Dear Aaron, thanks for your reply. The TS.TBT.AtomPDOS may be what I was looking for. So, using this entry, a .ORBDOS file is generated but I don't fully understand the entries in this file. Obviously, it has the form "[atom index] [E-Ef] [pdos1] ... [pdosN]", right? The [pdos_] entries correspond to the pdos on the different basis functions on this atom? Now I have 5 [pdos] entries on a H atom. Why this, does it depend on the basis set? Also, some authors plot the pdos of the scattering region and e.g. the pdos of C 2pz orbitals. But from the definition of the pdos, it is contains the projection onto a specific orbital. How can we then apply it to a set of orbitals of this type? I think I don't understand the concept right.
Thanks alot and best regards, Luk 2016-08-03 17:05 GMT+02:00 Nick Papior <[email protected]>: > I was answering about transiesta, this question was originally about > transiesta. > > 2016-08-03 16:00 GMT+02:00 anita dameh <[email protected]>: > >> 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 >>> >> >> > > > -- > Kind regards Nick >
