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

[Elaheh Akhoundi]

and it goes without saying that first block is the Hamiltonian for <0|OP|0> 
with onsite values.so
1->0 0 0 
2-> 1 0 0 
3->2 0 0 
Kind regards,
Elaheh Akhoundi

On Friday, February 5, 2021 at 12:57:33 PM UTC+1 Elaheh Akhoundi wrote:

> 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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>>
>>
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