My Community

Hi dear all,

During a static calculation with B3LYP functional I ve got this error:


ROT: 74 -0.221551226899E+06 -0.48924E+04 0.629E+01
ROT: 75 -0.227676740163E+06 -0.61255E+04 0.604E+01
gam=****** g(H,U,f)= 0.399E+01-0.109E+01-0.665E+04 ort(H,U,f) =-0.720E+00 0.123E+01 0.121E+00
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
.
.
.

This is my INCAR:

ISTART = 1
ICHARG = 0

ENCUT = 430
ISMEAR = 1
SIGMA = 0.15
NELM = 75

IBRION = -1
NSW = 0

GGA = B3
VOSKOWN = 1
NBANDS = 200
LREAL = .TRUE.
ALGO = All

LHFCALC = .TRUE.
TIME = 0.4
AEXX = 0.2
AGGAX = 0.72
AGGAC = 0.81
ALDAC = 0.19

ADDGRID = .TRUE.
PREC = Medium
EDIFF = 5E-3
EDIFFG = -0.02

LMAXMIX = 4
ISPIN = 2
ISYM = 0
LORBIT = 11

I really appreciate any helps or suggestions.

Cheers

I had this problem when trying some calculations of my own. I found what fixed this problem for me was specifying IALGO = 5X, which are all optimized for hybrid functionals. It should speed up your calculations, as well. If this doesn't work, then try recompiling VASP.