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

[Elaheh Akhoundi]

Dear Prof.  Hutter,
I picked a small one-dimensional structure, and used a short range basis 
which is sufficient for the band structure (I checked). in that case, there 
will be only two neighboring computational cells with significant 
contributions. so only two possibilities for the index to cell matching 
map. 
1-> 1 0 0
2-> 2 0 0
or
1-> 2 0 0 
2-> 1 0 0 
that's how I created a map just to do a test to make sure I'll get the 
right structure. then I'll proceed to create the map with the source code. 
Thank you very much, I will double check everything, hopefully I find the 
problem.
Thank you again,
Elaheh Akhoundi

On Friday, February 5, 2021 at 12:43:22 PM UTC+1 jgh wrote:

> 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 <+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
> 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: 02/05/2021 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 <+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 
> 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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