# Crystalline graphite : computation of the total energy
#
#  ndtset 9
#Specific to ground state calculation
  kptopt   1            # Automatic generation of k points, taking
                        # into account the symmetry

  toldfe   5.0d-8      # SCF E tolarence.when calculating the real one(not just testing)
# tolvrs   1.0d-18      # SCF stopping criterion
    iscf   17            # Self-consistent calculation, using algorithm 5
 

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

#Definition of the unit cell
#acell 2.459999 2.459999 6.8          # a=2.459999 b=2.459999 c=6.8  Ang

acell 4.62956 4.62956 12.6005
#angdeg 90 90 120                     # alpha=90 beta=90 gamma=120
rprim  1.0    0.0          0.0        # 0.866025404 -0.500 0.0 
      -0.5    0.866025404  0.0
       0.0    0.0          1.0

#optcell 2     #2
#ionmov  2
#dilatmx 1.2   #20?
#ecutsm  0.5
#tolmxf  2.0d-7
#ntime   100            # BFGS steps maximum

#Definition of the atom types
ntypat 1               # There are two types of atom
znucl  6               # 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, type 1 is the Aluminum,
                       # type 2 is the Arsenic.

#Definition of the atoms
natom 4                # There are two atoms
typat 1 1 1 1          # The first is of type 1 (Al), the second is of type 2 (As).
xred                   # This keyword indicate that the location of the atoms
                       # will follow, one triplet of number for each atom
   0.0  0.0  0.25                  # Triplet giving the REDUCED coordinate of atom 1.
   0.3334346766 0.6665653234 0.25      # Triplet giving the REDUCED coordinate of atom 2.
   0.0  0.0  0.75
   0.6665653234 0.3334346766 0.75

#Gives the number of band, explicitely (do not take the default)
nband  12              # 4 atoms, 4 electrons per atom,16 electrons total. So 8 bands is enough.For metalic graphite,add 4 
                       # bands. 

#Exchange-correlation functional
ixc 1             # LDA Teter Pade parametrization  ?

occopt 4          # ?
tsmear 0.005       # ?


#Definition of the planewave basis set
#getwfk1  0
#getwfk   1
ecut    10.0
#ecut2    14.0
#ecut3    18.0
#ecut4    22.0           # Maximal kinetic energy cut-off, in Hartree
#ecut5    26.0
#ecut6    30.0
#ecut7    34.0
#ecut8    38.0
#ecut9    42.0

#Definition of the k-point grid
ngkpt  10 10 4
nshiftk 1
shiftk 0.0 0.0 0.5       # ngkpt, nshiftk and shiftk .

#Definition of the SCF procedure
nstep 100               # Maximal number of SCF cycles

                       # diemac=default=1e6