Thank you very much! I mean that I have abtain these files 24graphene.alloc 24graphene.DRHO.cube 24graphene.K1.WF49.IMAG.cube 24graphene.RHO 24graphene.WFS C.ion INPUT_TMP.1856395714 24graphene.bands 24graphene.EIG 24graphene.K1.WF49.MOD.cube 24graphene.RHO.cube 24graphene.WFSX C.ion.xml NON_TRIMMED_KP_LIST 24graphene.BONDS 24graphene.FA 24graphene.K1.WF49.PHASE.cube 24graphene.STRUCT_NEXT_ITER 24graphene.xml CLOCK OCCS 24graphene.BONDS_FINAL 24graphene.IOCH 24graphene.K1.WF49.REAL.cube 24graphene.STRUCT_OUT 24graphene.xtl C.psf out.fdf 24graphene.DIM 24graphene.K1.WF48.IMAG.cube 24graphene.KP 24graphene.TOCH 24graphene.XV Denchar.fdf pdos.xml 24graphene.DM 24graphene.K1.WF48.MOD.cube 24graphene.LDOS 24graphene.VERLET_RESTART 24graphene.xyz fdf.log sis.out 24graphene.DOS 24graphene.K1.WF48.PHASE.cube 24graphene.PDOS 24graphene.VH BASIS_ENTHALPY FORCE_STRESS WFS 24graphene.DRHO 24graphene.K1.WF48.REAL.cube 24graphene.PLD 24graphene.VT BASIS_HARRIS_ENTHALPY guo24graphene.fdf WFSX How can I got the figures of LUMO and HOMO ?
2010/9/21 <[email protected]> > > ---------- Forwarded message ---------- > > From: Zhendong Guo <[email protected]> > > Date: 2010/9/21 > > Subject: How to obtain LUMO and HOMO > > To: [email protected] > > > > > > Hello everyone > > I have run siesta and denchar and got a lot of *.cube files. > > Congratulations! > > > If I want to obtain LUMO and HOMO,what should I do next ? > > Figure out which of (throughout numbered) orbitals is HUMO > and which one LUMO: knowing the number of valence electrons, > you assign them to states from the bottom upwards. > For spin-polarized case, you do it for two spin channels > separatelty, knowing the number of electrons in each of them. > To check that you've done it right, your "Fermi energy" > reported by Siesta must be somewhere between HOMO and LUMO. > > This makes sense only for a molecule (as "M" in HOMO / LUMO implies) > > > which software should I use ? > > what for? > > Best regards > > Andrei Postnikov >
