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?
Segmentation fault
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Segmentation fault
Last edited by rudra-b on Thu Jun 21, 2007 9:48 am, edited 1 time in total.
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Segmentation fault
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)
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)
Last edited by admin on Thu Jun 21, 2007 11:26 am, edited 1 time in total.
Segmentation fault
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
I know it is far from any convergence.....but just worried how to due that...i am out of clue
Last edited by rudra-b on Thu Jun 21, 2007 11:49 am, edited 1 time in total.
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- Administrator
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Segmentation fault
please check if it works to set IWAVPR=11 in INCAR
Last edited by admin on Fri Aug 03, 2007 8:32 am, edited 1 time in total.