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

[fa...@gmail.com]

Hi Elaheh,

The trunk version of cp2k now has a switch REAL_SPACE in 
DFT%PRINT%S_CSR_WRITE and DFT%PRINT%KS_CSR_WRITE to print the real space 
representation of the overlap and KS matrix.This key word also activates 
the printing of the cell indices.

Cheers,
Fabian
On Friday, 5 February 2021 at 12:59:59 UTC+1 akho... at gmail.com wrote:

> 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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