[QE-users] misbehaving pp.x for plot_num 3

[Paolo Giannozzi]

On Wed, Apr 1, 2020 at 8:27 AM <pdelugas at sissa.it> wrote:

Maybe the manual is not very clear.
>

or maybe it is clear but wrong: for plot_num=3, it says

emax               upper boundary of energy grid (in eV).
                        If not specified, LDOS is computed just for energy
emin

Paolo

The ldos is always computed from emin to emax. If you specify values for
> emin or emax, the program will use them; otherwise it assumes  the lowest
> and highest computed levels  as emin and emax.
> Hope it helps
> Pietro
>
>
>
>
>
> Il 1 apr 2020 6:17 AM, Christoph Wolf <wolf.christoph at qns.science> ha
> scritto:
>
> Dear all,
>
> I think pp.x does not follow the rule printed in the manual in the latest
> version 6.5. The manual says that if emax is not specified the LDOS will
> only be integrated for emin, however in my test it still calculates it for
> other energies as well:
>
> &inputpp
>   prefix    = "agmgofe",
>   outdir    = "./tmp",
>  plot_num=3,
>  filplot       = "wf.dat"
> * emin    = -.8283*
>  degauss_ldos = 0.1   ! in eV !
> /
>
>
> output:
>
>      Calling punch_plot, plot_num =   3
>
>      Energy =  -0.82830 eV, broadening =   0.10000eV
>      Writing data to file  wf.dat001
>
>      Calling punch_plot, plot_num =   3
>
>      Energy =  -0.72830 eV, broadening =   0.10000eV
>      Writing data to file  wf.dat002
>
>      Calling punch_plot, plot_num =   3
>
>      Energy =  -0.62830 eV, broadening =   0.10000eV
>      Writing data to file  wf.dat003
>
>      Calling punch_plot, plot_num =   3
>
>      Energy =  -0.52830 eV, broadening =   0.10000eV
>      Writing data to file  wf.dat004
>
>      Calling punch_plot, plot_num =   3
>
>      Energy =  -0.42830 eV, broadening =   0.10000eV
>      Writing data to file  wf.dat005
>
>      Calling punch_plot, plot_num =   3
>
>      Energy =  -0.32830 eV, broadening =   0.10000eV
>      Writing data to file  wf.dat006
>
>      Calling punch_plot, plot_num =   3
>
>      Energy =  -0.22830 eV, broadening =   0.10000eV
>      Writing data to file  wf.dat007
>
> ...
>
> until it reaches Ef. Seems like emax also defaults to Ef
>
> to avoid this behavior emax has to be set to the same as emin.
>
> Best,
> Chris
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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