#Crystalline graphite : computation of the phonon spectrum

   ndtset   7
#Set 1 : ground state self-consistency

  getwfk1   0
  kptopt1   1            # Automatic generation of k points, taking
                         # into account the symmetry
    nqpt1   0            # Cancel default
  tolvrs1   1.0d-18      # SCF stopping criterion (modify default)
  rfphon1   0            # Cancel default
  prtden1   1

#Q vectors for all datasets
#Complete set of symmetry-inequivalent qpt chosen to be commensurate
# with kpt mesh so that only one set of GS wave functions is needed.
#Generated automatically by running GS calculation with kptopt=1,

     nqpt   1            # One qpt for each dataset (only 0 or 1 allowed)
                         # This is the default for all datasets and must
                         #  be explicitly turned off for dataset 1.


      qpt2   0.00000000E+00  0.00000000E+00  0.00000000E+00
      qpt3   0.00000000E+00  0.00000000E+00  0.00000000E+00   # Gamma point

      qpt5  -0.33333333E+00  0.66666667E+00  0.00000000E+00   # K point
      qpt7   0.00000000E+00  0.50000000E+00  0.00000000E+00   # M point

#Set 2 : Response function calculation of d/dk wave function 

    iscf2   -3         # Need this non-self-consistent option for d/dk
  kptopt2   2          # Modify default to use time-reversal symmetry
  rfphon2   0          # Cancel default
  rfelfd2   2          # Calculate d/dk wave function only
  tolvrs2   0.0        # Cancel default for d/dk
  tolwfr2   1.0d-22    # Use wave function residual criterion instead
#Set 3 : Response function calculation of Q=0 phonons and electric field pert.

  getddk3   2          # d/dk wave functions from last dataset
  kptopt3   2          # Modify default to use time-reversal symmetry
  rfelfd3   3          # Electric-field perturbation response only

#set 4 &nd set 6 :non-self calculation fot K and M
  nqpt4     0
  kptopt4   0
  getden4   1
  iscf4    -2
   kpt4    -0.33333333E+00  0.66666667E+00  0.50000000E+00
  rfphon4   0   
  tolvrs4   0.0
  tolwfr4   1.0d-22

#Sets 5 : phonon for K point
  getwfk5   4 
 
#Sets 6: M
  nqpt6     0
  kptopt6   0
  getden6   1
  iscf6    -2
    kpt6    0.000000000E+00  0.50000000E+00  0.50000000E+00
  rfphon6   0
  tolvrs6   0.0
  tolwfr6   1.0d-22

#Sets 7 : phonon for M point
  getwfk7   6          # Use GS wave functions from dataset6

# Other sets and common input

   getwfk   1
   kptopt   3          # Need full k-point set for finite-Q response
   rfphon   1          # Do phonon response
  rfatpol   1 2        # Treat displacements of all atoms 1-->natom
    rfdir   1 1 1      # Do all directions (symmetry will be used)
   tolvrs   1.0d-9     # This default is active for sets 3-10

#######################################################################
#Common input variables

#acell 4.6300507423E+00  4.6300507468E+00   1.39839733249E+01 
acell 2.479 2.479 7.4 angstrom
rprim 1.0  0.0  0.0
     -1/2  sqrt(0.75)  0.0
      0.0  0.0  1.0
xred  0.0  0.0  1/2 #1/4    
      1/3  2/3  1/2 #1/4   
#      0.0  0.0  3/4
#      2/3  1/3  3/4
prtvol   1
ntypat   1          # There are two types of atom
znucl   6           # The keyword "znucl" refers to the atomic number of the 
natom   2           # There are 2 atoms in one graphene sheet
typat   1 1         # The first is of type 1 (Al), the second is of type 2 (As).
nband  8
ixc   11            # GGA PBE parametrization
occopt   3
tsmear   0.005
ecut   45.0         # Maximal kinetic energy cut-off, in Hartree
ngkpt   10  10  4
nshiftk   1              # Use one copy of grid only (default)
shiftk   0.0 0.0 0.5     # This gives the usual fcc Monkhorst-Pack grid
iscf   7             # Self-consistent calculation, using algorithm 5
nstep   600          # Maximal number of SCF cycles
diemac   12.0        # Although this is not mandatory, it is worth to
diemix   0.5