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
[email protected]
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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
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--
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
