Dear Aaron, thanks for your advice. I wonder in which order the orbital contributions are listed there. E.g. for H, is it 1s(split1) 1s(split2) and so on? Is there a specific scheme? Also, I would like to calculate the specific contributions, e.g. for C 2pz. Do I have to add the split contributions and calculate a mean over all atoms? Does anybody have a "recipe" maybe?
Thanks alot and best regards, Luk 2016-08-08 16:30 GMT+02:00 Aaron <[email protected]>: > Hi Luk, > > Yes. ORBDOS is the DOS projected on the different orbitals of the atoms, > and as you mentioned, is dependent on the basis set > > If you want the projection on all C 2pz orbitals then, as far as I know, > you will have to write a script to manually calculate it from the ORBDOS > file. > > Regards, > > Aaron > On 08/08/16 14:29, Luk Keh wrote: > > 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 >> > > > -- > PhD student > B321/28 > Aaron Thong > >
