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
```

Danny