[CP2K-user] [CP2K:18285] Bug in cp2k_pdos for plotting smoothed PDOS output

[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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