The ABINIT Users Mailing List ( CLOSED )

[Aaron <nkleof@gmail.com>]

Dear abinit developers and users:

    I got an error message in .out file of gw calculation, which says:
 outkss: BUG -
  The set of g vectors is inconsistent ! Check source.
  Program does not stop but _KSS file will not be created...
  Action : contact ABINIT group.

The job is still running, but seems no longer echo any progress. I think the error may be caused by wrong settings, and hope someone could correct my input file, which is listed below:
------------------------------------------------------------------------------------------------------
ndtset      3

# Definition of parameters for the calculation of the KSS file
nbandkss1   -1         # Number of bands in KSS file (-1 means the maximum possible)
nband1      17         # Number of (occ and empty) bands to be computed
istwfk1     570*1

# Calculation of the screening (epsilon^-1 matrix)
optdriver2  3        # Screening calculation
getkss2     -1       # Obtain KSS file from previous dataset
nband2      25       # Bands to be used in the screening calculation
ecutwfn2    10      # Cut-off energy of the planewave set to represent the wavefunctions
ecuteps2    18      # Cut-off energy of the planewave set to represent the dielectric matrix
ppmfrq2    16.7 eV  # Imaginary frequency where to calculate the screening

# Calculation of the Self-Energy matrix elements (GW corrections)
optdriver3  4        # Self-Energy calculation
getkss3     -2       # Obtain KSS file from dataset 1
getscr3     -1       # Obtain SCR file from previous dataset
nband3      30       # Bands to be used in the Self-Energy calculation
ecutwfn3     25     # Planewaves to be used to represent the wavefunctions
ecutsigx3     30     # Dimension of the G sum in Sigma_x
                     # (the dimension in Sigma_c is controlled by npweps)
nkptgw3      1                # number of k-point where to calculate the GW correction
kptgw3                       # k-points
  0.000    0.000    0.000
bdgw3       10  15             # calculate GW corrections for bands from 10 to 15


# Data common to the three different datasets

# Definition of the unit cell
acell    9.7351316228E+00  9.7351316228E+00  9.7351316228E+00 Bohr
rprim    8.1659649670E-01  4.0814835635E-01  4.0814835635E-01
         4.0814835635E-01  8.1659649670E-01  4.0814835635E-01
         4.0814835635E-01  4.0814835635E-01  8.1659649670E-01

# Definition of the atom types
ntypat  2
znucl 28 8          # 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.

# Definition of the atoms
natom 4           # There are four atoms
typat  2*1 2*2
xred    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
        5.0000000000E-01  5.0000000000E-01  5.0000000000E-01
        2.5000000000E-01  2.5000000000E-01  2.5000000000E-01
        7.5000000000E-01  7.5000000000E-01  7.5000000000E-01
nsppol         2
spinat    0.0000000000E+00  0.0000000000E+00 -2.0000000000E+00
          0.0000000000E+00  0.0000000000E+00  2.0000000000E+00
          0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
          0.0000000000E+00  0.0000000000E+00  0.0000000000E+00

# Definition of the k-point grid
kptopt  1            # Option for the automatic generation of k points,
nkpt    570
ngkpt   18 18 18
nshiftk 1
shiftk  0.5 0.5 0.5  # These shifts will be the same for all grids

# Use only symmorphic operations
symmorphi 0

# Definition of the planewave basis set
ecut 42          # Maximal kinetic energy cut-off, in Hartree

# Definition of the SCF procedure
nstep   100        # Maximal number of SCF cycles
toldfe  1.0d-8    # Will stop when this tolerance is achieved on total energy
diemac  4.0  
--------------------------------------------------------------------------------------
Thanks in advance.

Best regards,
Aaron