[Wien] space group of the structure

[Gavin Abo]

Choose for example 38_Cm2m in StructGen of w2web and enter the lattice 
parameters and atomic positions in that setting.  Under initialize 
calc., after the "x sgroup" step the following message should appear:

warning: !!! Bravais lattice has changed.
sgroup found: 38 (A m m 2)

If that was correct, I would expect it to show "sgroup found: 38 (C m 2 
m)".  However, from the message, you can see that I choose wrongly as it 
shows that WIEN2k sgroup needs me to provide a struct file in the 38 
Amm2 setting.

So even though alternative spacegroup settings like 38_B2mm and 38_Cm2m 
are in the list, I don't think they work.  My guess is that it might be 
because one of the developers started development to allow entry in the 
different settings and have a converter to convert them into the one 
setting that sgroup uses, but development stopped or went a different 
direction for that (e.g., use Bilbao Crystallographic Server instead).

Therefore, select the 38_Amm2 in StructGen of w2web and enter the 
lattice parameters and atomic positions in the Amm2 setting.

To convert between the settings, you can use Bilbao Crystallographic 
Server's SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ] (select 
C 2 m m for Initial and A m m 2 for Final).  Or there is VESTA + 
cif2struct, if you prefer that [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10478.html ].

On 2/7/2017 9:05 AM, shaymlal dayananda wrote:
> Dear Users and developers
>
> Space group of my structure is 38 /C2mm (orthorhombic). But this is 
> not in WIEN2k given space group. So what structure symmetry I should 
> select?
>
> Thank you in advance
>
> Chami
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