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 **
[SIESTA-L] Drude term
Dear user I want to calculate real and imaginary parts of the permittivity for some metals (for cluster not bulk). How can I include Drude term for intarband transition of the permittivity? In the *.EPSIMG, (was generated after optical calculation) the value of W_p is written 0.000. I think this value should be non-zero, to include Drude term. How can I determinate W_p? Regards, Eliya
Re: [SIESTA-L] Drude term
OK. Now I understand. Thank you. Best regards, /Guangping On 04/27/2015 07:02 PM, Pu ZHANG wrote: I'm not familiar with SIESTA, but in case some electrons might contribute to the interested energy range, however they are too expensive to consider explicitly, like the d wlwcteons of noble metals. Phenomenological description is an approximation. This is what I meant. On Tuesday, April 28, 2015, Guangping Zhang zgp...@126.com mailto:zgp...@126.com wrote: Dear Pu Zhang, As far as I know, the Drude term in SIESTA is omega_p*omega_p, and the Drude contribution to the dielectric function is added by the simple Drude model, -omega_p*omega_p/omega/(omega+i*gamma) where i is the imaginary unit. Therefore, Drude term used in SIESTA is to account for the effect of the free electrons. However, for cluster in SIESTA, all the transitions from occupied to unoccupied orbitals are taken into account in the interested energy range. I think this would include the 'free electrons' and the 'bound electrons' in the energy range in the current framework in SIESTA. So, what do you mean by a contribution from deeper transitions, could you please give more information on this? /Guangping On 04/27/2015 05:11 PM, Pu ZHANG wrote: I suppose the so-called intraband contribution is just the part of the permittivity which is not described by the simple Drude model. Then it doesn't necessarily apply to bulk material. For cluster it can also get contribution from deeper transitions. I guess it's possible to implement this somehow... Best regards, Pu Zhang -- Faculty at School of Physics, Huazhong University of Science and Technology Room 819 (N.), Yifu Science and Technology Building 1037 Luoyu Road, Wuhan, China E-mail: puzhang0...@hust.edu.cn javascript:_e(%7B%7D,'cvml','pu...@fotonik.dtu.dk'); Homepage: www.researchgate.net/profile/Pu_Zhang4 http://www.researchgate.net/profile/Pu_Zhang4 Phone: +86 18871860394 On Mon, Apr 27, 2015 at 9:34 PM, Guangping Zhang zgp...@126.com javascript:_e(%7B%7D,'cvml','zgp...@126.com'); wrote: Dear Eliya, For a cluster, I think there is no energy bands, therefore no intraband transition. /Guangping On 2015/4/27 14:43, Eliya Asmani wrote: Dear Guangping Thanks for the your quick reply. As I know the intarband transition (Drude term) is very important for my case. I'm so sorry! What is your mean about Drude term is only for a system with at least one dimension periodical you mean the Siesta code can't calculate for cluster system or Drude term is not important in cluster system? Eliya On Mon, Apr 27, 2015 at 4:21 PM, Guangping Zhang zgp...@126.com javascript:_e(%7B%7D,'cvml','zgp...@126.com'); wrote: Dear Eliya, I think you do not need to include the Durde term for a cluster calculation. The Drude term is only available for a system with at least one dimension periodical. Kind regards, /Guangping On 04/27/2015 12:44 PM, Eliya Asmani wrote: Dear user I want to calculate real and imaginary parts of the permittivity for some metals (for cluster not bulk). How can I include Drude term for intarband transition of the permittivity? In the *.EPSIMG, (was generated after optical calculation) the value of W_p is written 0.000. I think this value should be non-zero, to include Drude term. How can I determinate W_p? Regards, Eliya -- Best regards, Pu Zhang -- Faculty at School of Physics, Huazhong University of Science and Technology Room 819 (N.), Yifu Science and Technology Building 1037 Luoyu Road, Wuhan, China E-mail: puzhang0...@hust.edu.cn mailto:pu...@fotonik.dtu.dk Homepage: www.researchgate.net/profile/Pu_Zhang4 http://www.researchgate.net/profile/Pu_Zhang4 Phone: +86 18871860394
