[CP2K-user] plotting band structure

Elaheh Akhoundi akhoundi... at gmail.com
Thu Feb 4 10:31:45 UTC 2021

Hi all,
I am trying to plot the band structure myself using Hamiltonian and overlap 
matrices generated by "AO_matrices>>KOHN_SHAM_MATRIX/OVERLAP" keyword. If 
I'm not mistaken, each block of Hamiltonian in this file corresponds to a 
certain neighboring cell and theses parameters are printed without K 
integration. it means that Hamiltonian blocks haven't been multiplied by 
exp(i*k.r) yet. I print the block_cell indec map myself. However the band 
structure that I plot using a python script and theses cp2k generated 
matrices are wrong and only are correct in Gamma point. I don't want to use 
"%PRINT%KS_CSR_WRITE" because I want to do transport simulations afterwards.
I think my understanding of theses Hamiltonian parameters can be wrong. 
Especially since blocks corresponding to mirroring cell (for example 1 0 0 
and -1 0 0 cells) should be transpose of each other, if the values are raw 
Hamiltonian. but they are not.  
I would greatly appreciate any advice,
Kind regards,
Elaheh Akhoundi
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