Result different for different K mesh and different between self consistent and non self consistent
Posted: Thu Jul 08, 2010 2:37 pm
Hi I am calculating with two k-mesh:
Monkhorst pack: 12 12 12
and : 41 41 41
using VASP 4.6.36 with same setting in INCAR:
PREC=NORMAL
ENCUT=400
ISMEAR=-5
I got different band gap:
12 12 12: -0.070 eV(pseudo gap)
41 41 41: -0.16 eV
That's huge difference.
How every if I do non self-consistent with kmesh of 41x41x41 from scf for both cases with setting:
ICHARG=11
ISTART=1
I Got got similar result:
12 12 12 -> 41 41 41: -0.086eV
41 41 41 -> 41 41 41: -0.084eV
Any idea how that happens?
Thanks
Monkhorst pack: 12 12 12
and : 41 41 41
using VASP 4.6.36 with same setting in INCAR:
PREC=NORMAL
ENCUT=400
ISMEAR=-5
I got different band gap:
12 12 12: -0.070 eV(pseudo gap)
41 41 41: -0.16 eV
That's huge difference.
How every if I do non self-consistent with kmesh of 41x41x41 from scf for both cases with setting:
ICHARG=11
ISTART=1
I Got got similar result:
12 12 12 -> 41 41 41: -0.086eV
41 41 41 -> 41 41 41: -0.084eV
Any idea how that happens?
Thanks