Error IERR=5 in band structures calculation spin polarized

Message

jfjobidon · #1 Post by **jfjobidon** » Tue Apr 16, 2013 10:51 am

I did a first relaxation calculation in spin polarized for a graphene layer 6x6 with a vacancy (ISPIN = 2)

Now I'm trying to calculate the band structures. I have this error message :

Error reading item 'EMAX' from file INCAR.
Error code was IERR=5 ... . Found N= 0 data.

Here is my INCAR file :

ICHARG = 11
NWRITE = 2
IALGO = 48
EDIFF = 1E-5

AMIX = 0.5
BMIX = 0.4
PREC = NORMAL
LWAVE = .FALSE.
LREAL = A
NPAR = 6

ISPIN = 2

DOS related values:
ISMEAR = 2 ; SIGMA = 0.2
EMIN = -7.38 ; EMAX = 2.62

What am I doing wrong ?
Thanks
JF Jobidon

#2 Post by **admin** » Mon Apr 22, 2013 10:14 am

this indeed looks strange
please check if it works to write the EMAX tag in a new line. If this does not work either, please check for hidden characters in that INCAR line (use the strings command to do so).

ccccc · #3 Post by **ccccc** » Fri May 03, 2013 11:51 am

dear Admin
I had the same error while DFT+U calculation.

http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?4.13001