[CP2K-user] [CP2K:17067] Density of states with k-points in CP2K

Nicholas Winner nwinner at berkeley.edu
Wed Jun 1 17:39:19 UTC 2022

Hi everyone, 

I know that DOS and points aren't what people first think of when using 
cp2k, but the functionality does seem to be there in some limited way... 

Anyway, I'm wondering how to properly use it, because my test case doesn't 
look right. I'm running a point calculation on GaAs with a 16x16x16 
Monkhorst-Pack pack grid and then printing the total DOS. I then take the 
columns from the DOS file (head attached) and plot energy (column 1) 
against occupation (column 3) using the reported Fermi energy from the 
output file of ~0.14 Ha. This results in a DOS where the Fermi energy does 
not line up with the VBM. What's more, if I visually inspect this DOS, the 
band gap of GaAs is >1eV. While that is closer to the experimental value, 
the reported band gap using GGA PBE is closer to 0.3eV.  

(1) What is the distinction between columns 2 and 3 in the DOS file? They 
give similar, but not equivalent looking dos plots.
(2) Is the Fermi energy printed in the output file the same as the Fermi 
energy of the DOS, or is it defined different?

I've attached my input file for reference. Thanks in advance.

 # DOS at iteration step i = 0

    Energy[a.u.]       Density     Occupation

    -0.40682067         0.0009         0.0957

    -0.40582067         0.0015         0.1543

    -0.40482067         0.0000         0.0000

    -0.40382067         0.0000         0.0000

    -0.40282067         0.0034         0.3516

    -0.40182067         0.0026         0.2656

    -0.40082067         0.0038         0.3828

    -0.39982067         0.0000         0.0000

[image: Screen Shot 2022-06-01 at 10.32.10 AM.png]

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