Segmentation fault
Posted: 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?
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?