[QE-users] error in phonon calculation

Soumendra Kumar Das soumendra1591 at niser.ac.in
Wed Aug 3 14:58:59 CEST 2022


Dear QE users,

I am getting an error in phonon calculation for a large super cell with 64
atoms, but scf works fine.
Please kindly suggest how to fix it.

Error in routine set_irr_sym_new (3522):
wrong representation

*Thanks and Regards*
*Soumendra Kumar Das*
*Postdoc. Research Scholar*
*School of Physical Sciences*
*National Institute of Science Education and Research (NISER), *
*Bhubaneswar*
*PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda*

*PIN – 752050, Odisha, INDIA*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220803/238e5a7a/attachment.html>


More information about the users mailing list