internal error in SET_INDPW_FULL: insufficient memory

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internal error in SET_INDPW_FULL: insufficient memory

Postby DannyVanpoucke » Wed Dec 06, 2017 10:31 am

Dear VASPers,

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
DannyVanpoucke
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Re: internal error in SET_INDPW_FULL: insufficient memory

Postby alex » Fri Dec 08, 2017 11:14 am

Hi Danny,

it looks like you are running into trouble with the k-point set.
- Do you have a hexagonal cell? Cr2O3 suggests so...
- Did you center the mesh at the gamma point?
Otherwise you might create a HUGE number of k-points, because you are off symmetry with the set.

Cheers,

alex
alex
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Location: Germany

Re: internal error in SET_INDPW_FULL: insufficient memory

Postby DannyVanpoucke » Wed Dec 13, 2017 9:51 am

Hi Alex,

Yes, indeed the cell is hexagonal, and yes the k-points are Gamma centered.
The strange thing is that the same calculation for DFT(+U) works fine. (If I would have gotten the same error there I would have been less amazed.)

Danny
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