[CP2K-user] [CP2K:18290] Re: Bug in cp2k_pdos for plotting smoothed PDOS output
Dobromir A Kalchevski
dobromirak at gmail.com
Wed Jan 4 20:43:47 UTC 2023
Hello,
may be I was mistaken and didn't know how to use the script. It turned out
it was adjusted for 0 being the Fermi level. On top of that not the HOMO
energy level as Fermi level (as all graphics in publications I have seen)
but a Fermi level calculated in another way.
If it is of any help to anyone, this is how I plot s,p,d and total density
from one file in gnuplot:
D =
plot "pdos-k1-1.con2" u ($1+D):2 w l lw 1.5 t "", "pdos-k1-1.con2" u
($1+D):(sum[x=3:5] column(x)) w l lw 1.5 t "", "pdos-k1-1.con2" u
($1+D):(sum[y=6:10] column(y)) w l lw 1.5 t "", "pdos-k1-1.con2" u
($1+D):(sum[y=2:10] column(y)) w l lw 1.5 dt 2 t ""
Best Regards,
D is the difference between the Fermi level in .pdos and the HOMO energy
level in the same .pdos
Dobromir
On Wednesday, January 4, 2023 at 2:17:47 AM UTC+2 Dobromir A Kalchevski
wrote:
> Hello,
>
> I was using cp2k_pdos from cp2k-output-tools to plot a smooth PDOS graphic
> with gnuplot and I noticed there are always errors. The peaks are shifted
> to wrong eV values and the gaps are not the same size. I use Band Structure
> diagram to see where should I have peaks and where I shouldn't + I read the
> original .pdos output from cp2k. The Band Structure and the .pdos are in a
> perfect agreement. The converted file from cp2k_pdos is the problem.
>
> I tried adjusting --sigma (smoothing) and --de (integration step size) and
> nothing changes no matter the range of values / combinations.
>
> I am attaching the Band Structure, plotted .pdos and 2 different plots
> from cp2k_pdos to visualize the problem.
>
> I really hope you fix this soon.
>
> Best Regards,
> Dobromir
>
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