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internal error in subroutine SGRCON: Found some non-integer element in rotation matrix 2

Posted: Wed Jan 13, 2010 7:25 pm
by xqcgalaxy
Hi,
I'm running some job and the following is my INCAR:

ISPIND = 2
ISPIN = 2
MAGMOM= 3*0 3*3 9*4 24*0
PREC = med .
IBRION= 2
NSW=61
ISIF= 3
ENMAX=500
ISMEAR = 1
SIGMA = 0.2
LWAVE = .FALSE.

LMAXMIX = 4
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1 2 2 -1
LDAUU = 0 4.84 4.84 0
LDAUJ = 0 0 0 0
LDAUPRINT = 1

VASP just exit due to the following error:
VERY BAD NEWS! internal error in subroutine SGRCON:
Found some non-integer element in rotation matrix 2

Can anybody help me.

Many thanks

internal error in subroutine SGRCON: Found some non-integer element in rotation matrix 2

Posted: Thu Mar 18, 2010 12:07 pm
by admin
please check the symmetry of your cell (POSCAR, the magnetic moments on each atom). It may also help to increase SYMPREC (depending on the accuracy of data you use in POSCAR)