Thanks a lot Prof Artacho..I will now work very hard to learn the fatband..
On Mon, Apr 27, 2015 at 1:02 PM, Emilio Artacho <[email protected]> wrote: > 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 > > -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 700009, West Bengal, India.* * Ph no-+91-9830512232*
