Silly, silly me! Now it works perfectly. Thanks, Nick. Marcos
On Tue, Dec 1, 2015 at 9:14 PM, Nick Papior <[email protected]> wrote: > Try use the bands.WFSX file instead. > > 2015-12-02 0:06 GMT+01:00 Marcos Veríssimo Alves < > [email protected]>: > >> Hi Nick, >> >> I have just re-run the band plot data arrangement using gnubands, nothing >> really changed there (since I hadn't given any options to new.gnubands). I >> have used siesta-trunk-462 for this. >> >> My workflow was: >> >> 1) Ran the si_fatbands calculation. >> >> 2) Moved the si_fatbands.fullBZ.WFSX to si_fatbands.WFSX >> >> 3) Ran "fat" using the following mpr file: >> >> si_fatbands >> DOS >> 3p >> Si_3p >> 3s >> Si_3s >> >> in order to extract the 3p and 3s contributions to the bands. The command >> line was >> >> fat si_fatb (my mpr file was si_fatb.mpr) >> >> 4) Ran eigfat2plot: >> >> eigfat2plot si_fatb.3p.EIGFAT > si_fatb.3p.gnplb >> eigfat2plot si_fatb.3s.EIGFAT > si_fatb.3s.gnplb >> >> and tried plotting it in gnuplot with >> >> plot 'si_fatbands.gnplb' w l, 'si_fatb.3p.gnplb' u 1:2:($3*4) w p pt 6 ps >> variable, 'si_fatb.3s.gnplb' u 1:2:($3*4) w p pt 6 ps variable >> >> I have attached the files to this message, hope they will go through the >> mail server. The .gnplb files are the output of eigfat2plot; as you will >> see, the x scale is completely different from that of the .bands file. >> >> Cheers, >> >> Marcos >> >> >> On Tue, Dec 1, 2015 at 8:41 PM, Nick Papior <[email protected]> wrote: >> >>> What have you done? I have no problem aligning them? >>> >>> new.gnubands only prints out the k-values that you have requested, hence >>> if you only request a subset of bands and/or energies you may or may not >>> get the full k-space. >>> However, this only means that there are no bands at other k for the >>> bands/energies requested. >>> >>> 2015-12-01 22:59 GMT+01:00 Marcos Veríssimo Alves < >>> [email protected]>: >>> >>>> Hi all, >>>> >>>> I am a bit confused about the output of a fat bands calculation. I have >>>> calculated the band structure for my system, with the options for >>>> generating the necessary output for "fat". >>>> >>>> Problem is, after using eigfat2plot, the x-axis scale is completely >>>> different from that of the band structure generated using new.gnubands - >>>> the scale for the fatband data generated by eigfat2plot. This happens also >>>> for the si_fatbands example in the Tests directory. Am I missing a step >>>> here? >>>> >>>> Cheers, >>>> >>>> Marcos >>>> >>> >>> >>> >>> -- >>> Kind regards Nick >>> >> >> > > > -- > Kind regards Nick >
