The ABINIT Users Mailing List ( CLOSED )

[Hongyi Zhao <hongyi.zhao@gmail.com>]

Hi all,

Now, I read the abinit's tutorial 4.4, that is *Determination of the 
surface energy of aluminum (100): changing the orientation of the unit 
cell.*, the corresponding url is:

http://www.abinit.org/Infos/Tutorial/lesson_4.html

I am wondering about the follwing things:

1.  For the Aluminum (100) surface which is representing by a 
slab within a supercell, how can I know the correspongding acell, rprim 
and xred?  For this case, what's the corresponding part should looks 
like in the input file?  In addition, I feel it is so difficult for me to 
visualization it in my mind, would anyone give me some tricks on this 
thing?

2.  How many atoms should I use for that supercell?

3.  The tutorial said: The corresponding directions are [-1 1 0] and [1 
1 0]. The direction perpendicular to the surface is [0 0 1]. There is no 
primitive cell of bulk aluminum based on these vectors, but a doubled 
cell. 

But I just cann't understand this thing, would anyone give me some 
hints in detail?

Thanks in advance

---
Hongyi Zhao
GnuPG DSA: 0xD108493B