Hi Dario, Thank you very much. I have done some calculations for UV-Vis (see attached) and it is no where matching my experimental results in case of bcc-In2O3. Is it due to pseudopotential (I have used PBE USPP)?. Also I am unable to BZ sampling on k-mesh and TDDFT shown me an error.
Regards, Manu (University of Waterloo) On Wed, Jul 20, 2016 at 8:09 PM, dario rocca <[email protected]> wrote: > 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 >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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