[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


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


On Wednesday, January 4, 2023 at 2:17:47 AM UTC+2 Dobromir A Kalchevski 

> 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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