Hi,
I confirmed your bug report. I will fix it.
For eigenvectors, the second equation is wrong. I will fix it.
Thank you.
Togo
On Tue, May 14, 2013 at 4:39 PM, 김수란 <lorchid37@...> wrote:
> Hello
>
> During the study of formulations page in phnonopy homepage,
> I found a strange thing.
>
> http://phonopy.sourceforge.net/theory.html#dynamicalmatrix
>
> In this section, until third equation,
> [image: \sum_{j \alpha j' \beta}e_\alpha(j',\mathbf{q}\nu)^*
> D_{\alpha\beta}(jj',\mathbf{q}) e_\beta(j',\mathbf{q}\nu') =
> [\omega(\mathbf{q}\nu)]^2 \delta_{\nu\nu'}.]
>
> eigenvector *e *follows Sigma(e*e)"m_j"=delta
>
> However the output eigenvector in phononpy follows Sigma(e*e)=delta.
> (Which is written in phonopyworkshop.pdf in homepage)
> And this output eigenvector is used for calculating displacement using
> forth equation.
>
> Therefore eigenvectors in third equation and forth equation look different
> i.e. eigenvector in third equation follows Sigma(e*e)"m_j"=delta
> eigenvector in forth equation follows Sigma(e*e)=delta
>
> Which one is the really calculated in phonopy??
> eigenvector in third equation or eigenvector in forth?
>
> p.s. minor bug report in moulation.yaml.
> I used phonopy 1.6.2 version. When I calculated the multi modulation,
> e.g. MODULATION = 1 1 1, 1/2 0 1/2 1 1, 1/2 1/2 1/2 1 1
> The qposition above the eigenvector not displacement
> always is written last q position (in this case 1/2 1/2 12)
>
> So I think there should be q = mode[0] at line 248 in modulation.py.
>
> Best regards
> Sooran Kim
>
>
>
>
>
>
>
> 
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Atsushi Togo
http://atztogo.github.com/
atz.togo@...
