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Posted: **Thu Mar 04, 2010 1:56 pm**

Dear all,

I'm attempting to do some HSE06 calculations with VASP.
I'm checking k-point convergence at the moment and I find that VASP crashes quite often. The general problem seems to be:
LAPACK ZPOTRF fails (and then a number: 5, 11, 21, 24)
What is causing this? And how can it be solved?

The used input is:
INCAR

Code: Select all

general:
    SYSTEM = fcc_bulk
    ISTART = 0   ! start from 0: scratch, 1: previous WAVECAR
    ICHARG = 1   ! 1: read old CHGCAR, 2: superposition from atom positions
    ISMEAR = 0  ! 0: Gaussian; 1-N: MP; -5: Tetra+Blochl
    SIGMA = 0.1
    EDIFF = 1.0E-8
    PREC = High  ! to make ROPT=2.0E-4 for LREAL=Auto
    ENCUT = 500  ! ENCUT for O
    LWAVE = .FALSE.
    LCHARGE = .TRUE.
    LVTOT = .FALSE.
    ISPIN = 2  ! include spin
    !MAGMOM =   ! put spins of Ce in same direction
    NBANDS =  24    ! fix number of bands manually
    VOSKOWN = 1  ! important for GGA (PW91) for interpolation of XC
HSE Calculation:
    ISTART = 1
    LHFCALC = .TRUE. ; HFSCREEN = 0.2
    NBANDS = 24
    ALGO = all ; TIME = 0.25
    LMAXFOCK = 4 ! default 4, but we have f electrons=> +1
    ENCUTFOCK = 0 !omit flag for High Quality Calcs
    !NKRED = 2     !omit Flag for High Quality Calcs
dynamic:
    IBRION = -1  ! -1: Fix atoms; 0: MD; 2: ConjGrad relax
    NSW = 0      ! Number electronic steps
parallel:
   LPLANE = .TRUE.
   !NPAR = 1 ; NSIM = 8

KPOINTS for 3x3x3

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K-points
0
Gamma  ! We have a cubic lattice
3 3 3
0 0 0

and POSCAR:

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fcc_bulk
   4.85000000000000
     0.0000000000000000    0.4863029426057665    0.4863029426057665
     0.4863029426057665    0.0000000000000000    0.4863029426057665
     0.4863029426057665    0.4863029426057665    0.0000000000000000
   1
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F

  0.00000000E+00  0.00000000E+00  0.00000000E+00

Thx Danny

Posted: **Thu Mar 11, 2010 2:09 pm**

is there any message in the job.error file? which atom (POTCAR) do you have in your cell?

Posted: **Wed Mar 17, 2010 9:11 am**

it was run interactively on a single cpu. no other error messages were produced.
The potcar used was PBE Cerium (12 electrons)

Posted: **Fri Mar 19, 2010 11:27 am**

Please try to run with ALGO=D (it got rid of the error when I tested your input)

Posted: **Wed Mar 24, 2010 9:00 am**

My Community

LAPACK ZPOTRF failed 5 ...

LAPACK ZPOTRF failed 5 ...

LAPACK ZPOTRF failed 5 ...

LAPACK ZPOTRF failed 5 ...

LAPACK ZPOTRF failed 5 ...

LAPACK ZPOTRF failed 5 ...