My Community

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

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP