Drear all,
Hi. First of all, I want to thank Otani sensei. It helps.
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
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