Thank you very much! I am so sorry for my poor Englishi! I want to plot the wavefunctions corresponding to the HOMO and LUMO, but I didn't make it very clear! I have run the siesta and Denchar, a lot of *.cube files have been obtained! They are 24graphene.K1.WF48.IMAG.cube, 24graphene.K1.WF48.REAL.cube, 24graphene.K1.WF48.PHASE.cube, 24graphene.K1.WF48.MOD.cube, 24graphene.K1.WF49.IMAG.cube, 24graphene.K1.WF49.REAL.cube, 24graphene.K1.WF49.PHASE.cube and 24graphene.K1.WF49.MOD.cube. In these files WF48 correponds to HOMO and WF49 correponds to LUMO.Currently I am puzzled about which files shoule be choosed to be opened by the xcrysden in order to plot the wavefunctions corresponding to the HOMO and LUMO?
Zhendong Guo 2010/9/21 Marcos Veríssimo Alves [email protected] > Zhendong, > > Supposing that you want to plot the wavefunctions corresponding to the HOMO > and LUMO (you don't make it very clear), what you want is in either the WF > files or the LDOS file. The easiest thing to do is: > > 1) Open the EIG file, and check where the Fermi level, EF is. > 2) Since you have (I suppose) a molecule, the HOMO will be the energy level > right below EF, and the LUMO will be the energy level right above EF. Take > note of those energy levels. > 3) You can obtain a spatial distribution of charge for the HOMO and LUMO by > calculating the LDOS around the levels that you have just obtained. Since > you have something only at Gamma anyway, your wavefunctions will be real and > the LDOS will be closely related to them. However, if you need phases and > signs of the wavefunctions, then you have to really plot the wavefunctions > themselves - I have never done it, but the manual should provide you with > sufficient information. > > If you decide to calculate the LDOS, be careful to NOT set the energy range > in such a way that it goes below beyond {E[HOMO] + E[HOMO-1]}/2 (or {E[LUMO] > + E[LUMO+1]}/2). > > Marcos > > > On Tue, Sep 21, 2010 at 10:45 AM, Zhendong Guo > <[email protected]>wrote: > >> 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 >>> >> >> >
