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

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

#1 Post by xqcgalaxy » Wed Jan 13, 2010 7:25 pm

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
Last edited by xqcgalaxy on Wed Jan 13, 2010 7:25 pm, edited 1 time in total.

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

#2 Post by admin » Thu Mar 18, 2010 12:07 pm

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)
Last edited by admin on Thu Mar 18, 2010 12:07 pm, edited 1 time in total.

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