[Pw_forum] Could not find the mode symmetry after phonon frequency calculation of gamma point

黄志硕 zhishuohuang at gmail.com
Tue Jan 9 13:07:54 CET 2018


Dear Prof. Paolo Giannozzi, 

The threshold of convergence is 10^-17 in phonon calculation. I checked that if the threshold convergence is 10^-15, it is the same case that the symmetry of the two-fold frequencies could not be determined. However, if the convergence threshold is smaller, I would get imaginary frequencies even after applying ASR. 

Best regards
Zhishuo Huang
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