# Crystalline 5_5 CNT : computation of the optimization
#Specific to ground state calculation

   tolvrs    1.0d-18
   iscf   7    # Self-consistent calculation, using algorithm 7, Pulay mixing

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

#Definition of the unit cell
  acell   2.8345891875E+01  2.8345891875E+01  4.6245721946E+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

#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 
                       # possible type(s) of atom. The pseudopotential(s) 
                       # mentioned in the "files" file must correspond
                       # to the type(s) of atom. Here, all atoms are carbon 
                       # the pseudopotential file is 6c.pspnc

#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   

    xangst   -7.0374961140E-01 -2.8023744574E+00  6.1180455377E-01
              7.0374964898E-01 -2.8023744574E+00  6.1180455377E-01
              1.3942110259E+00 -2.6430698390E+00 -6.1180455377E-01
              2.7254159758E+00 -2.2045686023E+00 -6.1180455377E-01
              3.2368023140E+00 -1.6926220905E+00  6.1180455377E-01
              3.7526517676E+00 -3.5941739736E-01  6.1180455377E-01
              3.7526517676E+00  3.5941739736E-01 -6.1180455377E-01
              3.2368023140E+00  1.6926220905E+00 -6.1180455377E-01
              2.7254159758E+00  2.2045686023E+00  6.1180455377E-01
              1.3942110259E+00  2.6430698390E+00  6.1180455377E-01
              7.0374964898E-01  2.8023744574E+00 -6.1180455377E-01
             -7.0374961140E-01  2.8023744574E+00 -6.1180455377E-01
             -1.3942109883E+00  2.6430698390E+00  6.1180455377E-01
             -2.7254159382E+00  2.2045686023E+00  6.1180455377E-01
             -3.2368022764E+00  1.6926220905E+00 -6.1180455377E-01
             -3.7526517300E+00  3.5941739736E-01 -6.1180455377E-01
             -3.7526517300E+00 -3.5941739736E-01  6.1180455377E-01
             -3.2368022764E+00 -1.6926220905E+00  6.1180455377E-01
             -2.7254159382E+00 -2.2045686023E+00 -6.1180455377E-01
             -1.3942109883E+00 -2.6430698390E+00 -6.1180455377E-01

#Gives the number of band, explicitely (do not take the default)
nband  48              # 20 atoms, 4 electrons per atom,80 electrons total. So 40 bands is enough.For metalic graphite,add 8 
                       # bands. 

#Exchange-correlation functional
ixc 7             # LDA Teter Pade parametrization  
occopt 3          # 
tsmear 0.001       # 


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

#Definition of the k-point grid
nkpt    24
kpt    0.0  0.0 -0.47916667
       0.0  0.0 -0.43750000
       0.0  0.0 -0.39583333
       0.0  0.0 -0.35416667
       0.0  0.0 -0.31250000
       0.0  0.0 -0.27083333
       0.0  0.0 -0.22916667
       0.0  0.0 -0.18750000
       0.0  0.0 -0.14583333
       0.0  0.0 -0.10416667
       0.0  0.0 -0.06250000
       0.0  0.0 -0.02083333
       0.0  0.0  0.02083333
       0.0  0.0  0.06250000
       0.0  0.0  0.10416667
       0.0  0.0  0.14583333
       0.0  0.0  0.18750000
       0.0  0.0  0.22916667
       0.0  0.0  0.27083333
       0.0  0.0  0.31250000
       0.0  0.0  0.35416667
       0.0  0.0  0.39583333
       0.0  0.0  0.43750000
       0.0  0.0  0.47916667
wtk   24*1/24


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

diemix 0.5
diemac 12.0