# Crystalline silicon 
 #
 # Computation of the band structure.
 # First, a SCF density computation, then a non-SCF band structure calculation.
 
 ndtset 5
 
 #Dataset 1 : usual self-consistent calculation
 kptopt1 1          # Option for the automatic generation of k points,
                   # taking into account the symmetry
 nshiftk1 4
 shiftk1  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
 ngkpt1  8 8 8  
 prtden1  1         # Print the density, for use by dataset 2
 tolwfr1 1.0d-12
 tolwfr 1.0d-08
 
 #Dataset 2 : the band structure
 iscf2    -2
 getden2  -1
 kptopt2  -3
 nband2   8
 ndivk2   12 15 18      # 10, 12 and 17 divisions of the 3 segments, delimited
                        # by 4 points.
 kptbounds2  0.5  0.0  0.0 # L point
             0.0  0.0  0.0 # Gamma point
             0.0  0.5  0.5 # X point
             1.0  1.0  1.0 # Gamma point in another cell.
 tolwfr2  1.0d-12
 enunit2  1             # Will output the eigenenergies in eV 
 
 
 #Definition of the unit cell
 acell 3*10.217         # 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 1          # There is only one type of atom
 znucl 14          # 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 1         # They both are of type 1, that is, Silicon.
 xred              # This keyword indicate that the location of the atoms
                   # will follow, one triplet of number for each atom
    0.0  0.0  0.0  # Triplet giving the REDUCED coordinate of atom 1.
    1/4  1/4  1/4  # Triplet giving the REDUCED coordinate of atom 2.
 
 #Definition of the planewave basis set
 ecut 8.0         # Maximal kinetic energy cut-off, in Hartree
 prtdos 2
 occopt 7
 
 #Definition of the SCF procedure
 nstep 10          # Maximal number of SCF cycles
 
  #3. loop STM charge density
  getwfk3 -1
  nstep3 1
  prtstm3 1
  tolwfr3  1.0d-05
  stmbias3 12.54 eV
 
  #4. loop STM charge density
  getwfk4 -1
  nstep4 1
  prtstm4 1
  tolwfr4  1.0d-05
  stmbias4 8.26 eV
 
  #5. loop STM charge density
  getwfk5 -1
  nstep5 1
  prtstm5 1
  tolwfr5  1.0d-05
  stmbias5 5.26 eV