Dear Delamore and Oleg Thank you very much for your kind suggestions. @Delamore: The attached structure is in fine symmetry and I am trying this for further calculations and will update once done with the calculations.
@Oleg: I understood your point. Dangling bonds and less than required Si-Si distance are prominent reason of sending the Si 100 in metallic category. Could you please guide me how to add second H atom at the surface with Si? If possible please add the structure your made. True Regards M. Sajjad KAUST, KSA. On Mon, Jul 20, 2015 at 12:08 AM, Oleg Rubel <oru...@lakeheadu.ca> wrote: > 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 > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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