The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear "New beginner",

You might learn a lot by going through the ABINIT's FAQ prepared
by Mikami-san,
http://www.abinit.org/ABINIT/Infos/FAQ.htm
In particular,
http://www.abinit.org/ABINIT/Infos/FAQ.htm#newbie_DFT
or
http://www.abinit.org/ABINIT/Infos/FAQ.htm#Review

Please, read these papers, read also some of the references
mentioned in these papers, and come back to the forum mailing
list if needed.

hygrogen@hotmail.com wrote:
> Abinitiors: hi, I am a new beginner of Abinit. I feel confused in some basic 
> definations as
> following: 1) etotal is definated as the ration of energy to a reduced cell, 
> or a single atom, or
> cell volume? If it is the first, how to calculate the single atom energy in a 
> cell consisting of A
> kind and B kind atoms?

Etotal is the total energy per unit cell, the particular
cell that you defined thanks to the input variables rprim and acell .


> 2) about K- point sampling: when I set up a supercell in a fcc Al, the basic 
> vectors of supercell
> are 1/2[1 0 -1]    1/2[0 1 -1]  [1 1 1] in fact this crystal structure is the 
> same as f.c.c.,   but
> the etotal by this slab is different from the result by f.c.c at the 0.0x Ha! 
> my ecut is 6.0 as the
> tutorial 4.3, what cause this difference? how to solve this question?
Your question is difficult to understand. Please sent the input files
as attachments, as well as the relevant parts of output files.

Good continuation,
Xavier Gonze