[QE-users] Phonon modes mistakes

wang1968000 wang1968000 at 163.com
Fri Oct 25 09:46:10 CEST 2019


Dear QE users and developers,
I am trying to calculate black phosphorus phonons on Gamma point. 
But in the result, I found the phonon modes is not consistent with other researcher's work.
For example, the sixth mode should be B3g, but in my calculation result, it show B2g. (But the symmetry of structure is correct). 
I change to different sudo-potential, this situation also change. 
Does anyone know some reasons for this problem?


TW
Department of Physics.
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