[Wien] space group help

[Ghosh SUDDHASATTWA]

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-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at 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

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