[Wien] Regarding failure of making struct and initial file of Hexagonal structure

[saurabh singh]

thanks Peter for your kind help. I use the atomic positions as you suggested like 1/3 2/3 0.25. it works properly and generated second atom as expected.


 
Thanks and regards

Saurabh Singh

IIT Mandi





On Monday, January 27, 2014 2:49 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
 
No.

P6/mmc   is NOT a rhombohedral space group, but a hexagonal one.
Thus NO conversion of positions .....

So just give  a,a,c,alpha,beta,gamma (120)  and
1/3,2/3,0.25  as position of an atom.

The second atom at 2/3,1/3,.75  will be created automatically if you use 
the spacegroup symbol.

PS: make sure you enter 1/3  and not just 0.3333


On 01/27/2014 09:17 AM, saurabh singh wrote:
> I am making struct file for Mg (magnesium) using wien2k_13.
> I have following information of Mg from mincryst
> (http://database.iem.ac.ru/mincryst/s_carta.php?MAGNESIUM+2671)
> structure : Hexagonal
> Spacegroup: P6(3)/mmc with spacegroup No. 194.
> lattice parameter a=b= 3.2095, alpha=beta= 90, gama = 120.
> lattice parameter I am giving of hexagonal structure, where as atomic
> positions I have given of rhombohedral as suggested in wien2k manual.
> when I am making struct file by using the spacegroup or spacegroup
> number i.e. 194.
> then the struct file is not making properly. and while initialising the
> struct file its spacegroup no. is changing from 194 to 191 i.e.
> correspond to spacegroup P6/mmm.
> If I am using lattice type setting (L) while making struct file i.e.
> when it ask :
> would you like to enter Spacegroup or Lattice (S/L)(def=S)?
> then it make the proper struct file and also give the same spcegroup
> while initialising the struct file.
> Therefore I want to know why it is showing problem of changing
> spacegroup while using the spacegroup setting, where as it gives proper
> struct file and iitialisation in Lattice type setting.
> Is it due to Hexagonal structure of system or due to any other problem.
> If you need any further details please let me know.
> Thanks & Regards
> Saurabh Singh IIT mandi
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/

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