Dear Zhou, you can do it by the canonical, sometimes tedious way. Look at the Fermi energy and at the eigenvalues printed by Siesta. The first eigenvalue below the Fermi energy is the HOMO and the first above is the LUMO. Of course, you will need to search the HOMO and LUMO among the set of k-points you chose to print.
Paulo Piquini 2005/7/9, Zhou Chenggang <[EMAIL PROTECTED]>: > Hello all. > > I wonder if anybody could tell me how to determine the HOMO-LUMO gap of a > specific system from the calculation result by siesta? > > Thanks in advance! > > -- Paulo Cesar Piquini Departamento de Física Universidade Federal de Santa Maria 97105-900 Santa Maria, RS Brasil Fax: 55 55 220-8032 e-mail: [EMAIL PROTECTED]; [EMAIL PROTECTED]
