Re: [SIESTA-L] partial band structure
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 ea...@cam.ac.uk 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 ea...@cam.ac.uk 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, fthe...@iesl.forth.gr wrote: Yes. It is easy to be done, thanks to Andrei Postnikov's utility fmpdos.f. You have to use as input the .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- 79, 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- 79, 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, e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, 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, e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*
Re: [SIESTA-L] partial band structure
Yes. It is easy to be done, thanks to Andrei Postnikov's utility fmpdos.f. You have to use as input the .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- 79, 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 **
Re: [SIESTA-L] partial band structure
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, fthe...@iesl.forth.gr wrote: Yes. It is easy to be done, thanks to Andrei Postnikov's utility fmpdos.f. You have to use as input the .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- 79, 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- 79, West Bengal, India.* * Ph no-+91-9830512232*
Re: [SIESTA-L] partial band structure
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 ea...@cam.ac.uk 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, fthe...@iesl.forth.gr wrote: Yes. It is easy to be done, thanks to Andrei Postnikov's utility fmpdos.f. You have to use as input the .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- 79, 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- 79, 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, e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu -- Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, 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, e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu
Re: [SIESTA-L] partial band structure
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, fthe...@iesl.forth.gr wrote: Yes. It is easy to be done, thanks to Andrei Postnikov's utility fmpdos.f. You have to use as input the .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- 79, 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- 79, 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, e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu
Re: [SIESTA-L] partial band structure
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 ea...@cam.ac.uk 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, fthe...@iesl.forth.gr wrote: Yes. It is easy to be done, thanks to Andrei Postnikov's utility fmpdos.f. You have to use as input the .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- 79, 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- 79, 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, e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*
[SIESTA-L] partial band structure
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- 79, West Bengal, India.* * Ph no-+91-9830512232*
