My Community

Dear VASP' users,

I'm trying performance the following structure of GaSb (5x5), but I don't know the number of KPOINTS required. Just a simple question, are right or wrong the KPOINTS used?

Thank you in advance....

My POSCAR:


(Ga Sb)75 (P1) ~ POSCAR (VASP)
1.0
21.55050000 0.00000000 0.00000000
0.00000000 21.55050000 0.00000000
0.00000000 0.00000000 22.19080000
75 75
Selective dynamics
Direct
0.00000000 0.00000000 0.50000000 T T T
0.10000000 0.10000000 0.36265930 F F F
0.10000000 0.10000000 0.63734070 T T T
0.00000000 0.20000000 0.50000000 T T T
0.10000000 0.30000000 0.36265930 F F F
0.10000000 0.30000000 0.63734070 T T T
0.00000000 0.40000000 0.50000000 T T T
0.10000000 0.50000000 0.36265930 F F F
0.10000000 0.50000000 0.63734070 T T T
0.00000000 0.60000000 0.50000000 T T T
0.10000000 0.70000000 0.36265930 F F F
0.10000000 0.70000000 0.63734070 T T T
0.00000000 0.80000000 0.50000000 T T T
0.10000000 0.90000000 0.36265930 F F F
0.10000000 0.90000000 0.63734070 T T T
0.20000000 0.00000000 0.50000000 T T T
0.30000000 0.10000000 0.36265930 F F F
0.30000000 0.10000000 0.63734070 T T T
0.20000000 0.20000000 0.50000000 T T T
0.30000000 0.30000000 0.36265930 F F F
0.30000000 0.30000000 0.63734070 T T T
0.20000000 0.40000000 0.50000000 T T T
etc...

INCAR:

SYSTEM = (Ga Sb)75 (P1) ~ POSCAR (VASP)

PREC = Accurate
ENCUT = 500
IBRION = 2
NSW = 100
ISIF = 2
ALGO = Normal (blocked Davidson)
NELM = 60
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto


KPOINTS:


Automatic mesh
0
Monkhorst Pack
4 4 4
0. 0. 0.

please make convergence tests to check