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 > >
