[Pw_forum] Problem of the underestimation of the frequency caused by matdyn.x

[Malgorzata Wierzbowska]

On Mon, 9 Oct 2006, Paolo Giannozzi wrote:

> On Oct 9, 2006, at 16:15 , li yan wrote:
>
>>        I  calculated the phonon frequencies of FeO for a list of generic
>>    q vectors with q2r.x and matdyn.x. In the FeO.dyn files , the highest 
>> frequency is about 43 THz, while it is about 22 THz in the matdyn.modes 
>> file and FeO.freq file.   What problems may occur in the the process?
>
> wrong masses? Paolo
>

   What q-points and modes of FeO? Are you sure about units, THz?

   Gosia


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