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Hi all,

I am getting a LAPACK: Routine ZPOTRF failed! 1 with following INCAR file:
SYSTEM =
ISTART = 0
ICHARG = 1
ALGO = Fast
NPAR = 4
LPLANE = .True.
NSIM = 4
LWAVE = .False.
LCHARG = .False.
ISYM = 2
PREC = High
#NELM = 300
#NBANDS = 1550
ISMEAR = 1
SIGMA = 1.0
NSW = 30
IBRION = 2
ISIF = 0
EDIFFG = -0.005
EDIFF = 1.0E-05
LREAL = Auto

...
RMM: 4 -0.399045122836E+03 0.97870E-04 -0.27139E-04 29075 0.411E-02 0.163E-02
RMM: 5 -0.399045112518E+03 0.10318E-04 0.13245E-05 23990 0.118E-02 0.696E-03
RMM: 6 -0.399045106885E+03 0.56334E-05 0.38304E-05 18519 0.593E-03
2 F= -.39904511E+03 E0= -.39902637E+03 d E =-.242130E-01
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.024213 1 .order -0.024442 -0.027651 -0.021233
step: 4.0000(harm= 4.3087) dis= 0.02960 next Energy= -399.080464 (dE=-0.596E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.399069257233E+03 -0.39907E+03 -0.12879E+00 27968 0.199E+00 0.281E-01
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP

Any suggestions?

Jim

please check if
-- the changes in the ionic configuration from step 2->3 are reasonable (probably they are) Usually EDIFFG=-0.01 is a sufficient criterium for full convergence of the structure. However, please have a look at the forces of the 2nd ionic step of your run: if they are small (you are close enough to the minimum) , please change to IBRION=1
-- the error persists if you use the Davidson algorithm only (ALGO=Normal)