[CP2K-user] [CP2K:14682] plotting band structure

[hut... at chem.uzh.ch]

Hi

if you run a k-point calculation the output will be all 
real space matrices of the type

< a0 | op | bL >

where a0 and bL are basis functions a and b in computational cells
0 and L, respectively.
All matrices with different L (within a cutoff) will be printed.
Symmetry is used only for L <-> -L, meaning -L is not printed.

Unfortunately, what you are missing is the information on L for
the printed matrices. I don't see any other way to get that information
currently, then adding print statements in the source code.
index_to_cell mapping.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Elaheh Akhoundi" 
Sent by: cp... at googlegroups.com
Date: 02/04/2021 11:31AM
Subject: [CP2K:14682] plotting band structure

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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