The ABINIT Users Mailing List ( CLOSED )

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

Hi all,

On the page 15 of the following file:

http://phys.cts.nthu.edu.tw/workshop/focus/20060225/VASP-course-2006-2.pdf

I find the slab's *rprim* of FCC's (001) surface should be:

a_1=a(sqrt(2)/2 0 0)
a_2=a(0 sqrt(2)/2 0)
a_3=a(0 0 C)

Where C=D_v/a + m, and D_v is the Vacuum thickness, m is the the number 
of the slab's layer.

But I also find the following URL:

http://www.phy.ccu.edu.tw/~tcleung/Abinit/chapter5.htm

that is corresponding to the abinit's tutorial lesson 4.  In the above 
URL, I find that the slab's *rprim* of FCC's (001) surface is as 
follows:

rprim   0.5 -0.5  0.0  
       0.5  0.5  0.0
       0.0  0.0  C

I think it a lot, but just cann't figure it out, woudl anyone give me 
some hints?

Thanks in advance.

---
Hongyi Zhao
GnuPG DSA: 0xD108493B