fatbands gives you that kind of information E
On Apr 27, 2015, at 9:24 AM, Suman Chowdhury wrote: > My question is, is it possible to identify the bands arising out due to > transition of electron from a particular orbital..Suppose I want to identify > the bands due to the pi bonded p_z orbital of graphene. Is it possible in > siesta.. > > On Mon, Apr 27, 2015 at 12:41 PM, Emilio Artacho <[email protected]> wrote: > Not sure what you mean, maybe you are talking about the > utility fatbands in the Util directory? > > Emilio > > On Apr 27, 2015, at 8:25 AM, Suman Chowdhury wrote: > >> I am not talking about partial DOS...I want to know about partial band >> structure...I know how to calculate partial DOS by using fmpdos.f... >> >> On Mon, Apr 27, 2015 at 11:42 AM, <[email protected]> wrote: >> Yes. It is easy to be done, thanks to Andrei Postnikov's utility fmpdos.f. >> You have to use as input the xxxx.PDOS output file of SIESTA and another >> file where you include details on which partial DOS you want (atom and/or >> orbitals). >> >> >> > Dear User >> > As we all know partial density of states can be calculated easily by using >> > SIESTA...But in many papers I have seen partial band structure that is >> > which band is due to which orbital...is there any way to do that in >> > SIESTA.. >> > >> > -- >> > >> > >> > >> > *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- >> > 700009, West Bengal, India.* >> > * Ph no-+91-9830512232* >> > >> >> >> ********************************************************* >> Dr Zacharias G. Fthenakis >> Research Associate >> Institute of Electronic Structure and Laser (I.E.S.L.) >> Foundation for Research and Technology Hellas (FO.R.T.H.) >> Vassilika Vouton P.O. Box 1527 71003 Heraklion Crete Greece >> Phone +30 2810 391824 >> FAX +30 2810 391305 >> webpage: http://esperia.iesl.forth.gr/~fthenak >> ********************************************************** >> >> >> >> >> -- >> Senior research fellow >> Dept. of Physics, >> University of Calcutta >> Kolkata- 700009, West Bengal, India. >> Ph no-+91-9830512232 >> > > -- > Emilio Artacho > > CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge > Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, > [email protected], +34 943 574039, http://theory.nanogune.eu > > > > > -- > Senior research fellow > Dept. of Physics, > University of Calcutta > Kolkata- 700009, West Bengal, India. > Ph no-+91-9830512232 > -- Emilio Artacho CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, [email protected], +34 943 574039, http://theory.nanogune.eu
