[CP2K-user] [CP2K:21884] Calculating DOS cp2k tutorial - Density of states wrong?

[Andreas Döll]

Hello,

I want to calculate dos and bandstructure for my research, so in 
preparation for my system I wanted to follow the cp2k tutorial to calculate 
the (total) PDOS and afterwards the band structure of WO3, because I am 
unfamiliar with such calculations.
 
I used the input file for the exercise (linked 
here: https://www.cp2k.org/exercises:2017_uzh_cmest:pdos). I obtained the 
pdos files for W and O respectively. Using the python script developed by 
Tiziano given in the exercise I convoluted BOTH files and summed up for the 
total PDOS (python pdos_conv.py WO3-pdos-k1-1.pdos WO3-pdos-k2-1.pdos 
--total-sum  --output WO3-smoothed-total.dat). Before continuing to the 
band structure of the lattice I noticed that my DOS looks different than 
the DOS given in the cited paper 
https://pubs.acs.org/doi/full/10.1021/cm3032225 for cubic WO3 (also the 
picture for the DOS is in the exercise). 

I tried playing around with the basis set or even replicating to 4 4 4 
instead of 2 2 2, also changing the sigma value from the script, which was 
0.02 by default, but the shape of my DOS is fundamentally different than 
the DOS in the paper. I know that in the paper they shift by E_VBM instead 
of E_F but I cannot find the desired shape in my data. For visualization 
after convolution I just plot energy vs sum all all corresponding states.

I am a bit lost, because I am unfamiliar with this. Attached is the mostly 
unchanged input script from the exercise with replicate 4 4 4 and the 
resulting pdos zoomed into the Fermi region with the flag -s 0.007 for 
smearing, just to show that smoothening is not the issue (I think). I also 
provide the original, unsmoothed dos files, as well as the DOS from the 
paper.

Is this kind of deviation expected? Using different 
basisset/smoothening/maybe input structure? Any comments or hits are 
appreciated! 

Cheers, 
Andreas Doell

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