Respected Dr. Gosh Many thanks for your kind reply.
I will now check it according to your suggestions. With thanks and kind regards, mamta On Mon, Nov 11, 2013 at 2:20 PM, Ghosh SUDDHASATTWA <ssgh...@igcar.gov.in>wrote: > Please import the cif file in VESTA and see how many atoms you have in 1 > primitive cell. You will get the answer…… > > > > There are three inequivalent atoms in your lattice, by the way….. > > > > *From:* wien-boun...@zeus.theochem.tuwien.ac.at [mailto: > wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Mamta Chauhan > *Sent:* Monday, November 11, 2013 12:56 PM > > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] space group help > > > > Respected Dr. Ghosh > > In my structure file I gave following parameters: > > Title: TaN > > Space group: 189_ P-62m > > Lattice parameters: a=5.196, b=5.196, c=2.911 > > Angles: 90,90,120 > > Inequivalent Atoms:2 > > Atom 1: Ta , Z=73, RMT=1.95 > > Pos1: x= 0.0, y=0.0, z =0.0 > > Pos2: x=.333333, y=.666667, z=0.5 > > Atom 2: N, Z=7, RMT=1.73 > > Pos1: x=.3982, y=0.0, z-0.0 > > and save the structure. > > > But after saving the structure, the position of atoms changed to > > Atom 1: Ta > > Pos1: x=0.0, y=0.0, z=0.0 > > Atom2: N > > Pos1: x=0.3982, y=0.0, z=0.0 > > Pos2: x=0.6072, y=0.6092, z=0.0 > > Pos3: x=0.0, y=0.3982, z=0.0 > > > Please suggest me what is wrong with my structure file. How many atoms > should I take. > > With thanks and regards, > > mamta > ------------------------------ > > No virus found in this message. > Checked by AVG - www.avg.com > Version: 2014.0.4158 / Virus Database: 3629/6818 - Release Date: 11/07/13 > > _______________________________________________ > 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 > >
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