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*
Re: [SIESTA-L] Drude term
Dear Guangping Thanks for the your quick reply. As I know the intarband transition (Drude term) is very important for my case. I'm so sorry! What is your mean about Drude term is only for a system with at least one dimension periodical you mean the Siesta code can't calculate for cluster system or Drude term is not important in cluster system? Eliya On Mon, Apr 27, 2015 at 4:21 PM, Guangping Zhang zgp...@126.com wrote: Dear Eliya, I think you do not need to include the Durde term for a cluster calculation. The Drude term is only available for a system with at least one dimension periodical. Kind regards, /Guangping On 04/27/2015 12:44 PM, Eliya Asmani wrote: Dear user I want to calculate real and imaginary parts of the permittivity for some metals (for cluster not bulk). How can I include Drude term for intarband transition of the permittivity? In the *.EPSIMG, (was generated after optical calculation) the value of W_p is written 0.000. I think this value should be non-zero, to include Drude term. How can I determinate W_p? Regards, Eliya
Re: [SIESTA-L] Drude term
Dear Eliya, I think you do not need to include the Durde term for a cluster calculation. The Drude term is only available for a system with at least one dimension periodical. Kind regards, /Guangping On 04/27/2015 12:44 PM, Eliya Asmani wrote: Dear user I want to calculate real and imaginary parts of the permittivity for some metals (for cluster not bulk). How can I include Drude term for intarband transition of the permittivity? In the *.EPSIMG, (was generated after optical calculation) the value of W_p is written 0.000. I think this value should be non-zero, to include Drude term. How can I determinate W_p? Regards, Eliya
Re: [SIESTA-L] Drude term
Dear Eliya, For a cluster, I think there is no energy bands, therefore no intraband transition. /Guangping On 2015/4/27 14:43, Eliya Asmani wrote: Dear Guangping Thanks for the your quick reply. As I know the intarband transition (Drude term) is very important for my case. I'm so sorry! What is your mean about Drude term is only for a system with at least one dimension periodical you mean the Siesta code can't calculate for cluster system or Drude term is not important in cluster system? Eliya On Mon, Apr 27, 2015 at 4:21 PM, Guangping Zhang zgp...@126.com mailto:zgp...@126.com wrote: Dear Eliya, I think you do not need to include the Durde term for a cluster calculation. The Drude term is only available for a system with at least one dimension periodical. Kind regards, /Guangping On 04/27/2015 12:44 PM, Eliya Asmani wrote: Dear user I want to calculate real and imaginary parts of the permittivity for some metals (for cluster not bulk). How can I include Drude term for intarband transition of the permittivity? In the *.EPSIMG, (was generated after optical calculation) the value of W_p is written 0.000. I think this value should be non-zero, to include Drude term. How can I determinate W_p? Regards, Eliya
Re: [SIESTA-L] Drude term
I suppose the so-called intraband contribution is just the part of the permittivity which is not described by the simple Drude model. Then it doesn't necessarily apply to bulk material. For cluster it can also get contribution from deeper transitions. I guess it's possible to implement this somehow... Best regards, Pu Zhang -- Faculty at School of Physics, Huazhong University of Science and Technology Room 819 (N.), Yifu Science and Technology Building 1037 Luoyu Road, Wuhan, China E-mail: puzhang0...@hust.edu.cn pu...@fotonik.dtu.dk Homepage: www.researchgate.net/profile/Pu_Zhang4 Phone: +86 18871860394 On Mon, Apr 27, 2015 at 9:34 PM, Guangping Zhang zgp...