rystalline 5_5 CNT : computation of the band
#
#  ndtset   2

#dataset1: Specific to ground state calculation
  kptopt  1            # Automatic generation of k points, taking
                        # into account the symmetry

  irdwfk  1
  prtden  1
     
#  toldff1  1.0d-9      # SCF E tolarence.when calculating the real one(not just testing)
    iscf  7

   tolvrs   1.0d-18      # SCF stopping criterion
#dataset2: bandstructure  

#    iscf2  -2
#  getden2  -1
#  kptopt2  -1
#   nband2  52
#   ndivk2  20
# kptbounds2 0.0 0.0 0.3172  
#            0.0 0.0 0.3173   
#   tolwfr2  1.0d-15
#   enunit2  1

#Definition of the unit cell
  acell    3.7794522500E+01  3.7794522500E+01   4.6738809176E+00     #  4.6738662823E+00  # 4.6738708300E+00
  rprim   1.0000000000E+00  0.0000000000E+00  0.0000000000E+00
          0.0000000000E+00  1.0000000000E+00  0.0000000000E+00
          0.0000000000E+00  0.0000000000E+00  1.0000000000E+00

#optcell 6     #6 opt z-direction only
#ionmov  2
#dilatmx 1.05   
#ecutsm  0.5

#tolmxf  2.0d-7
#ntime   100             # BFGS steps maximum

#Definition of the atom types
ntypat 1               # There are one type of atom
znucl  6               # The keyword "znucl" refers to the atomic number of the 
                       
#Definition of the atoms
natom 20                # There are 20 atoms
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1     # All atoms are carbons   

      xred   -3.5810235678E-02 -1.6857791798E-01  2.5000000000E-01
              3.5810235678E-02 -1.6857791798E-01  2.5000000000E-01
              7.0126083126E-02 -1.5742964413E-01 -2.5000000000E-01
              1.2807401421E-01 -1.1533966377E-01 -2.5000000000E-01
              1.4928758285E-01 -8.6152990331E-02  2.5000000000E-01
              1.7142954071E-01 -1.8040963528E-02  2.5000000000E-01
              1.7142954071E-01  1.8040963528E-02 -2.5000000000E-01
              1.4928758285E-01  8.6152990331E-02 -2.5000000000E-01
              1.2807401421E-01  1.1533966377E-01  2.5000000000E-01
              7.0126083126E-02  1.5742964413E-01  2.5000000000E-01
              3.5810235678E-02  1.6857791798E-01 -2.5000000000E-01
             -3.5810235678E-02  1.6857791798E-01 -2.5000000000E-01
             -7.0126083126E-02  1.5742964413E-01  2.5000000000E-01
             -1.2807401421E-01  1.1533966377E-01  2.5000000000E-01
             -1.4928758285E-01  8.6152990331E-02 -2.5000000000E-01
             -1.7142954071E-01  1.8040963528E-02 -2.5000000000E-01
             -1.7142954071E-01 -1.8040963528E-02  2.5000000000E-01
             -1.4928758285E-01 -8.6152990331E-02  2.5000000000E-01
             -1.2807401421E-01 -1.1533966377E-01 -2.5000000000E-01
             -7.0126083126E-02 -1.5742964413E-01 -2.5000000000E-01



#xangst
# -0.716204713571792      -3.371558359569945       0.618327791276487     
#  0.716204713571792      -3.371558359569945       0.618327791276487  
#  1.40252166251623       -3.148592882591895      -0.618327791276487     
#  2.56148028426926       -2.306793275450995      -0.618327791276487     
#  2.98575165696868       -1.723059806626185       0.618327791276487 
#  3.42859081421318       -0.3608192705536265      0.618327791276487     
#  3.42859081421318        0.3608192705536265     -0.618327791276487 
#  2.98575165696868        1.723059806626185      -0.618327791276487  
#  2.56148028426926        2.306793275450995       0.618327791276487  
#  1.40252166251623        3.148592882591895       0.618327791276487     
#  0.716204713571792       3.371558359569945      -0.618327791276487     
# -0.716204713571792       3.371558359569945      -0.618327791276487  
# -1.40252166251623        3.148592882591895       0.618327791276487     
# -2.56148028426926        2.306793275450995       0.618327791276487     
# -2.98575165696868        1.723059806626185      -0.618327791276487 
# -3.42859081421318        0.3608192705536265     -0.618327791276487     
# -3.42859081421318       -0.3608192705536265      0.618327791276487 
# -2.98575165696868       -1.723059806626185       0.618327791276487  
# -2.56148028426926       -2.306793275450995      -0.618327791276487  
# -1.40252166251623       -3.148592882591895      -0.618327791276487     

#Gives the number of band, explicitely (do not take the default)
nband  52              # 20 atoms, 4 electrons per atom,80 electrons total. So 40 bands is enough.For metalic graphite,add 8 
                       # bands. 

#Exchange-correlation functional
ixc 11             # PBE
occopt 3          # 
tsmear 0.02       # 


#Definition of the planewave basis set
ecut    45.0           # Maximal kinetic energy cut-off, in Hartree


#Definition of the k-point grid of dataset1
ngkpt  1 1 16
nshiftk 1
shiftk 0.0 0.0 0.5       # ngkpt, nshiftk and shiftk .

#Definition of the SCF procedure
nstep 2000              # Maximal number of SCF cycles

                       # diemac=default=1e6
diemix 0.5
diemac 12.0