如何使用Siesta.pptVIP

Introduction to run Siesta Javier Junquera Our method Analyzing the electronic structure (I) Band structure along the high symetry lines of the BZ BandLineScale: scale of the k vectors in BandLines BandLineScale pi/a BandLines: lines along with band energies are calculated. %block BandLines 1 1.000 1.000 1.000 L 20 0.000 0.000 0.000 \Gamma 25 2.000 0.000 0.000 X 30 2.000 2.000 2.000 \Gamma %endblock BandLines Analyzing the electronic structure (II) Density of states: total and projected on the atomic orbitals - Compare with experimental spectroscopy - Bond formation Defined as: ProjectedDensityOfStates: %block ProjectedDensityOfStates -20.00 10.00 0.200 500 eV %endblock ProjectedDensityOfStates Analyzing the electronic structure (III) Population analysis: Mulliken prescription - Amounts of charge on an atom or in an orbital inside the atom - Bond formation - Be careful, very dependent on the basis functions WriteMullikenPop WriteMullikenPop 0 = None 1 = Atomic and orbitals charges 2 = 1 + atomic overlap pop. 3 = 2 + orbital overlap pop. Tools (I) Various post-processing programs: PHONONS: Finite differences: VIBRA (P. Ordejón) -Linear response: LINRES ( J. M. Alons-Pruneda et al.) -Interphase with Phonon program (Parlinsky) -Visualize of the CHARGE DENSITY and POTENTIALS -3D: PLRHO (J. M. Soler) -2D: CONTOUR (E. Artacho) -2D: DENCHAR (J. Junquera) Tools (II) TRANSPORT PROPERTIES: TRANSIESTA (M. Brandbydge et al.) PSEUDOPOTENTIAL and BASIS information: PyAtom (A. García) ATOMIC COORDINATES: Sies2arc (J. Gale) * Université de Liège Linear-scaling DFT based on NAOs (Numerical Atomic Orbitals) P. Ordejon, E. Artacho J. M. Soler , Phys. Rev. B 53, R10441 (1996) J. M.Soler et al, J. Phys.: Condens. Matter 14, 2745 (2002) Born-Oppenheimer (relaxations, mol.dynamics) DFT