[Pw_forum] Help: TDDFPT plots

[Simon Binnie]

Hi Ravindra,

If you run the full tests they should each coclude with a run of  
turbo_spectrum.x . This produces a file prefix.plot (where in the benzene  
case prefix == benzine). Depending on how many polarization directions  
were included in the turbo_lanczos.x run this should contain some (or all)  
of the components of the dipole polarizability tensor and the strength  
function. The units used are given in the comments at the top of this file.

The CPC paper provided in espresso/TDDFPT/Doc gives a full discussion of  
exactly what is calculated.

Best regards,

Simon


On Sat, 05 Jan 2013 06:06:29 +0100, Ravindra Shinde रविंद्र शिंदे  
<neelravi at gmail.com> wrote:

>     I am running TDDFPT test jobs - particularly benzene - in Quantum
> Espresso 5.0.2. The test script ends successfully, but  there is no
> information given, for,  how to plot the graph of alpha(omega) versus
> energy(eV).
>
> Regards and happy new year !!!
>
>
>
> ................................................................................................................
> Ravindra Laxman Shinde                            रविंद्र लक्ष्मण शिंदे
> Indian Institute of Technology Bombay*        *भारतीय तंत्रज्ञान संस्था
> मुंबई
> Mumbai 400076, India*                                *मुंबई ४०००७६, भारत
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> ................................................................................................................
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> http://home.iitb.ac.in/~ravindra.shinde<http://home.iitb.ac.in/%7Eravindra.shinde>
> ................................................................................................................


-- 
Simon Binnie | Post Doc, Condensed Matter Sector
Scuola Internazionale di Studi Avanzati (SISSA)
Via Bonomea 256 | 34100 Trieste | sbinnie at sissa.it