My Community

Dear All,

In my PROCAR file the band energies go;

band 22 # energy -13.13957964 # occ. 1.00000000
band 23 # energy -13.12218059 # occ. 1.00000000
band 24 # energy -13.12218059 # occ. 1.00000000
band 25 # energy -1.00856235 # occ. 1.00000000
band 26 # energy -1.00856235 # occ. 1.00000000

ie a big discontinuity in the energy. This means that all of the important d-states are missing. In the DOS the states are visible but if I view the PARCHG over the energy range -3 to -8 eV it contains nothing.

Can anyone please help?

Chris

SYSTEM=LiVO2
NWRITE=1
ENCUT=800
ISPIN=2
NUPDOWN=54
LORBIT=11
NBANDS=432
NPAR=16
LPLANE= T
LREAL = T
SIGMA = 0.2
ISMEAR = 0
EDIFF=0.00001
EDIFFG=-0.001
NSW=1
ALGO = F
IBRION=1
ISIF=3
SYMPREC=1e-04
ISYM=3

NUPDOWN=54