Band structure calculation

[jfjobidon]

Hi

I want to calculate the band structure for 2 systems : a small one (4 atoms) and a large one (399) atoms.

I already made a first calculation for both systems to converge.

For the small system, I used this KPOINTS file :

Automatic
0
GMonk-P
21 21 1
0 0 0

2D system so I need only 1 K point in z direction

For the large system, is used fewer K points :

Automatic
1
Reciproque
0.666666 0.333333 0. 1.

Now I want to calculate the band struture

1) small system

I can get a band structure out of this with : ICHARG = 11

My question : do I need a finer k-mesh grid before calculating the band struture ? I mean doing a static selfconsistent run with more K points (like 42 42 1).

2) large system

To get a more accurate band structure (and DOS) I think I MUST do a static selfconsistent run with more KPOINTS.

question : Am I doing OK with this configuration ?

in INCAR :

ISTART = 1 : restart from previous charge density
NSW = 0 : no ionic loop, just an electronic loop
IBRION = -1 : no ionic update (ions are kept fixed)

in KPOINTS :

Automatic
0
GMonk-P
3 3 1
0 0 0

And only after that, I can calculate the band struture.

Thanks
JF

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