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

  toldff    1.0d-9      # SCF E tolarence.when calculating the real one(not just testing)
    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

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

tolmxf  1.0d-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 
                       # 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       -7.1042724970E-01 -3.3418867268E+00  6.1180455377E-01
              7.1042728728E-01 -3.3418866932E+00  6.1180455378E-01
              1.3895427018E+00 -3.1212176679E+00 -6.1180455377E-01
              2.5390126036E+00 -2.2860360839E+00 -6.1180455378E-01
              2.9587212257E+00 -1.7083399645E+00  6.1180455377E-01
              3.3977760644E+00 -3.5703000338E-01  6.1180455377E-01
              3.3977760644E+00  3.5703000338E-01 -6.1180455377E-01
              2.9587212257E+00  1.7083399645E+00 -6.1180455377E-01
              2.5390126036E+00  2.2860360839E+00  6.1180455378E-01
              1.3895427018E+00  3.1212176679E+00  6.1180455377E-01
              7.1042728728E-01  3.3418866932E+00 -6.1180455378E-01
             -7.1042724970E-01  3.3418867268E+00 -6.1180455377E-01
             -1.3895426776E+00  3.1212177191E+00  6.1180455378E-01
             -2.5390126044E+00  2.2860361368E+00  6.1180455377E-01
             -2.9587212503E+00  1.7083400062E+00 -6.1180455378E-01
             -3.3977761279E+00  3.5703001928E-01 -6.1180455378E-01
             -3.3977761279E+00 -3.5703001928E-01  6.1180455378E-01
             -2.9587212503E+00 -1.7083400062E+00  6.1180455378E-01
             -2.5390126044E+00 -2.2860361368E+00 -6.1180455377E-01
             -1.3895426776E+00 -3.1212177191E+00 -6.1180455378E-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    47.25 #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

                       # diemac=default=1e6
diemix 0.5
diemac 12.0