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<mailto:oru...@lakeheadu.ca>> wrote: Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, "Muhammad Sajjad" <sajja...@gmail.com<mailto: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<mailto: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<mailto: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
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