[QE-users] Ph.x with error message "Error in routine checkallsym (2): not orthogonal operation"

[jgsi at foxmail.com]

Dear all,
   When I use ph.x (v6.4.1) to calculate the phonon dispersiong for a 2D materials, the process is ending with an error message "Error in routine checkallsym (2): not orthogonal operation". I have tried my best to correct this error by enhancing the k/q mesh,  enhancing the cutoff energy for both wave functions and charge density, turning off the symmetry (search_sym=.false.),  but all of them failed. And then I changed version of QE from 6.4.1 to 7.1, the error message also changed into “Error in routine set_irr_sym_new (111): wrong representation”.
   So does anyone have the same problem? Every suggestion and experience sharing will be appreciated.
   Thanks for the upcoming helps!
__________________________________________________________________________________
Jianguo Si
China Spallation Neutron Source
Dongguan Campus, Institute of High Energy Physics, Chinese Academy of Sciences
E1-520, Zhongziyuan road NO.1, Dongguan, Guangdong, PR China. 523803
Tel: 86-769-88932010
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