#Crystalline graphite : computation of the phonon spectrum
# This calculation is for comparing the k-mesh 12x12x4 and 10x10x4,using GGA or LDA,
#The 10x10x4 results have been calculated.


   ndtset   3
#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

#Set 2 : Gamma ddk

#    nqpt2   1 
#     qpt2   0.00000000E+00  0.00000000E+00  0.00000000E+00
#    iscf2  -3
#  kptopt2   2
#  rfphon2   0
#  rfelfd2   2
#  tolvrs2   0.0
#  tolwfr2   1.0d-22

#Set 3 : phonon at Gamma

#    nqpt3   1
#     qpt3   0.00000000E+00  0.00000000E+00  0.00000000E+00
#  getddk3   2
#  kptopt3   2
#  rfelfd3   3
#  getwfk3   1
#  rfphon3   1
# rfatpol3   1 4
#   rfdir3   1 1 1
#  tolvrs3   1.0d-9

#set 4 : non-self calculation fot K (k+q)
 
  kptopt2   1
  nqpt2     1
  qpt2     -0.33333333E+00  0.66666667E+00  0.00000000E+00
  shiftk2  -0.33333333E+00  0.66666667E+00  0.50000000E+00
  getden2   1
  iscf2    -3
  rfphon2   0   
  tolvrs2   0.0
  tolwfr2   1.0d-22

#Sets 5 : Finite-wave-vector phonon calculations (defaults for all datasets)
  
  nqpt3     1
   qpt3    -0.33333333E+00  0.66666667E+00  0.00000000E+00
  getwfk3   1 
  getwfq3   2 
  kptopt3   3
  rfphon3   1
 rfatpol3   1 4
   rfdir3   1 1 1
  tolvrs3   1.0d-9

# Set 6 : M point non-scf

#  kptopt6   1
#    nqpt6   1
#     qpt6   0.000000000E+00  0.5000000E+00  0.00000000E+00
#  shiftk6   0.000000000E+00  0.5000000E+00  0.50000000E+00
#  getden6   1
#    iscf6   -3
#  rfphon6   0
#  tolvrs6   0.0
#  tolwfr6   1.0d-2  # This dataset is of no use

# Set 7 : phonon at M

#    nqpt6   1
#     qpt6   0.000000000E+00  0.5000000E+00  0.00000000E+00
#  getwfk6   1
#  getwfq7   6
#  kptopt6   3
#  rfphon6   1
# rfatpol6   1 4
#   rfdir6   1 1 1
#  tolvrs6   1.0d-9

#######################################################################
#Common input variables
   
     nqpt   1
   getwfk   1
   kptopt   3
   rfphon   1
  rfatpol   1 4
    rfdir   1 1 1
   tolvrs   1.0d-9

#acell 4.6300507423E+00  4.6300507468E+00   1.39839733249E+01 
#acell 2.479 2.479 7.4 angstrom

#acell  4.6733232756E+00  4.6733232756E+00   12.6762828465E+00

acell 4.6300507423E+00  4.6300507468E+00  1.2676283000E+01


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  1/4    
      1/3  2/3  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   4         # There are 4 atoms
typat   1 1 1 1   # The first is of type 1 (Al), the second is of type 2 (As).
nband  12
ixc   11             # GGA PBE parametrization
occopt   3
tsmear   0.005
ecut   45.0           # Maximal kinetic energy cut-off, in Hartree
ngkpt   16  16  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   3000        # Maximal number of SCF cycles
diemac   12.0        # Although this is not mandatory, it is worth to
diemix   0.5