Ok, Marcos. I understood how the PDOS file is organized. Now it is clear!
Thanks for your help! My bests, Weslley 2011/1/22 Marcos Veríssimo Alves <[email protected]> > 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 >> > > -- Weslley Souza Patrocinio Pesquisador Departamento de Nanotecnologia Centro de Pesquisas Avançadas Wernher von Braun e-mail: [email protected] skype: weslley.vonbraun
