The ABINIT Users Mailing List ( CLOSED )

[Aaron <nkleof@gmail.com>]

Dear abinit developers and users:

    I met with a bug message while doing gw calculation. The system is NiO, and the case.in file was edited based on tgw1_2.in in tutorial. The error message says:
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 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.
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  The job is still running, but no further message being exported to case.out file. And the job has been run for 37hours.
  I have tried this calculation twice, and the same problem occured in both. Maybe the problem was caused by my wrong input, hence I listed my case.in below, and hope someone could help me to correct it. Thanks in advance.
-------------------------case.in----------------------------------
ndtset   3

# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
kptopt1    1
nkpt1    570
ngkpt1   18 18 18
nshiftk1   1
shiftk1   0.5 0.5 0.5

# Definition of the SCF procedure
toldfe1  1.0d-8
prtden1  1   # Print out density

# Dataset2: calculation of kss file
# Definition of k-points
kptopt2  0              # K-points will be provided
nkpt2    1              # Take only 1 k-point:
kpt2     0.0  0.0  0.0  # the Gamma point
istwfk2  1              # Option needed for special k-points like Gamma
# Definition of the SCF procedure
iscf2    -2             # Non self-consistent calculation
getden2  -1             # Read previous density file
tolwfr2  1.0d-10      # Still get it converged
nband2   17

# Definition of parameters for the calculation of the kss file
nbandkss2 -1        # Number of bands in KSS file (the maximum possible)

# Dataset3: Calculation of the screening (epsilon^-1 matrix)
optdriver3  3
getkss3     -1
nband3      25
ecutwfn3    10
ecuteps3    18
ppmfrq3    16.7 eV

#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
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
ecut 42
# Use only symmorphic operations
symmorphi 0

nstep 100
diemac 4.0
timopt -1
iscf 5
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