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Facing Error in Zero Point Calculation

Posted: Mon Mar 18, 2024 9:22 am
by arupmahata
I am doing a zero point calculation for 2D Layered structure , but I am getting these following 2 errors:
  • 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

Re: Facing Error in Zero Point Calculation

Posted: Mon Mar 18, 2024 10:52 am
by andreas.singraber
Hello!

Please attach all your input and output files according to the forum posting guidelines. Thank you!

Best,
Andreas Singraber