Dear Nick thanks a lot.. if I got correctly, you mean it is not possible to perform such analysis in a siesta relaxation or use utility programs? it is accessible only in using post-processing tool like transiesta/ tbtrans.
On 3 August 2016 at 18:18, Nick Papior <[email protected]> wrote: > Not for the transiesta/tbtrans post-processing tool in versions 4 and > older. > > In all later versions of transiesta and tbtrans such individual PDOS > analysis is possible. > > 2016-08-03 15:42 GMT+02:00 anita dameh <[email protected]>: > >> Dear Aaron, >> >> is it possible to define such block in siesta calculation? I mean define >> a block which identify on what atoms must calculate the pdos? >> >> regards, >> Anita >> >> >> >> On 2 August 2016 at 14:36, Aaron <[email protected]> wrote: >> >>> Hi Luk, >>> >>> The parameter you are looking for is in the tbtrans step >>> >>> TS.TBT.PDOSFrom >>> TS.TBT.PDOSTo >>> TS.TBT.AtomPDOS T >>> >>> Regards, >>> Aaron >>> >>> >>> >>> On 01/08/16 14:58, Luk Keh wrote: >>> >>> Dear users, >>> >>> I would like to extract PDOS contributions of specific atomic species in >>> a molecule - from a TranSIESTA calculation. I know this is easily done with >>> SIESTA but I'm not sure how to do it with TS. Can anybody please give me a >>> hint? >>> >>> Best regards, >>> Luk >>> >>> >>> -- >>> PhD student >>> B321/28 >>> Aaron Thong >>> >>> >> > > > -- > Kind regards Nick >
