I have recently run into a problem which got me quite puzzled. In my study I am comparing DFT and DFT+U optimized structures. In a second step, I use a HSE06 calculation to generate accurate electronic structures. Although the structures are visually the same (and have the same reported symmetry), one case(DFT+U optimized) gives me the error:

internal error in SET_INDPW_FULL: insufficient memory

While the other(DFT optimized) runs happily to the end.

Does anyone have any experience with this error? And knows how to resolve it or knows where it come from?

The INCAR file used is this one:

- Code: Select all
`general:`

SYSTEM = Cr2O3_ZnSub_NUDfree_h221

ISTART = 0

ICHARG = 1

ISMEAR = 0

SIGMA = 0.05

EDIFF = 1.0E-4

PREC = Accurate

ENCUT = 600

LWAVE = .TRUE.

LCHARG = .TRUE.

LVTOT = .FALSE.

LVHAR = .FALSE.

ISPIN = 2

VOSKOWN = 1

LASPH = .TRUE.

dynamic:

IBRION = -1

NSW = 0

parallel:

LPLANE = .TRUE.

NPAR = 2 ; KPAR = 2

dos-properties

LORBIT = 11

EMIN = -70

EMAX = 35

NEDOS = 10500

magnetic properties for HSE06:

!NUPDOWN = free

!ISYM = 0

MAGMOM = 2.0 3*4.0 4*-4.0 4*4.0 4*-4.0 4*4.0 4*-4.0 4*4.0 4*-4.0 4*4.0 4*-4.0 4*4.0 4*-4.0 72*0.0

LORBIT = 11

LMAXMIX = 4

AMIX = 0.2

BMIX = 0.0001

AMIX_MAG = 0.8

BMIX_MAG = 0.0001

HSE06 parameters:

ALGO = A

LHFCALC = .TRUE.

HFSCREEN = 0.2

AEXX = 0.25

AGGAX = 0.75

AGGAC = 1.0

ALDAC = 1.0

PRECFOCK = N

NKRED = 1

NELM = 30

Thank you.

Danny