Hi, Marcos. If z refers to the zeta of the basis, now it makes sense because i'm using the DZP ones. So the PDOS of one orbital, 2p for example, is the sum of the two zeta contributions ?
Thanks for your time. My bests, Weslley. 2011/1/21 Marcos Veríssimo Alves <[email protected]> > Weslley, > > z here refers to the zetas of your basis function. If I am not mistaken, > spin is denoted by s in the .PDOS files. > > Marcos > > > On Fri, Jan 21, 2011 at 6:10 PM, Weslley Souza Patrocinio < > [email protected]> wrote: > >> Hi, all. >> >> I'm using the pdosxml util for a system without spin polarization. >> However, in my *.PDOS file is present the information for z=1 and z=2, which >> represents spin up and down (is this correct ?), for the same orbital. >> However, the values for z=1 and z=2 are different from each order. >> >> So, what exactly is represented in the z=2 information ? The PDOS for a >> selected orbital is the sum of z=1 and z-2, or only the z=1 value is valid ? >> >> Thanks for any help, >> >> Weslley. >> > > -- Weslley Souza Patrocinio Pesquisador Departamento de Nanotecnologia Centro de Pesquisas Avançadas Wernher von Braun e-mail: [email protected] skype: weslley.vonbraun
