The ABINIT Users Mailing List ( CLOSED )

["Amancherla, Sundar (CORP, GEITC)" <Sundar.Amancherla@geind.ge.com>]

I have successfully used the t96.in file and tested for prtcml. It does
output the cml file. I have openbabel (sgi binary downloaded from
http://www.xml-cml.org which when I used to convert the cml file to xyz
file for visualization -

I get a msg saying that openbabel does not support fractional
coordinates!!!... I have XCrysDen and rasmol for visualization. What
would be other suggestions to visualize this data?

Thanks
--
  Aman


-----Original Message-----
From: Xavier Gonze [mailto:gonze@pcpm.ucl.ac.be]
Sent: Friday, August 29, 2003 7:45 PM
To: forum@abinit.org
Subject: Re: [abinit-forum] Question on crystal building


Dear Sundar Amancher,

sundar.amancherla@geind.ge.com wrote:
> Hello
> 
> I am a new user of ABINIT and also electronic structure calculations.
I need a little help in constructing a crystal of alpha-alumina. If I do
not have all the atomic positions (10 atoms) considering a primitive
rhombohedral cell, would it be difficult to create the crystal.
> 
> I have gone through the tutorial and examples' input files, and could
not get how to use the spgroup,brvlatt,natom combination.
> 
> I have these info -
> 
> Spacegroup 167 (R-3c)
> a = 3.621A; b = 0.257A
> 
> Do I need any other info? Could you point me towards an example.
Thanks very much in advance for the help...

There is an example of the setting up of crystallographic
data for Al2O3 (four different possibilities are set up !)
in ~ABINIT/Test_v1/t96.in .
Be careful : this is an example ONLY for the setting of the
crystallographic data. The ecut is much too small ...
Other parameters might have to be adjusted ...

Good continuation,
Xavier