@126.com wrote: Dear Eliya, For a cluster, I think there is no energy bands, therefore no intraband transition. /Guangping On 2015/4/27 14:43, Eliya Asmani wrote: Dear Guangping Thanks for the your quick reply. As I know the intarband transition (Drude term) is very important for my case. I'm so sorry! What is your mean about Drude term is only for a system with at least one dimension periodical you mean the Siesta code can't calculate for cluster system or Drude term is not important in cluster system? Eliya On Mon, Apr 27, 2015 at 4:21 PM, Guangping Zhang zgp...@126.com wrote: Dear Eliya, I think you do not need to include the Durde term for a cluster calculation. The Drude term is only available for a system with at least one dimension periodical. Kind regards, /Guangping On 04/27/2015 12:44 PM, Eliya Asmani wrote: Dear user I want to calculate real and imaginary parts of the permittivity for some metals (for cluster not bulk). How can I include Drude term for intarband transition of the permittivity? In the *.EPSIMG, (was generated after optical calculation) the value of W_p is written 0.000. I think this value should be non-zero, to include Drude term. How can I determinate W_p? Regards, Eliya
Re: [SIESTA-L] Drude term
Dear Pu Zhang, As far as I know, the Drude term in SIESTA is omega_p*omega_p, and the Drude contribution to the dielectric function is added by the simple Drude model, -omega_p*omega_p/omega/(omega+i*gamma) where i is the imaginary unit. Therefore, Drude term used in SIESTA is to account for the effect of the free electrons. However, for cluster in SIESTA, all the transitions from occupied to unoccupied orbitals are taken into account in the interested energy range. I think this would include the 'free electrons' and the 'bound electrons' in the energy range in the current framework in SIESTA. So, what do you mean by a contribution from deeper transitions, could you please give more information on this? /Guangping On 04/27/2015 05:11 PM, Pu ZHANG wrote: I suppose the so-called intraband contribution is just the part of the permittivity which is not described by the simple Drude model. Then it doesn't necessarily apply to bulk material. For cluster it can also get contribution from deeper transitions. I guess it's possible to implement this somehow... Best regards, Pu Zhang -- Faculty at School of Physics, Huazhong University of Science and Technology Room 819 (N.), Yifu Science and Technology Building 1037 Luoyu Road, Wuhan, China E-mail: puzhang0...@hust.edu.cn mailto:pu...@fotonik.dtu.dk Homepage: www.researchgate.net/profile/Pu_Zhang4 http://www.researchgate.net/profile/Pu_Zhang4 Phone: +86 18871860394 On Mon, Apr 27, 2015 at 9:34 PM, Guangping Zhang zgp...@126.com mailto:zgp...@126.com wrote: Dear Eliya, For a cluster, I think there is no energy bands, therefore no intraband transition. /Guangping On 2015/4/27 14:43, Eliya Asmani wrote: Dear Guangping Thanks for the your quick reply. As I know the intarband transition (Drude term) is very important for my case. I'm so sorry! What is your mean about Drude term is only for a system with at least one dimension periodical you mean the Siesta code can't calculate for cluster system or Drude term is not important in cluster system? Eliya On Mon, Apr 27, 2015 at 4:21 PM, Guangping Zhang zgp...@126.com mailto:zgp...@126.com wrote: Dear Eliya, I think you do not need to include the Durde term for a cluster calculation. The Drude term is only available for a system with at least one dimension periodical. Kind regards, /Guangping On 04/27/2015 12:44 PM, Eliya Asmani wrote: Dear user I want to calculate real and imaginary parts of the permittivity for some metals (for cluster not bulk). How can I include Drude term for intarband transition of the permittivity? In the *.EPSIMG, (was generated after optical calculation) the value of W_p is written 0.000. I think this value should be non-zero, to include Drude term. How can I determinate W_p? Regards, Eliya
Re: [SIESTA-L] Drude term
