[Wien] symmetry and *in2

[Jack London]

Dear Peter

I tried LDA calculation on the two structures of  Pd
(113) surface. Unfortunately, we also got large energy
 difference between two different structures. 

double unit cell, k-mesh is 9*3*1 (10 irreducible
kpoints), total energy is -100846.106689 Ry. (if
divided by 2, it is -50423.0533445 Ry)

primitive unit cell, k-mesh is 5*9*1 (15 irreducible
kpoints), total energy is -50423.185031 Ry. 

We also check (115) and (117) surface in GGA. The
total eneries of such two different structure are 
really different. A very curious thing is: 

In (113) calculation, the two energies is different
from the first digit of decimal. 
In (115) calculation, the two energies is different
from the second digit of decimal.
In (117) calculation, the two energies is different
from the third digit of decimal.

I think it is a serious problem. But it is difficult 
for me to find out.

Best Regards
Zhang


	
		
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