Workfunction of compound slab
Posted: Thu Jun 02, 2011 3:19 pm
When I try to simulate the workfunction of the compound slab like TiN, the vacuum level split to two sides (like dipole)if I choose the same number of atoms for Ti and N. And the delta of the energy is big: ~3.2eV. Isn't it artificial? Since the dipoles should be cancelled due to the symmetry. So how can I get an unique workfunction number as in real case? Thanks!
The POSCAR I used is as below:
fcc:
4.18
0.70710678 0.0 0.0
-0.35355339 0.6123724 0.0
0.0 0.0 5.1961523999999998
4 4
Direct
0.0 0.0 0.0
0.33333 0.66666 0.11111
0.66666 0.33333 0.22222
0.00000 0.00000 0.33333
-0.33333 -0.66666 0.055555
0.0 0.00 0.16666
0.33333 -0.33333 0.27777
-0.33333 -0.66666 0.38888
The INCAR file is:
ENMAX = 400
general:
SYSTEM = clean TiN (111) surface
ISTART = 0
ICHARG = 2
ISMEAR = 2 ; SIGMA = 0.2
ALGO=V
NBANDS = 35
special:
LVTOT = .TRUE.
And KPOINTS file is:
K-Points
0
Monkhorst-Pack
11 11 1
0 0 0
<span class='smallblacktext'>[ Edited ]</span>
The POSCAR I used is as below:
fcc:
4.18
0.70710678 0.0 0.0
-0.35355339 0.6123724 0.0
0.0 0.0 5.1961523999999998
4 4
Direct
0.0 0.0 0.0
0.33333 0.66666 0.11111
0.66666 0.33333 0.22222
0.00000 0.00000 0.33333
-0.33333 -0.66666 0.055555
0.0 0.00 0.16666
0.33333 -0.33333 0.27777
-0.33333 -0.66666 0.38888
The INCAR file is:
ENMAX = 400
general:
SYSTEM = clean TiN (111) surface
ISTART = 0
ICHARG = 2
ISMEAR = 2 ; SIGMA = 0.2
ALGO=V
NBANDS = 35
special:
LVTOT = .TRUE.
And KPOINTS file is:
K-Points
0
Monkhorst-Pack
11 11 1
0 0 0
<span class='smallblacktext'>[ Edited ]</span>