[Wien] Problem with graphite space group

[Chandrika]

Hi Tom,
Many thanks for the structure file. It worked fine.
Grateful to you for the help.
Best wishes,
Chandrika
----- Original Message ----- 
From: <TPCwien at mklab.ph.rhul.ac.uk>
To: <wien at zeus.theochem.tuwien.ac.at>
Cc: <rcais at cal3.vsnl.net.in>; <TPCwien at mklab.ph.rhul.ac.uk>
Sent: Monday, June 26, 2006 8:04 PM
Subject: Re: [Wien] Problem with graphite space group


>> Hello Wien users,
>> I am having a problem getting Wien working with my graphite structure. 
>> The graphite structure parameters (known values) are :
>> Hexagonal, Space group : 186, P63mc
>> a, b = 2.456, c = 6.696
>> The positions for atoms :
>> Atom 1 : 0, 0, 0
>> Atom 1 (position 2) : 0, 0, 1/2
>> Atom 2 : 1/3, 2/3, 0
>> Atom 2 (position 2) : 2/3, 1/3, 1/2
>> RMT : 1.33 (default)
>> After init_lapw, the outputsgroup file changes the space group to 194.
>> Could anyone suggest how  I can get Wien to accept the correct space 
>> group and what did I do wrong?
>> Thank you for your help,
>> Chandrika
>
> If it is any help to you here is the struct file I used some time ago with
> Wien97.
>
> Regards
> Tom.
>
> Posted & CCed
> -- 
> Tom Crane, Dept. Physics, Royal Holloway, University of London, Egham 
> Hill,
> Egham, Surrey, TW20 0EX, England.
> Email:  T.Crane at rhul.ac.uk
> Fax:    +44 (0) 1784 472794
>


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