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["Huiyong Deng" <hydeng2007@gmail.com>]

Dear Abinit user,

 

Employing the GW approximation, these days, I've be calculating the InAs band gap (about 0.34eV). However, the calculation doesn't go on afer calculating the KSS files, and there is no tips about ERRORs.What 's wrong with me?  Can you help me? The input file and .files are as following. Thank you very much!

 

InAs. files

--------------

InAs.in
InAs.out
InAsi
InAso
InAs
../../abinit-4.6.5/Psps_for_tests/lda_fhi/49-In-4d.LDA.fhi
../../abinit-4.6.5/Psps_for_tests/lda_fhi/33-As.LDA.fhi

===========================

InAs.in

---------------------------

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)

kssform 1          #added

nband1      9         # Number of (occ and empty) bands to be computed
istwfk1     10*1

#mpspso 1     #added


# Calculation of the screening (epsilon^-1 matrix)
optdriver2  3         # Screening calculation
getkss2     -1       # Obtain KSS file from previous dataset
nband2       17       # Bands to be used in the screening calculation
ecutwfn2    2.1      # Cut-off energy of the planewave set to represent the wavefunctions
ecuteps2    3.6      # Cut-off energy of the planewave set to represent the dielectric matrix
plasfrq2    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     5.0     # Planewaves to be used to represent the wavefunctions
ecutsigx3     6.0     # 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    0.000    0.000
bdgw3       4   5             # calculate GW corrections for bands from 4 to 5


# Data common to the three different datasets

# Definition of the unit cell: fcc
acell   3*11.4        # This is equivalent to   10.217 10.217 10.217
rprim  0.0   0.5  0.5   # FCC primitive vectors (to be scaled by acell)
       0.5   0.0  0.5  
       0.5  0.5   0.0

# Definition of the atom types
ntypat  2         # There is only one type of atom
znucl 49 33           # 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, the only type is Silicon.
                        
# Definition of the atoms
natom 2           # There are two atoms
typat  1 2         

xred              # Reduced coordinate of atoms
      0.0  0.0  0.0
      0.25 0.25 0.25


# Definition of the k-point grid
kptopt  1            # Option for the automatic generation of k points,
nkpt    10
ngkpt    4 4 4 
nshiftk 4
shiftk  0.5 0.5 0.5  # These shifts will be the same for all grids
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5

# Use only symmorphic operations
symmorphi 0

# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 23          # Maximal kinetic energy cut-off, in Hartree

# Definition of the SCF procedure
nstep   20        # Maximal number of SCF cycles
toldfe  1.0d-6    # Will stop when this tolerance is achieved on total energy
diemac  12.0      # 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.
                  # Here, we follow the prescription for bulk silicon.

 

===================

Sincerely

Xiao Deng