It is usually both in the .EIG file and at the end of the siesta output if you set WriteEigenvalues to True
On Sun, Feb 22, 2009 at 4:06 PM, Sarah Lebedev <sarah.lebe...@gmail.com> wrote: > Thanks for the complete answer, it comes really useful to me. > > As I have read the mailing list, I have found that for finding the HOMO and > LUMO we should look at the EIG file. Is it the only way to do so? > > On Sun, Feb 22, 2009 at 7:40 PM, Lucas Fernandez Seivane > <queve...@gmail.com> wrote: >> >> Hi Sarah >> >> in the block you put the energy gap you want to plot. Therefore, you >> should run siesta twice and in two separate directories, >> one in a energy range that just contais the HOMO and another one for the >> LUMO >> If they are at HOMO: -3.29089 and LUMO: -3.17099 >> %block LocalDensityOfStates >> -3.31089 -3.27089 eV >> %endblock LocalDensityOfStates >> would plot the HOMO, and >> %block LocalDensityOfStates >> -3.18099 -3.16099 eV >> %endblock LocalDensityOfStates >> would do it for the LUMO. The zero of the energy is NOT Fermi energy! >> >> Regards >> On Sun, Feb 22, 2009 at 3:28 PM, Sarah Lebedev <sarah.lebe...@gmail.com> >> wrote: >> > Hello all, >> > >> > I am new handling siesta files that is why I ask this question. >> > >> > It is obvious that for plotting the charge densty at gamma point for >> > LUMO >> > and HOMO states I should use "LocalDensityOfStates". >> > >> > My question is about arranging the energies in this block to get to the >> > righ >> > HOMO and LUMO states. If you have any experiences please let me know. >> > >> > Regards, >> > > >
