mukhtar.la...@mpsd.mpg.de > > > _______________________________________________ > 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 > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
_______________________________________________ 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
