Not necessarily (only), it could also include the polarization orbitals, in which case you would need to gather the correct n, l (check in the manual how polarization orbitals are produced).
Marcos On Fri, Jan 21, 2011 at 7:18 PM, Weslley Souza Patrocinio < [email protected]> wrote: > 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 >
