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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