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- From: Xavier Gonze <gonze@pcpm.ucl.ac.be>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] Question on crystal building
- Date: Fri, 29 Aug 2003 16:15:03 +0200
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
- Question on crystal building, sundar . amancherla, 08/29/2003
- Re: [abinit-forum] Question on crystal building, mmikami, 08/29/2003
- Re: [abinit-forum] Question on crystal building, mmikami, 08/29/2003
- Re: [abinit-forum] Question on crystal building, Xavier Gonze, 08/29/2003
- Re: [abinit-forum] Question on crystal building, mmikami, 08/29/2003
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