When I compute the dos with PBE, I get reasonable results, but when I use HSE06 the partial DOS's seem reasonable but the total DOS is not and is less then the partials and doesn't show the Nd f-states. If this is not obvious user error like I am missing an input parameter I can post all the files. But these are slow calculations! I include the PBE and HSE06 Nd and total DOS's.
I should have at least posted the INCAR:
SYSTEM = "X"
Electronic minimization
NCORE=24
ENCUT = 400
EDIFF = 1E-7
LREAL = Auto
ISTART = 1
ISYM = 3
#NELMIN = 12
LSORBIT = .True.
LWAVE = .True.
LCHARG = .True.
NWRITE = 3
LHFCALC=.TRUE.
HFSCREEN=0.2
GGA=PE
ISIF=1
NSW=0
KPAR=12
ALGO=ALL
ISEARCH=1
HFRCUT=-1
NELM=300
DOS
NEDOS = 4000
LORBIT = 11
ISPIN = 2
MAGMOM = 0 0 2 0 0 -2 36*0
SAXIS = 0 0 1
Orbital Moment
LORBMOM = T
You can delete this topic! It is OK here!
I just posted the wrong figure is all! Here is the one showing the problem:
Hello!
Am I now correct, that there is still an issue? If so, could you please upload all relevant input/output files (see forum posting guidelines) of all steps involving your calculation? This will make it much simpler for us to identify issues in your workflow or the INCAR tags. Thank you!
Best,
Andreas Singraber