[CP2K-user] Tutorial PDOS WO3

[Bram Van der Linden]

Dear all,

I did the following tutorial 
https://www.cp2k.org/exercises:2017_uzh_cmest:pdos, in which it is 
explained how the projected and total density of states of WO3 can be 
determined. I used the exact same input file as provided on the webpage. I 
used cpk2 6.1 to obtain the .pdos file, which I analysed using the Python 
script written by Tiziano Müller. Please find attached the density of 
states versus the energy, in case of MULTIPLE_UNIT_CELL 4 4 4 and 
sigma=0.008. 
Clearly, the band gap in this figure is much larger than the gap in the 
reference DOS provided in the tutorial (which I also attached). However, 
this reference PDOS is based on an LDA exchange-correlation functional 
whereas the input file uses a PBE functional. I found another paper written 
by Fenggong Wang et al. (https://pubs.acs.org/doi/10.1021/jp201057m) that 
determined the density of states of simple cubic WO3, using hybrid 
functionals. I attached their result too, see fig. 4b of 
Fenggon_Wang_fig4.jpeg. This figure resembles my figure much better than 
the reference DOS as given in the tutorial. Would it perhaps be an idea to 
replace the reference PDOS in the tutorial by the figure as determined by 
Fenggong Wang et al.?

With kind regards,

Bram
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