Page 1 of 1

DOS ERROR

Posted: Tue Mar 09, 2010 3:34 pm
by DFTSIC
I got an error during DOS calculations as follow:

VERY BAD NEWS! internal error in subroutine IBZKPT:
Routine TETIRR needs special values for the k-mesh shifts! -3


and here is my INCAR file:

# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
# Extra input added by hand
SYMPREC=1e-4
# End of extra input

SYSTEM = (Si7 C8)3 (P1) ~ 431 minimizedSi3/2 0 0 1 surface (VASP)-SINGLE POINT-900eV-K661-LOW-SYMPREC=1e-4

NPAR = 1
PREC = Low
ENCUT = 900
IBRION = -1
NSW = 0
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 = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
# Work Function Options
LVTOT = .TRUE.
IDIPOL = 3
DIPOL = 0.0 0.0 0.5
#
LVTOT = .TRUE.
LELF = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
RWIGS = 1.11 0.77

Should I decrease K mesh to lower values?

Re: DOS ERROR

Posted: Tue Sep 10, 2024 9:38 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP