[Pw_forum] How to eliminate imaginary frequencies in phonon calculations

Wed Jan 10 02:16:08 CET 2007

Dear Pwscf users,

A few days ago, I performed phonon calculations for two proposed structure of Na2BeH4. In my calculated results, there are no imaginary frequencies in the structure with low symmetry, but it appeared in another structure with orthorhombic symmetry. although I performed "vc-relax" calculation on it at 0.0 GPa, they can not be eliminated at all after finishing the phonon calculation. How to solve this problem? Does it mean that the high-symmetry structure is not stable if these imaginary frequencies exist indeed. What's the other criterions that can evaluate the thermal stability of a certain system? My input file and output file for phdos are enclosed as a compressed file here. I hope you can give me some useful hints. Thanks in advance.

Best regards,
C.H. Hu
begin 600 na2beh4.tar.gz
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