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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