The ABINIT Users Mailing List ( CLOSED )

[Aaron <nkleof@gmail.com>]

Dear abinit developers and users:

    A error message kept showing up in my gw calculation, and it says:
-------------------------------------------------------------------------
 Opening file for KS structure output: gw_rougho_DS2_KSS
 number of Gamma centered plane waves   3261
 number of Gamma centered shells    354
 number of bands   3261
 maximum angular momentum components      4
 number of symmetry operations  6 (without inversion)
   *   g( 1)=  0  0  0
   *   g( 2)= -2 -2 -2
   *   g( 3)=  2  2  2
   *   g( 4)= -2  0  0
   *   g( 5)=  2  0  0
   *   g( 6)=  0  2  0
   *   g( 7)=  0 -2  0
   *   g( 8)=  0  0 -2
   *   g(3255)= 22 28 24
   *   g(3256)= 28 22 24
   *   g(3257)=-28-22-24
   *   g(3258)=-24-22-28
   *   g(3259)= 24 22 28
   *   g(3260)= 22 24 28
   *   g(3261)=-22-24-28
-P-0000
-P-0000  k-point   1   SPIN UP:

 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 system is AFII type NiO, and the job is to roughly generate KSS file.
That is to say, the job includes two dataset. One is usual scf, another is
screening. I planned to do convergence study after this job and finally 
compute
gw energy. The input file for this job is listed below. I hope someone could
give me some advices.
------------------------------------------------------------
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    6
ecuteps3    7
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
-------------------------------------------------------

Best regards,
Aaron