[Wien] Symmetry operation issue

[Vargheese, Deenamma]

Thanks

 

Deena

 

 

________________________________

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh
SUDDHASATTWA
Sent: Tuesday, October 04, 2011 9:41 AM
To: 'A Mailing list for WIEN2k users'
Subject: Re: [Wien] Symmetry operation issue

 

How will it have the symmetry operations when you have not run 

x sgroup

and then 

x symmetry 

 

After entering the structure in w2web, enter the %change in RMT, and
then run the initialization through w2web.

 

 

 

 

________________________________

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Vargheese,
Deenamma
Sent: Tuesday, October 04, 2011 6:31 PM
To: wien at zeus.theochem.tuwien.ac.at
Cc: Vargheese, Deenamma
Subject: [Wien] Symmetry operation issue

 

Hi:

 

We have installed the Wine2k package recently and I am trying to run the
example on TiC given in the user guide. 

When I enter the space group provided in the example I get the following
message.

 

Splitting of equivalent positions not available.
To split you must select a lattice type

 

I don't get this message if I provide the lattice type as F.  In both
case when I look at the structure file it does not contain any symmetry
operations.  Then I tried to create the structure file using cif2struct,
I have the same issue here too, it generates the structure file with no
symmetry operations.  

 

I would really appreciate any help or hint to solve this issue.

 

 

Thanks

Deena

 

PS:

 

 

I did do a quick search on the archive, but could not locate anything
related to this. 

 

 

 

 

 

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