# rs-CdO LDA+GWA experimental lattice constant :: 4.689 Angstrom
# Part I: ground state calculation 
# EcPW 30 Ha
#---------------------------------------------------------------

kptopt   1
ngkpt    8  8  8

# usual self-consistent ground-state calculation
# Definition of the k-point grid
nkpt     60
nshiftk   4
shiftk   0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5
prtden   1         
prtwfk   1         

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