[QE-users] symmetry error in phonon output file

Anindya Bose anindya at iiita.ac.in
Tue Sep 11 09:02:38 CEST 2018


Dear Experts,
While doing the phonon calculation of Graphene,I am getting a symmetry
error in my ph.out files.Initially the file ph.out showing the correct
symmetry of the material(e.g. Graphene D_6h point group symmetry) but after
some interval it is showing some erroneous point  group symmetry D_2h.I am
very much confused with this absurd result.What should I do here?I have
played with conv_threshold (tried to reduce)but I was unsuccessful.How can
I resolve this problem? A copy of ph.out file is enclosed with this mail. I
will be waiting for a positive suggestion.

Thanks and regards,
Anindya Bose
Research Fellow,
Indian Institute of Information Technology,Allahabad
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