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

Xavier,

Thanks very much for the info. I will try looking in to the test file.

--
  Aman (Sundar Amancherla)


-----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