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