[CP2K-user] Electronic Band Structure. K-sampling. Weird behaviour. BN-MoS2-BN

Sara Fiore sara.... at gmail.com
Fri Mar 20 14:18:08 UTC 2020


 

Dear all,

I am experiencing some problems with the band structure calculation


1) from the tutorial: 
https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation


In &KPOINTS section there are

1-A)
 SCHEME MONKHORST-PACK 3 3 1

why a ‚so small‘ sampling ?

Maybe I am misinterpreting it and it does not work in the same way as in 
QuantumESPRESSO

If one wants to compute band structure in QuantumESPRESSO

>From  :   https://www.materialscloud.org/explore/2dstructures/details/3bc1dfdc-6dff-4639-b680-b90ca3d6b342?nodeType=NODE)
- scf :

K_POINTS automatic

 16 16 1 0 0 0


-bands : 132 k points

 1-B) why these settings are different with respect to the default?
WAVEFUNCTIONS REAL 
FULL_GRID .TRUE.


2) my own calculation
My goal would be to compute the band-structure for MoS2 sandwiched 
between two layers of BN : BN-MoS2-BN

I am trying to compute the band structure using the k-sampling.

attached you find my input/output files.

Bands is the file produced with CP2K

bands.set-1.csv is the file produced by the python script 
attached to the graphene example (see url above)


My problem is that I obtain weird behavior of the bands. 
Specifically, look at the K point the grey and dark green bands in the ZOOM figure. 
They have a very strange behavior (sharp angle)

Can anyone help me understand what I am doing wrong?

Thankyou a lot in advance!

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