[Wien] space group help

[Mamta Chauhan]

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 <ssghosh at 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-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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