[CP2K-user] [CP2K:14697] plotting band structure

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

Hi

I don't understand what you did. You need the index to cell matching
from the code. If you create the list yourself, how do you know
it is the same?
I can definitely confirm that the L <-> -L symmetry is used and that 
the Fourier transform of the real space matrices to k space works.

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: 02/05/2021 09:12AM
Subject: Re: [CP2K:14697] plotting band structure

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