I'm not familiar with SIESTA, but in case some electrons might contribute to the interested energy range, however they are too expensive to consider explicitly, like the d wlwcteons of noble metals. Phenomenological description is an approximation. This is what I meant. On Tuesday, April 28, 2015, Guangping Zhang zgp...@126.com wrote: Dear Pu Zhang, As far as I know, the Drude term in SIESTA is omega_p*omega_p, and the Drude contribution to the dielectric function is added by the simple Drude model, -omega_p*omega_p/omega/(omega+i*gamma) where i is the imaginary unit. Therefore, Drude term used in SIESTA is to account for the effect of the free electrons. However, for cluster in SIESTA, all the transitions from occupied to unoccupied orbitals are taken into account in the interested energy range. I think this would include the 'free electrons' and the 'bound electrons' in the energy range in the current framework in SIESTA. So, what do you mean by a contribution from deeper transitions, could you please give more information on this? /Guangping On 04/27/2015 05:11 PM, Pu ZHANG wrote: I suppose the so-called intraband contribution is just the part of the permittivity which is not described by the simple Drude model. Then it doesn't necessarily apply to bulk material. For cluster it can also get contribution from deeper transitions. I guess it's possible to implement this somehow... Best regards, Pu Zhang -- Faculty at School of Physics, Huazhong University of Science and Technology Room 819 (N.), Yifu Science and Technology Building 1037 Luoyu Road, Wuhan, China E-mail: puzhang0...@hust.edu.cn javascript:_e(%7B%7D,'cvml','pu...@fotonik.dtu.dk'); Homepage: www.researchgate.net/profile/Pu_Zhang4 Phone: +86 18871860394 On Mon, Apr 27, 2015 at 9:34 PM, Guangping Zhang zgp...@126.com javascript:_e(%7B%7D,'cvml','zgp...@126.com'); wrote: Dear Eliya, For a cluster, I think there is no energy bands, therefore no intraband transition. /Guangping On 2015/4/27 14:43, Eliya Asmani wrote: Dear Guangping Thanks for the your quick reply. As I know the intarband transition (Drude term) is very important for my case. I'm so sorry! What is your mean about Drude term is only for a system with at least one dimension periodical you mean the Siesta code can't calculate for cluster system or Drude term is not important in cluster system? Eliya On Mon, Apr 27, 2015 at 4:21 PM, Guangping Zhang zgp...@126.com javascript:_e(%7B%7D,'cvml','zgp...@126.com'); wrote: Dear Eliya, I think you do not need to include the Durde term for a cluster calculation. The Drude term is only available for a system with at least one dimension periodical. Kind regards, /Guangping On 04/27/2015 12:44 PM, Eliya Asmani wrote: Dear user I want to calculate real and imaginary parts of the permittivity for some metals (for cluster not bulk). How can I include Drude term for intarband transition of the permittivity? In the *.EPSIMG, (was generated after optical calculation) the value of W_p is written 0.000. I think this value should be non-zero, to include Drude term. How can I determinate W_p? Regards, Eliya -- Best regards, Pu Zhang -- Faculty at School of Physics, Huazhong University of Science and Technology Room 819 (N.), Yifu Science and Technology Building 1037 Luoyu Road, Wuhan, China E-mail: puzhang0...@hust.edu.cn pu...@fotonik.dtu.dk Homepage: www.researchgate.net/profile/Pu_Zhang4 Phone: +86 18871860394
[SIESTA-L] how to compile constr.f file for my system
Dear users I want to relax part of my system using constr.f file. At first step, I don’t know how to compile constr.f file for my system. At next step, is the compiled constr.f file included in my work directory? Could you help me please? Thanks in advance, Regards. Nadia Salami
Re: [SIESTA-L] how to compile constr.f file for my system
Hi, 1) Look for constr.f into */Src/include 2) change/edit according to your needs, and copy it to */Src 3) recompile Siesta Regards, Roberto On 04/27/2015 01:40 PM, Nadia Salami wrote: Dear users I want to relax part of my system using constr.f file. At first step, I don’t know how to compile constr.f file for my system. At next step, is the compiled constr.f file included in my work directory? Could you help me please? Thanks in advance, Regards. Nadia Salami
