# rs-CdO LDA+GWA experimental lattice constant :: 4.689 Angstrom
# EcPW 30 Ha
#---------------------------------------------------------------

ndtset   4

kptopt   1
ngkpt    8  8  8

# Dataset1
# usual self-consistent ground-state calculation
# Definition of the k-point grid
nkpt1    60
nshiftk1  4
shiftk1  0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5
prtden1  1         

# Dataset2: calculation of kss file
# Definition of k-points
nkpt2    85
nshiftk2  4
shiftk2  0.0 0.0 0.0
         0.0 0.5 0.5
         0.5 0.0 0.5
         0.5 0.5 0.0
istwfk2  85*1                    # Option needed for Gamma
iscf2    -2             # Non self-consistent calculation
getden2  -1             # Read previous density file
nband2    19
nbandkss2 100      # Number of bands to store in KSS file

# Calculation of the screening (epsilon^-1 matrix)
optdriver3         3        # Screening calculation
getkss3           -1        # Obtain KSS file from previous dataset
nband3           100        # Bands to be used in the screening calculation
ecutwfn3          36        # Cut-off energy of the planewave set to represent the wavefunctions
ecuteps3          40        # Cut-off energy of the planewave set to represent the dielectric matrix
ppmfrq3    22.8 eV          # Imaginary frequency where to calculate the screening

# Calculation of the Self-Energy matrix elements (GW corrections)
optdriver4  4       # Self-Energy calculation
getkss4    -2       # Obtain KSS file from dataset 1
getscr4    -1       # Obtain SCR file from previous dataset
nband4     100      # Bands to be used in the Self-Energy calculation
ecutwfn4   36       # Planewaves to be used to represent the wavefunctions
ecutsigx4  40       # Dimension of the G sum in Sigma_x
                    # (the dimension in Sigma_c is controlled by npweps)
nkptgw4      1      # number of k-point where to calculate the GW correction
kptgw4
  0.000    0.000    0.000
bdgw4      9  10    # calculate GW corrections for bands from 4 to 5

# Common parameters
iscf    7
iprcel  45

#Definition of the unit cell
acell 3*8.861   
rprim  0.0  0.5  0.5   
       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 48 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. 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 3*0.00d0 3*0.5d0  # This keyword indicate that the location of the atoms

#Definition of the planewave basis set
ecut  30.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 9999999     
diemac 5.4        
tolwfr  1.0d-10

# Use only symmorphic operations
symmorphi 0
timopt -1
#