Facing Error in Zero Point Calculation
Posted: Mon Mar 18, 2024 9:22 am
I am doing a zero point calculation for 2D Layered structure , but I am getting these following 2 errors:
This is the INCAR , I am using:
ISTART = 0
ICHARG = 2
ISMEAR = 0
SIGMA = 0.02
NSW = 1
POTIM = 0.015
EDIFF = 1E-6
NFREE = 2
ENCUT = 470
ISIF = 2
!EDIFF = 1E-06
IBRION = 6
LREAL = .False.
Prec = A
!ISPIN = 2
!IVDW = 11
!MAGMOM= 181 61
- BRMIX: very serious problems
the old and the new charge density differ
old charge density: 371.99968 new 371.93091
- BRMIX: very serious problems
the old and the new charge density differ
old charge density: 371.99968 new 371.93091
This is the INCAR , I am using:
ISTART = 0
ICHARG = 2
ISMEAR = 0
SIGMA = 0.02
NSW = 1
POTIM = 0.015
EDIFF = 1E-6
NFREE = 2
ENCUT = 470
ISIF = 2
!EDIFF = 1E-06
IBRION = 6
LREAL = .False.
Prec = A
!ISPIN = 2
!IVDW = 11
!MAGMOM= 181 61