ZnS has a F-centered cell and 2 atoms in the primitive cell. When you create a 2x1x1 cell, this can no longer be face-centered, thus one has to change to a P-lattice.
However, the primitive cube contains 4 times as many atoms, so ZnS has 8 atoms in a cube, and thus your 2x1x1 cell has 16. A bit of basic solid state physics or crystallography, ..... Am 04.03.2013 07:12, schrieb AJAY SINGH VERMA: > Sir 1 thing i want to kw is that i had a struct file of ZnS with 2 atoms(unit > cell) and i got for 2X1X1 supercell 16 atoms in struct file..Is this correct? > > > ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------- > From: ssghosh at igcar.gov.in > To: wien at zeus.theochem.tuwien.ac.at > Date: Mon, 4 Mar 2013 11:34:15 +0530 > Subject: Re: [Wien] Supercell calculations > > You have to copy the super.struct file to the *.struct file and run > init_lapw. The initialization will change the symmetry of your supercell > accordingly due to indium doping. > > Remember, you may also have to minimize the forces when you do supercell > calculations. > > ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------- > > *From:*wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at > zeus.theochem.tuwien.ac.at] *On Behalf Of *AJAY SINGH VERMA > *Sent:* Monday, March 04, 2013 11:28 AM > *To:* wien zeus > *Subject:* [Wien] Supercell calculations > > hello all, > > can any one tell me how to use supercell calculations for bulk. > > I tried it, for ZnS for which i have 2 atom in unit cell, made 2X1X1 > supercell, the super.struct contains 16 atoms..How??not understanding > > Moreover, I had to make changes in it..Let one Zn is replaced by Indium..The > calculation proceeds in a strange way..calculations give struct file in > between init_lapw.. > which shows one atom number less than the atoms in the supercell.struct > > 1)Is that net considering Indium ? > > 2)If i had to change the name of the file to ZnSIn after doping one Indium > atom? > > Please help..I am not been able to do calculations..moreover i dont get a > proper tutorial for this? > > waiting for the response > > Ajay > > > _______________________________________________ Wien mailing list Wien at > zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------
