Segmentation fault

Message

rudra-b · #1 Post by **rudra-b** » Thu Jun 21, 2007 9:48 am

this is my INCAR for a 8 atom cluster
ISTART = 1
INIWAV = 0
ICHARG = 0

NBANDS = 39

EDIFF = 0.0001
EDIFFG = -0.005

IBRION = 1
NSW = 300
POTIM = .6

PREC = medium
ISMEAR = -1
SIGMA = 0.001

ISPIN = 2
NUPDOWN = 16
VOSKOWN = 1

IALGO = 38
LDIAG = .TRUE.
NELM = 40
NELMIN = 4
NELMDL = 0

IMIX = 4
AMIX = 0.2
BMIX = 0.0001
#--------------- save memory--------------
ISYM = 0
LCHARG = .FALSE.
LELF = .FALSE.
LWAVE = .TRUE.

but after each ionic iteration its giving segmentation fault.e.g.
DAV: 39 -0.509613721432E+02 -0.13609E-02 -0.22295E-03 224 0.389E-01 0.913E-01
DAV: 40 -0.509598610359E+02 0.15111E-02 -0.19242E-03 224 0.314E-01
1 F= -.50959861E+02 E0= -.50959861E+02 d E =-.509599E+02 mag= 15.9971
Segmentation fault

I have failed to find any apparent source of this error. can anyone plz tell me why?

#2 Post by **admin** » Thu Jun 21, 2007 11:26 am

unfortunately, I have no clue (at least from INCAR).
Does the segfault occur if you use a different ionic relaxation algorithm and for other systems as well?
However, please note that your first ionic step was not converged, it finished because NELM was reached, not because the convergence condition was fulfilled. Hence, the forces of this geometry may be very inaccurate. Combined with the large POTIM you chose, this may lead to an unreasonable geometry (please check XDATCAR) for the next step.
please also try to decrease the optimization level for the compilation of vasp (especially for dynbra)

rudra-b · #3 Post by **rudra-b** » Thu Jun 21, 2007 11:49 am

this thing is happenning only for this system only and not other that is running on the same machine.
I know it is far from any convergence.....but just worried how to due that...i am out of clue

#4 Post by **admin** » Fri Aug 03, 2007 8:32 am

please check if it works to set IWAVPR=11 in INCAR