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.
Total HSE06 DOS does not include f-states
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ronald_cohen
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Total HSE06 DOS does not include f-states
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ronald_cohen
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Re: Total HSE06 DOS does not include f-states
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