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

Elaheh Akhoundi akhoundi... at gmail.com
Thu Feb 4 13:06:14 UTC 2021

Hi Juerg Hutter, 
Thank you very much for your help. I have already printed index to cell 
mapping by changing the source code. I used a neighbor_list iterator and 
printed cell(1:3) and also cell_to_index values.   It looks something like 
index=          -2           0           0
 block #           6
 index=          -1           0           0
 block #           2
 index=           0           0           0
 block #           1
 index=           1           0           0
 block #           3
 but I am noticing that -L cells are also printed, you can see in the 
indices file that 100 and -100 both exist. also when I get the Kohn Sham 
Hamltonian 85 blocks are printed. which is consistent with what I get from 
the cell to index map. so it seems like L and -L computational cell 
Hamiltonians are both being printed? even though in the Hamiltonian file 
they aren't transpose of each other, which I think may be wrong.
Could you possibly give me some advice?
Many thanks,

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