[CP2K-user] [CP2K:14687] plotting band structure

[Elaheh Akhoundi]

Hi Juerg Hutter,
Thank you very much for your reply. I did a quick test for a simple 1D 
structure, I created the list of indices myself, as there were only two 
neighboring computational cells. I took into account the L --> -L symmetry 
by considering , the Hamiltonian/overlap matrix  of -1 0 0 to be the 
transpose of those of 1 0 0. It still gave wrong results and now even gamma 
point eigen values are wrong too. before, by using the map with negative L 
, I was getting the right values for the gamma point for every material I 
tested. I am using CP2K V. 7.1. 
Many thanks,
Elaheh

On Thursday, February 4, 2021 at 2:27:28 PM UTC+1 jgh wrote:

> Hi
>
> you did it the wrong way round. You need to loop over the number
> of indices and then print index_to_cell.
>
> 1 -> 0 0 0
> 2 -> 0 0 1
> ...
>
> Index is now the position of the matrix in the output (0||i)
> and there will be no L, -L pair.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
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> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Elaheh Akhoundi" 
> Sent by: c... at googlegroups.com
> Date: 02/04/2021 02:06PM
> Subject: Re: [CP2K:14687] plotting band structure
>
> 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 
> this:
> 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,
> Elaheh
>
>
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