ndtset     3 

kptopt   1            # Option for the automatic generation of k points
ngkpt    6 6 6          # Density of k points

nshiftk1  1
shiftk1  0. 0. 0.  # This grid is the most economical
prtden1  1         # Print out density
nband1  30
nbandkss1 200
istwfk1 60*1
toldfe1 1.0d-6


optdriver2  3        # Screening calculation
getkss2     -1       # Obtain KSS file from previous dataset
nband2      200       # Bands to be used in the screening calculation
ecutwfn2    10      # Planewaves to be used to represent the wavefunctions
ecuteps2    10.0      # Dimension of the screening matrix
ppmfrq2    16.7 eV  # Imaginary frequency where to calculate the screening
ppmodel2 2

optdriver3  4        # Self-Energy calculation
getkss3     -2       # Obtain KSS file from dataset 1
getscr3     -1       # Obtain SCR file from previous dataset
nband3      200      # Bands to be used in the Self-Energy calculation
ecutwfn3    10.0      # Planewaves to be used to represent the wavefunctions
ecutsigx3   10.0      # Dimension of the G sum in Sigma_x
                     # (the dimension in Sigma_c is controlled by npweps)
nkptgw3      14                # number of k-point where to calculate the GW correction
kptgw3                       # k-points
0             0            0       
0.166667      0.166667     0       
0.333333      0.333333     0       
0.5           0.5          0       
0.333333     -0.5          0       
0.166667     -0.5          0       
0            -0.5          0       
0             0.333333     0       
0             0.166667     0       
0.166667      0.166667     0.166667
0.333333      0.333333     0.333333
0.5           0.5          0.5     
0.5           0.5          0.333333
0.5           0.5          0.166667
bdgw3                   # calculate GW corrections for bands from 4 to 5
           1 16 
           1 16 
           1 16 
           1 16 
           1 16 
           1 16 
           1 16 
           1 16 
           1 16 
           1 16 
           1 16 
           1 16 
           1 16 
           1 16 

# Definition of the unit cell: fcc
acell  3*7.817481548        # This is equivalent to   10.217 10.217 10.217
rprim   1 0 0   # FCC primitive vectors (to be scaled by acell)
        0 1 0
        0 0 1
# Definition of the atom types
ntypat  2         # There is only one type of atom
znucl 56 52          # 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        # They both are of type 1, that is, Silicon.
xred              # Reduced coordinate of atoms
      0.0  0.0  0.0
      0.5 0.5 0.5

# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 30.0          # Maximal kinetic energy cut-off, in Hartree

# Use only symmorphic operations
symmorphi 0

# Definition of the SCF procedure
nstep   5000        # Maximal number of SCF cycles
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.
tolwfr2  1.0d-16   
tolwfr3  1.0d-16   

# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
  iscf 5