orbital ordering, ISYM=3, KPOINTS_FULL

[ce273]

Dear All,

I am looking at orbital ordering effects in LiVO2. I have to break the symmetry of the supercell (ISYM=3) to allow the orbital ordering.

After 5 Davidson steps and during the first RM-DIIS step I get an error message.

"internal error in CHECK_FULL_KPOINTS: KPOINTS_FULL not properly initialised"

I have tried to vary the kpoints mesh and also tried IALGO=38.

Any help would be much appreciated.

Best Wishes,

Chris Eames,
UoBath
UK

My kpoints file is

Automatic mesh
0
Gamma
4 4 2

And my INCAR

SYSTEM=LiVO2
NWRITE=1
ENCUT=800
ISPIN=2
MAGMOM= 27*0 27*0 54*0
LORBIT=11
NBANDS=512
NPAR=16
SIGMA = 0.2
ISMEAR = -5
EDIFF=0.00001
EDIFFG=-0.001
NSW=1
IALGO = 38
IBRION=1
ISIF=3
ISYM=3
SYMPREC=0.0005

[alex]

Hi Chris,

you may think of
- electronic state breaks the symmetry of the K-point mesh
- hexagonal cell? shifted to Gamma-point. good.
- MAGMOM: Do you also have three species in the POTCAR
- smaller k-mesh for starters
- high-spin for starters
- remove SYMPREC, always good for trouble!!

Good luck,

alex