vasp5.3.3: Segmentation fault occured when writing wavefunction
Posted: Tue Jun 11, 2013 3:18 pm
Dear all,
I'm using VASP 5.3.3 compiled with Intel 2013 and FFTW 3.3. Everything is ok except one case when I'm doing HSE06 calculation for Sb, hexagonal unitcell containing 6 atom. Everything is ok until VASP start writing wavefunction. Any idea would be greatly appreciated.
Thank you in advance,
ERROR:
KPOINTS: 6x6x3
INCAR:
I'm using VASP 5.3.3 compiled with Intel 2013 and FFTW 3.3. Everything is ok except one case when I'm doing HSE06 calculation for Sb, hexagonal unitcell containing 6 atom. Everything is ok until VASP start writing wavefunction. Any idea would be greatly appreciated.
Thank you in advance,
ERROR:
Code: Select all
DMP: 19 -0.337785495550E+02 -0.32091E-03 -0.15400E-03 816 0.274E-03 0.290E-03
N E dE rms(c)
ROT: 1 -0.339225440658E+02 -0.86148E-04 0.151E-03
ROT: 2 -0.339225442792E+02 -0.21345E-06 0.889E-04
gam= 0.382 g(H,U,f)= 0.746E-04 0.505E-04 0.217E-08 ort(H,U,f) = 0.972E-04-0.280E-04 0.288E-08
DMP: 20 -0.337786419238E+02 -0.92369E-04 -0.60594E-04 816 0.125E-03 0.692E-04
1 F= -.33778642E+02 E0= -.33778641E+02 d E =-.980525E-06
writing wavefunctions
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libopen-pal.so.0 00002B8ED3B2A9FA Unknown Unknown Unknown
libopen-pal.so.0 00002B8ED3B29945 Unknown Unknown Unknown
libmpi.so.0 00002B8ED342BF39 Unknown Unknown Unknown
libmpi.so.0 00002B8ED3427D5A Unknown Unknown Unknown
libmpi.so.0 00002B8ED33C2E7E Unknown Unknown Unknown
libmpi_f77.so.0 00002B8ED314D904 Unknown Unknown Unknown
vasp53.nzhalf 00000000004A44EA m_sum_d_ 1031 mpi.F
vasp53.nzhalf 00000000005154BC mrg_grid_rl_plane 1432 mgrid.F
vasp53.nzhalf 0000000000A6AE0D fileio_mp_outchg_ 764 fileio.F
vasp53.nzhalf 0000000000491A22 MAIN__ 4223 main.F
vasp53.nzhalf 000000000044ED6C Unknown Unknown Unknown
libc.so.6 00002B8ED5392CDD Unknown Unknown Unknown
vasp53.nzhalf 000000000044EC69 Unknown Unknown Unknown
INCAR:
Code: Select all
PREC = medium
ENCUT = 400
ISMEAR = 0
SIGMA = 0.05
NEDOS = 9999
NBANDS = 24
LREAL = .FALSE.
LMAXMIX = 4
LORBIT = 11
ISPIN = 1
ISTART = 0
ICHARG = 2
IBRION = -1
ISIF = 2
LELF = .TRUE.
NSIM = 1
LHFCALC = .TRUE.
ALGO = Damped
HFSCREEN = 0.2
TIME = 0.4
PRECFOCK = Normal