Wow. This is very helpful. Thank you very much Guangping. I really appreciate your detailed response
Regards Ram On Tue, Apr 19, 2011 at 10:02 PM, Guangping Zhang <[email protected]> wrote: > TBTrans: > > 1)How can i specify the atoms only on which i need to calculate the PDOS. > In most cases we would need the PDOS only on the molecule. How to provide > this input to the TBTrans program > From 3.0-rc2 (I do not know whether there is the option in 3.0-rc1. I think > 3.0-rc1 does not work properly for TranSIESTA, so do not use 3.0-rc1 for > TranSIESTA calculation), there are options for one to specify the atom rang > which you want to calculate the PDOS in TBtrans calculation although they > are not refered in the manual.Indeed you can find all the options used to do > the TranSIESTA calculation (fdf.log) and TBtrans calculation(out.fdf). > In your TBtrans input file, > if the first 36 atoms are left electrode atoms, > and 37-50 are scattering region where 42-43 are the molecule atoms, > 51-86 are right electrode atoms, > Then, TS.TBT.PDOSFrom and TS.TBT.PDOSTo is 0 and 0 by default which means > from 37 to 50. And you will find the DOS (third column) and PDOS (forth > column) are the same vaule in the *.AVTRANS. > If you just want to calculate the PDOS in the molecule,you can specify > with: > > TS.TBT.PDOSFrom 42 > TS.TBT.PDOSTo 43 > Transiesta > > 1) How can i plot the electron density and hartree potential as a function > of z axis which is the transport direction (averaged over the x-y direction) > for just DFT calculation and for a calculation after NEGF > about this question, I have no experience. But I think Macroave in the Util > directory maybe helpful. The enclosed is the manual for Macroave. Hope it is > helpful. > >
