The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Dear Dr. Bobade,

Please read the FAQ again :
http://www.abinit.org/ABINIT/Infos/FAQ.htm#NoResponce
http://www.abinit.org/ABINIT/Infos/FAQ.htm#Difference
Then you might want to post again your question with some modifications
that could help us to grasp (not to guess !) what you were doing ...

Regards,
Masayoshi

P.S. I have received some questions in personal correspondence so far,
but please redirect them to forum@abinit.org, for us to share 
information
on ABINIT effectively.  (Other experts could also be helpful ...)
Thanks for your kind understanding !

On 2004/02/07, at 19:15, santosh_bobade@yahoo.com wrote:

> Dear Abinit user
> I have calculate Total Energy for BaTiO3( Tetragonal)
> When I use space group 123 and natom =4, it gives me -55.05 Hat.
> when I use atomic cordinates, it predicts the correct sace group but 
> Total
> energy is 68.
> I am quite confused about this behaviour. In my opinion, Energy shoul 
> have same value for both
> i used a=b=3.98, c=4.03 and ecut =40 for both run
> can anybody throw light on this aspect?
>
> With Regards and Bestwish
> Santosh Bobade
> IIT Bombay
> India