[Pw_forum] Raman spectra calculation for ZnO in the examples-resubmit

[Paolo Giannozzi]

>From PHonon/examples/REAME:

example05:
    This example shows how to use pw.x and ph.x to calculate the Raman
    tensor for AlAs.


Paolo

On Thu, Mar 10, 2016 at 6:49 AM, ＷＡＮＧ ＹＵＡＮＱＩＮＧ <yuanqing.wang at riken.jp>
wrote:

> Drear all,
>
> Hi. Sorry to send this email again. I guess last time no one noticed my
> email, so now I send it again.
>
> Today, I examined the examples in PHonon/examples/examples15/. I found one
> problem about the calculation of raman spectra for ZnO. In the reference
> the file "zno.dm.out" writes:
>
> # mode   [cm-1]    [THz]      IR
>     1      0.00    0.0000    0.0000
>     2      0.00    0.0000    0.0000
>     3      0.00    0.0000    0.0000
>     4      0.00    0.0000    0.0000
>     5      0.00    0.0000    0.0000
>     6      0.00    0.0000    0.0000
>     7     47.34    1.4193    0.0000
>     8    105.62    3.1664    0.0000
>     9    157.77    4.7300    0.0000
>    10    214.72    6.4370    0.0000
>    11    276.27    8.2825    0.0000
>    12    337.53   10.1189    0.0000
>
> In this output I cannot find the intensity of Raman spectra. However, the
> plot program actually try to plot the raman intensity, as shown below:
>
>   plot 'plotdata_zno.dat' u ($2):($3) title ' ZnO-RAMAN' w i lw 2
>
> It puzzles me a a lot. Is the column $3 the Raman intensity? I think it is
> not.
>
> Then, I tried to add "lraman=.true.," in the input for PHonon calculation.
> But it says "no elec. field with metals".
>
> Can anyone tell me how to get the raman intensity?
>
> Thank you in advance.
>
> Best regards,
>
> Yuanqing Wang
>
>
>
> -------- End of Original Message --------
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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