[Pw_forum] how to obtained the eigndisplacement by eignvector in PWSCF

[Paolo Giannozzi]

On Monday 05 June 2006 16:23, 针叶 朱 wrote:

>   i have calculated the phonon of PbTiO3, and i have obtained eignvector of
> atom under each mode. for example:
>     omega( 1) =      -4.221301 [THz] =    -140.808368 [cm-1]
>  ( -0.092855  0.000000 -0.004178  0.000000  0.001020  0.000000 )
>  ( -0.185613  0.000000 -0.008352  0.000000  0.002040  0.000000 )
>  (  0.598322  0.000000  0.026924  0.000000 -0.005371  0.000000 )
>  (  0.598322  0.000000  0.021990  0.000000 -0.006576  0.000000 )
>  (  0.488678  0.000000  0.026924  0.000000 -0.006576  0.000000 )
>     now i have kown the eigndisplacement  |u> = M^(-1/2) | v>.
>   but i am confused with mass M. for example, for Pb atom in PbTiO3. 
>   how much is mass of Pb in equation above?

I think that what is written in the output are the eigendisplacements,
not the eigenvectors. The masses are whatever you specified in input 
(in amu)

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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