[Wien] symmetry and *in2

[Jack London]

Dear Peter

This time I want to repeat my question in different
angle. 

I calculated 5 layers of Pd(113) surface.

At first, I constructed a cuboid structure
(113_90.struct). (it contains 10 Pd atoms). Using
different k-mesh, :DIS of each case was coverged very
well. For example, when k-mesh is 9*3*1 (irreducible
kpoint is 10), the total energy is -100940.549689 Ry. 

Then, we reduced half of the cuboid volum to get unit
structure (113_106.struct). (it contains only 5 atoms
and angle gamme is not 90 degree but 106 degree).
Also, different k-mesh are used to calculate and each
one was convergence. When k-mesh is 5*9*1 (irreducible
kpoints is 15), the total energy is -50470.403835 Ry. 

For the two slab structures, the thickness of vacuum
is enough. So if we divided the first total energy by
2, the value must be very near to the second total
energy. 
Unfortunately, -100940.549689/2=-50470.2748445 Ry, it
is very different from the second total energy
-50470.403835 Ry. There are the same mistakes of
others different k-meshes.

I don't know it is my fault or the bug of programme. 
(My wien2k code was download on 29, Jan. 2004)

by the way, the two R*Kmaxs are the same. 
I only attach two structure files. (Becase other files
too large). If you want other files, I will send you
again. 

Best Regards

Zhang


	
		
__________________________________
Do you Yahoo!?
Yahoo! Domains – Claim yours for only $14.70/year
http://smallbusiness.promotions.yahoo.com/offer 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: struct.tar.gz
Type: application/x-gzip
Size: 681 bytes
Desc: struct.tar.gz
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040524/9af0fa8f/struct.tar.gz