Re: [Wien] Metallic Behavior of Si 100 layer
Thank you Oleg, the structure file is attached herewith. On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel oru...@lakeheadu.ca wrote: Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear User After relaxation, the Si 100 layer saturated with H is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations. Could you please guide me? Many thanks Muhammad Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. SiH100.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Metallic Behavior of Si 100 layer
Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear User After relaxation, the Si 100 layer saturated with H is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations. Could you please guide me? Many thanks Muhammad Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Metallic Behavior of Si 100 layer
One additional thing; the surface Si layer is closer to the second Si layer, 2.30A, compared to the distance between the two internal Si layers, 2.38A. This may be the reason for the surface conductivity. This may be caused by the lack of the second H atom that would shorten the Si-Si bond at the surface... De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Oleg Rubel oru...@lakeheadu.ca Enviado: domingo, 19 de julio de 2015 04:08 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer In addition to that: The surface is truncated in a way that each Si has *two* dangling bonds. Thus two H-atoms per one Si at the surface are needed to passivate dangling bonds. I enclosed a sketch (I hope it will come through) where the proposed changes are shown for one Si atom. Note that the H-atoms are oriented to keep tetrahedral coordination of Si. I hope it will help Oleg On Jul 19, 2015, at 3:00 PM, delamora delam...@unam.mx wrote: Sorry, I wanted to say symmetrize De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: domingo, 19 de julio de 2015 02:56 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer If you systematize your system you will have a much simpler problem; Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I averaged the positions of the atoms above the plane and the equivalent atom below this plane. After this sgroup changed the structure to a simpler and more symmetric one. Now, here you have 4 Si layers, maybe you can grow the thickness of your system. Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad sajja...@gmail.com Enviado: domingo, 19 de julio de 2015 06:16 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer Thank you Oleg, the structure file is attached herewith. On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel oru...@lakeheadu.ca wrote: Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear User After relaxation, the Si 100 layer saturated with H is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations. Could you please guide me? Many thanks Muhammad Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html Si-surface.pdf ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Metallic Behavior of Si 100 layer
In addition to that: The surface is truncated in a way that each Si has *two* dangling bonds. Thus two H-atoms per one Si at the surface are needed to passivate dangling bonds. I enclosed a sketch (I hope it will come through) where the proposed changes are shown for one Si atom. Note that the H-atoms are oriented to keep tetrahedral coordination of Si. I hope it will help Oleg On Jul 19, 2015, at 3:00 PM, delamora delam...@unam.mx wrote: Sorry, I wanted to say symmetrize De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: domingo, 19 de julio de 2015 02:56 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer If you systematize your system you will have a much simpler problem; Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I averaged the positions of the atoms above the plane and the equivalent atom below this plane. After this sgroup changed the structure to a simpler and more symmetric one. Now, here you have 4 Si layers, maybe you can grow the thickness of your system. Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad sajja...@gmail.com Enviado: domingo, 19 de julio de 2015 06:16 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer Thank you Oleg, the structure file is attached herewith. On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel oru...@lakeheadu.ca wrote: Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear User After relaxation, the Si 100 layer saturated with H is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations. Could you please guide me? Many thanks Muhammad Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html Si-surface.pdf ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] question regarding magetic moment
Dear Rishi Indeed, WIEN2K provides numbers with 4 digits however it does not mean that the value is accurate up to 4 digits. The accuracy will depend on: - the convergence criteria you are using. - the RMT you are using. Indeed the magnetic moment for each atom is estimated inside the muffin-tin radius you have defined. If you use small RMT you will have a significant discrepancy. In addition, you must think about the experimental accuracy. For magnetic moment, I usually consider 2 digits not more. Regards Xavier Rishi Singh rishising...@gmail.com a écrit : Dear wien users I am unable to know that what is accuracy of magnetic moment calculated by wien2k package. Is it true that its accuracy is not up to .0001 Please help me regarding this. I will be highly obliged. Thanks in advance. kind regard Dr R P Singh ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Metallic Behavior of Si 100 layer
If you systematize your system you will have a much simpler problem; Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I averaged the positions of the atoms above the plane and the equivalent atom below this plane. After this sgroup changed the structure to a simpler and more symmetric one. Now, here you have 4 Si layers, maybe you can grow the thickness of your system. Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad sajja...@gmail.com Enviado: domingo, 19 de julio de 2015 06:16 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer Thank you Oleg, the structure file is attached herewith. On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel oru...@lakeheadu.camailto:oru...@lakeheadu.ca wrote: Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.commailto:sajja...@gmail.com wrote: Dear User After relaxation, the Si 100 layer saturated with H is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations. Could you please guide me? Many thanks Muhammad Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. SiH100.struct Description: SiH100.struct ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Metallic Behavior of Si 100 layer
Sorry, I wanted to say symmetrize De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: domingo, 19 de julio de 2015 02:56 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer If you systematize your system you will have a much simpler problem; Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I averaged the positions of the atoms above the plane and the equivalent atom below this plane. After this sgroup changed the structure to a simpler and more symmetric one. Now, here you have 4 Si layers, maybe you can grow the thickness of your system. Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad sajja...@gmail.com Enviado: domingo, 19 de julio de 2015 06:16 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer Thank you Oleg, the structure file is attached herewith. On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel oru...@lakeheadu.camailto:oru...@lakeheadu.ca wrote: Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.commailto:sajja...@gmail.com wrote: Dear User After relaxation, the Si 100 layer saturated with H is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations. Could you please guide me? Many thanks Muhammad Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] K-points for Band structure
Thanks Alpa . I will follow your suggestion and reply back to you If any problem occurs . On Mon, Jul 20, 2015 at 11:10 AM, Alpa Dashora dashora...@gmail.com wrote: Dear Paresh, Save the xcrysden kpoint file as xcrysden.klist. Then in w2web, task section, select band structure window. In the symmetry pop-up, select from xcrysden after that follow the standard procedure as given in UG. Best regards, On Mon, Jul 20, 2015 at 10:57 AM, Paresh Chandra Rout pareshchan...@iiserb.ac.in wrote: Dear all, I want to plot band structure for my system through some high symmetry kpoint path . I have generated the k-point mesh by taking the necessary symmetry points by using xcrysden . But I do not how to use these generayed points in wien2k for band structure calculation and the way to indicate high symmetry symmetry points along with the bands. Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research Bhopal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Alpa Dashora ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
