Dear Manu, You can simply extract it with the command $ grep "S(E)" prefix.plot_chi.dat > file_for_plot and use your favorite program to plot it. Best, Dario
On Wed, Jul 20, 2016 at 10:49 AM, Manu Hegde <[email protected]> wrote: > Hello Dario, > > I have done the similar calculations, it went well, after running > turbo_spectrum.x Do you have any code to extract S(E) or I have to do it > manually? > > Manu > (University of Waterloo) > > On Tue, Jul 19, 2016 at 8:24 PM, dario rocca <[email protected]> wrote: > >> Dear SungHwan, >> please refer to >> http://arxiv.org/pdf/1402.0486.pdf >> and >> >> http://urania.sissa.it/xmlui/bitstream/handle/1963/5797/turboTDDFT-CPC.pdf?sequence=1 >> for more details. >> >> In the output of the postprocessing chi_1_1 is the xx component of the >> dynamical polarizability, chi_1_2 the xy component, etc. >> Often chi is indicated as \alpha in the papers. >> Specifically you would have >> >> Component energy of the perturbation real part of >> chi imaginary >> (indicated either as E or \omega) >> chi_1_1= 0.000000000000000E+00 0.955769346791472E+01 >> 0.000000000000000E+00 >> ......... >> >> As you correctly say the absorption spectrum is related to the imaginary >> part of the average of chi multiplied by E (the energy E is often >> indicated as \omega). >> This averaged quantity is contained in S(E). Specifically S(E) is the >> strength function defined as >> S(E)=2m/(\pi*e^2*\hbar) * E*Im[chi(E)], where chi has been averaged over >> the 3 spatial directions. >> This definition is convenient because S(E) satisfies the f-sum rule. >> So if you extract S(E) and plot it you will have the absorption spectrum. >> Let me know if it's still not clear >> Best, >> Dario >> >> >> >> >> On Tue, Jul 19, 2016 at 4:01 PM, SungHwan Choi <[email protected]> >> wrote: >> >>> hi, I am a newbie for turboTDDFT. Now, I ran a simple example. It >>> was assume. Now I have prefix.plot_chi.dat file. then I don't know how >>> to generate absorption spectrum from that file and dielectric constant >>> values. As far as I understood, the absorption spectrum is related to >>> imaginary part of average \chi value. but in the file there are 9 values >>> chi_1_1 >>> chi_2_1 >>> chi_3_1 >>> chi_1_2 >>> chi_2_2 >>> chi_3_2 >>> chi_1_3 >>> chi_2_3 >>> chi_3_3 >>> This is 3*3*3 tensor. how do I get an absorption spectrum and dieletric >>> constant values? by the way S(E) means what? >>> >>> Sincerely >>> Sunghwan Choi >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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