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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x2AC3D877AEF7
#1  0x2AC3D877B4C4
#2  0x343843291F
#3  0xE7DA83 in kpgsph_ at kpgsph.F90:364
#4  0xE7B98D in kpgio_ at kpgio.F90:163
#5  0x500F70 in inwffil_ at inwffil.F90:318
#6  0x4984A4 in gstate_ at gstate.F90:589
#7  0x424A75 in gstateimg_ at gstateimg.F90:421
#8  0x41988B in driver_ at driver.F90:586
#9  0x40FD4C in abinit at abinit.F90:435

Code: Select all

prefix="/usr/local"

enable_mpi="yes"
enable_mpi_io="yes"
with_mpi_prefix="/usr"

with_fft_flavor="fftw3"
with_linalg_flavor="atlas"
with_dft_flavor="atompaw+bigdft+libxc+wannier90"
with_trio_flavor="netcdf+etsf_io+fox"
with_math_flavor="gsl"

with_fft_incs="-I/usr/include/"
with_fft_libs="-L/usr/lib -lfftw3"
with_linalg_libs="-L/usr/lib -llapack -lf77blas -lcblas -latlas"
with_libxc_incs="-I/usr/local/include"
with_libxc_libs="-L/usr/local/lib -lxc"
with_netcdf_incs="-I/usr/include"
with_netcdf_libs="-L/usr/lib -lnetcdf -lnetcdff"
with_etsf_io_incs="-I/usr/include"
with_etsf_io_libs="-L/usr/lib -letsf_io_utils -letsf_io"
with_math_incs="-I/usr/include"
with_math_libs="-L/usr/lib -lgsl -lgslcblas"

enable_gw_dpc="yes"
enable_maintainer_checks="no"
enable_test_timeout="yes"
enable_gui_build="no"

Code: Select all

# Crystalline Al : computation of the phonon spectrum

   ndtset   10
#Set 1 : ground state self-consistency

  getwfk1   0            # Cancel default
  kptopt1   1            # Automatic generation of k points, taking
                         # into account the symmetry
    nqpt1   0            # Cancel default
  tolvrs1   1.0d-20      # SCF stopping criterion (modify default)
  rfphon1   0            # Cancel default
 
#Q vectors for all datasets

#Complete set of symmetry-inequivalent qpt chosen to be commensurate
# with kpt mesh so that only one set of GS wave functions is needed.
#Generated automatically by running GS calculation with kptopt=1,
# nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set
# file as qpt set. Set nstep=1 so only one iteration runs.

     nqpt   1            # One qpt for each dataset (only 0 or 1 allowed)
                         # This is the default for all datasets and must
                         #  be explicitly turned off for dataset 1.

     qpt2   0.00000000E+00  0.00000000E+00  0.00000000E+00
     qpt3   0.00000000E+00  0.00000000E+00  0.00000000E+00
     qpt4   2.50000000E-01  0.00000000E+00  0.00000000E+00
     qpt5   5.00000000E-01  0.00000000E+00  0.00000000E+00
     qpt6   2.50000000E-01  2.50000000E-01  0.00000000E+00
     qpt7   5.00000000E-01  2.50000000E-01  0.00000000E+00
     qpt8  -2.50000000E-01  2.50000000E-01  0.00000000E+00
     qpt9   5.00000000E-01  5.00000000E-01  0.00000000E+00
     qpt10 -2.50000000E-01  5.00000000E-01  2.50000000E-01

#Set 2 : Response function calculation of d/dk wave function 

    iscf2   -3         # Need this non-self-consistent option for d/dk
  kptopt2   2          # Modify default to use time-reversal symmetry
  rfphon2   0          # Cancel default
  rfelfd2   2          # Calculate d/dk wave function only
  tolwfr2   1.0d-23    # Use wave function residual criterion instead

#Set 3 : Response function calculation of Q=0 phonons and electric field pert.

  getddk3   2          # d/dk wave functions from last dataset
  kptopt3   2          # Modify default to use time-reversal symmetry
  rfelfd3   3          # Electric-field perturbation response only

#Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all datasets)

   getwfk   1          # Use GS wave functions from dataset1
   kptopt   3          # Need full k-point set for finite-Q response
   rfphon   1          # Do phonon response
  rfatpol   1 1        # Treat displacements of all atoms
    rfdir   1 1 1      # Do all directions (symmetry will be used)
   tolvrs   1.0d-10     # This default is active for sets 3-10

#######################################################################
#Common input variables

#Definition of the unit cell
    acell   3*7.5204497364  # This is equivalent to   10.61 10.61 10.61
    rprim   0.0  0.5  0.5   # In lessons 1 and 2, these primitive vectors 
            0.5  0.0  0.5   # (to be scaled by acell) were 1 0 0  0 1 0  0 0 1 
            0.5  0.5  0.0   # that is, the default.

#Definition of the atom types
   ntypat   1         # There are two types of atom
    znucl   13        # The keyword "znucl" refers to the atomic number of the 
                      # possible type(s) of atom. The pseudopotential(s) 
                      # mentioned in the "files" file must correspond
                      # to the type(s) of atom. Here, type 1 is the Aluminum,
                      # type 2 is the Arsenic.

#Definition of the atoms
    natom   1         # There are two atoms
    typat   1       # The first is of type 1 (Al), the second is of type 2 (As).
                       
     xred   0.0  0.0  0.0

#Gives the number of band, explicitely (do not take the default)
    nband   40         
    occopt   3
    tsmear  300.00 K

#Definition of the planewave basis set

     ecut   40.0           # Maximal kinetic energy cut-off, in Hartree
pawecutdg  120.0
pawxcdev     0

#Definition of the k-point grid
    ngkpt   4  4  4          
  nshiftk   4              # Use one copy of grid only (default)
   shiftk   0.0 0.0 0.5    # This gives the usual fcc Monkhorst-Pack grid
            0.0 0.5 0.0
            0.5 0.0 0.0
            0.5 0.5 0.5

#Definition of the SCF procedure
     iscf   7          # Self-consistent calculation, using algorithm 5
    nstep   2000         # Maximal number of SCF cycles
   diemac   9.0        # Although this is not mandatory, it is worth to
                       # precondition the SCF cycle. The model dielectric
                       # function used as the standard preconditioner
                       # is described in the "dielng" input variable section.
                       # The dielectric constant of AlAs is smaller that the one of Si (=12).
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
 optforces 1