<div>Hi Juerg Hutter,</div>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. <div>Many thanks,</div><div>Elaheh </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, February 4, 2021 at 2:27:28 PM UTC+1 jgh wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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 : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "Elaheh Akhoundi" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> 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 -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/6833475d-5d54-4066-84bb-4f0f4b17b88en%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/6833475d-5d54-4066-84bb-4f0f4b17b88en%2540googlegroups.com&source=gmail&ust=1612598535252000&usg=AFQjCNE76ggg7Ghjh4VVqe_21ELQ6NmGxw">https://groups.google.com/d/msgid/cp2k/6833475d-5d54-4066-84bb-4f0f4b17b88en%40googlegroups.com</a>. </blockquote></div>