Convergence issue in slab calculations with Zero-Kpointss
Posted: Thu Jul 27, 2023 4:55 am
Hi,
I am running a PBE calculation with zero kpoints for a slab. The INCAR file is such:
However, in the OSZICAR, the EDIFF reaches 1E-05 but still has not converged and still running. What can be the issues? The oszicar file is attached.
I am running a PBE calculation with zero kpoints for a slab. The INCAR file is such:
Code: Select all
# Wave calculation
ISTART = 0
ICHARG = 2
# general
ENCUT = 500
LWAVE = .TRUE.
# SCF specific setting
IBRION = -1
NSW = 0
ISMEAR = 0
SIGMA = 0.02
EDIFF = 1E-5
NELM = 300
# LORBIT = 11
LSORBIT=.TRUE.
SAXIS= 0 0 1
ISYM=0
# For large systems
LREAL=Auto
ALGO=FAST
LPLANE =.TRUE.
However, in the OSZICAR, the EDIFF reaches 1E-05 but still has not converged and still running. What can be the issues? The oszicar file is attached.