Hi Nir Exactly, I did the same for the Spin-orbit. If you do k-points, it is in the diagk subroutine. I will have a look at HSX
How is your project going? Regards Lucas On Fri, May 11, 2012 at 1:43 PM, Goldman, Nir <[email protected]> wrote: > Hi Lucas, > > Thanks for your reply. I managed to print symmetric Hamiltonian and > overlap matrices by adding the following lines to the appropriate > diagonalization subroutine (in my case, diagg in diagg.F): > > do io = 1,nuo > do j = 1,numh(io) > ind = listhptr(io) + j > jo = listh(ind) > write(3,*)jo,io,Haux(jo,io) > write(4,*)jo,io,Saux(jo,io) > enddo > enddo > > (Here, the output is written to fort.3 and fort.4). > > The hsx2hs utility comes with Siesta 3.1, and is located in > $(Siesta_dir)/Util/HSX/. I must have naively assumed that the output H and > S matrices were converted from Siesta sparse matrix format to a standard > dense matrix output, which isn¹t the case. As far as I can tell, the lines > above solved my problem. Please let me know if I¹m still missing something. > > Thanks again, > > Nir > > > -- > Nir Goldman > Chemical Sciences Division, PLS > Lawrence Livermore National Laboratory > P.O. Box 808, L-288 > Livermore, CA 94551-0808 > Phone: (925) 422-3994 > Fax: (925) 424-3281 > https://www-pls.llnl.gov/?url=about_pls-scientific_staff-goldman_n > > > > > On 5/11/12 9:55 AM, "Lucas Fernandez Seivane" <[email protected]> wrote: > >>Hi Nir >> >>I am busy, but I will try to help you >> >>There is something funny, since the hamiltonian is box hermitian, not >>only hermitian. Have a look at my JPCM about spin-orbit, we explain a >>little bit more about it. >>I don't know how the tool you used works. Please teach me a little >>Can you use >>SaveHS T >>and then read the binary? >> >>regards >> >>Lucas >> >>On Fri, May 11, 2012 at 10:16 AM, Nir Goldman <[email protected]> wrote: >>> test >> >> >> >>-- >>Lucas Fernández Seivane >>UTSA - Department of Physics and Astronomy >>+1 210 458 8052 >>(Formerly Universidad de Oviedo - CINN >>http://sites.google.com/site/quevedin/ >>http://www.researcherid.com/rid/A-8610-2008 > -- Lucas Fernández Seivane UTSA - Department of Physics and Astronomy +1 210 458 8052 (Formerly Universidad de Oviedo - CINN http://sites.google.com/site/quevedin/ http://www.researcherid.com/rid/A-8610-2008