Re: [SIESTA-L] how to compile constr.f file for my system
You have formatted the fortran code erroneously: 1) Correct your mistakes in the fortran code (look up how fortran files should be formatted) 2) Change the fortran format to fortran 90, this is easier as there are less restrictions on the formatting, if you do this, change the file ending to .f90 instead of .f, and be sure to only have Src/constr.f90 and not Src/constr.f in the directory. 2015-04-28 5:31 GMT+02:00 Nadia Salami nadiasala...@gmail.com: Dear users, In order to compile constr.f for my system, I follow Roberto's guidance. So, I act as bellow: 1. I have edited constr.f file which is attached. 2. I copy it to */Src 3. when I type make in the Src directory to recompile Siesta, I have faced to the following error: mpif90 -c -g -O2 `FoX/FoX-config --fcflags` ~/siesta-3.2/Src/constr.f ~/siesta-3.2/Src/constr.f:27. double precision amass(na), cell(3,3), fa(3,na), Error: Invalid character in name at (1) ~/siesta-3.2/Src/constr.f:28. .stress(3,3), xa(3,na) 1 Error: Invalid character in name at (1) ~/siesta-3.2/Src/constr.f:34. +fa(3,8)+fa(3,9)+fa(3,10)+fa( 1 Error: Invalid character in name at (1) ~/siesta-3.2/Src/constr.f:35. +fa(3,15)+fa(3,16)+fa(3,17)+ 1 Error: Invalid character in name at (1) ~/siesta-3.2/Src/constr.f:36. +fa(3,21)+fa(3,22)+fa(3,23)+ 1 Error: Invalid character in name at (1) ~/siesta-3.2/Src/constr.f:37. +fa(3,27)+fa(3,28)+fa(3,29)+ 1 Error: Invalid character in name at (1) ~/siesta-3.2/Src/constr.f:40. +amass(7)+amass(8)+amass(9)+ 1 Error: Invalid character in name at (1) ~/siesta-3.2/Src/constr.f:41. +amass(13)+amass(14)+amass(15) 1 Error: Invalid character in name at (1) ~/siesta-3.2/Src/constr.f:42. +amass(19)+amass(20)+amass(21) 1 Error: Invalid character in name at (1) ~/siesta-3.2/Src/constr.f:43. +amass(25)+amass(26)+amass(27) 1 Error: Invalid character in name at (1) ~/siesta-3.2/Src/constr.f:45. fa(3,1) = fz * amass(1)/tmass 1 Error: 'fa' at (1) is not a variable ~/siesta-3.2/Src/constr.f:46. fa(3,2) = fz * amass(2)/tmass 1 Error: 'fa' at (1) is not a variable ~/siesta-3.2/Src/constr.f:47. fa(3,3) = fz * amass(3)/tmass 1 Error: 'fa' at (1) is not a variable ~/siesta-3.2/Src/constr.f:48. fa(3,4) = fz * amass(4)/tmass 1 Error: 'fa' at (1) is not a variable ~/siesta-3.2/Src/constr.f:49. fa(3,5) = fz * amass(5)/tmass 1 Error: 'fa' at (1) is not a variable ~/siesta-3.2/Src/constr.f:50. fa(3,6) = fz * amass(6)/tmass 1 Error: 'fa' at (1) is not a variable ~/siesta-3.2/Src/constr.f:51. fa(3,7) = fz * amass(7)/tmass 1 Error: 'fa' at (1) is not a variable ~/siesta-3.2/Src/constr.f:52. fa(3,8) = fz * amass(8)/tmass 1 Error: 'fa' at (1) is not a variable ~/siesta-3.2/Src/constr.f:53. fa(3,9) = fz * amass(9)/tmass 1 Error: 'fa' at (1) is not a variable ~/siesta-3.2/Src/constr.f:54. fa(3,10) = fz * amass(10)/tmass 1 Error: 'fa' at (1) is not a variable ~/siesta-3.2/Src/constr.f:55. fa(3,11) = fz * amass(11)/tmass 1 Error: 'fa' at (1) is not a variable ~/siesta-3.2/Src/constr.f:56. fa(3,12) = fz * amass(12)/tmass 1 Error: 'fa' at (1) is not a variable ~/siesta-3.2/Src/constr.f:57. fa(3,13) = fz * amass(13)/tmass 1 Error: 'fa' at (1) is not a variable ~/siesta-3.2/Src/constr.f:58. fa(3,14) = fz * amass(14)/tmass 1 Error: 'fa' at (1) is not a variable ~/siesta-3.2/Src/constr.f:59. fa(3,15) = fz * amass(15)/tmass 1 Error: 'fa' at (1) is not a variable Fatal Error: Error count reached limit of 25. make: *** [constr.o] Error 1 Also, I have attached arch.make file. I don't now how to get rid of it. Could you guide me to solve the error, please? Thanks in advance, Regards, Nadia Salami -- Kind regards Nick
[SIESTA-L] How can calculate electric transitions
Dear all For calculation of dielectric function, it needs electric transitions (i|z|f) that |i and |f are initial and final states. In the Siesta code, imaginary and real part of dielectric function is calculated but I want to know, is it possible to have matrix element like (i|z|f) verses energy (E_i-E_f). Best regards Eliya
