LiB solid in a big box
#  (9/13/02)

# In this input file, the location of the information on this or that line
# is not important : a keyword is located by the parser, and the related
# information should follow. 

# Assumption: hcp- structure

ndtset   3

# Specific to ground state calculation
kptopt1    1                     #1,2 or 3

mkmem1     0
tolvrs1    1.0d-18
  iscf1    5

# Response Function calculation : d/dk
rfelfd2    2
 rfdir2    1  0  0           # In the x-direction.

nqpt2      1
 qpt2      0.0  0.0  0.0     # For a Gamma point

getwfk2    -1
kptopt2     2

iscf2      -3
tolwfr2    1.0d-22


# To calculate RF, with q=0: E-field perturbation
rfphon3     1
rfatpol3    1   4
rfelfd3     3                 # only the generation of the first-order response 
                              # to the electric field
rfdir3      1  1  1

kptopt3     2

nqpt3       1
 qpt3       0.0  0.0  0.0      # Gamma point

getwfk3    -2                  # Read the previous result(groundstate Cal.) 
getddk3    -1                  # Using the ouput of the dataset2

tolvrs3     1.0d-10
  iscf3     5




################################################################################
#Common Input variables

#Definition of the unit cell
acell 2*4.022  2.796 angstrom 
rprim  0.86602540378  0.500  0.000  # Primitive vectors
      -0.86602540378  0.500  0.000
       0.000          0.000  1.000

#spgroup     194                     # the number of space group
# brvltt       1                     # from the table
chkprim       0
occopt        4

 ntype  2          # There are only three types of atom
zatnum  3   5      # The keyword "zatnum" 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. 


#Definition of the atoms
natom  4            # There are four atoms
 type  2  2  1  1   # 
 xred               # This keyword indicate that the location of the atoms
                    # will follow, one triplet of number for each atom
   0.00 0.00 0.00   # Triplet giving the reduced coordinates of atom 1, in Bohr
   0.00 0.00 0.50
   0.6666666666666666667 0.3333333333333333333 0.00 # of atom 2, in Bohr
   0.3333333333333333333 0.6666666666666666667 0.50   

#Definition of the planewave basis set
#ecut 10.0         # Maximal plane-wave kinetic energy cut-off, in Hartree
ecut  5.0
dilatmx 1.10

# Gives the number of band
nband   8           # Not determined.

#Definition of the k-point grid( afther testing, determined.)
#nkpt 6             # Only one k point is needed for isolated system,
                    # taken by default to be 0.0 0.0 0.0 (not determined)

#prtkpt  1          # to genertate "kptrlatt" and "shiftk"
kptrlatt  2   0   0 # (4 #s of kpoint)     
          0   2   0
          0   0   3

nshiftk  1
shiftk  0.00000000  0.00000000  5.00000000E-01


#Definition of the SCF procedure
nstep 40           # Maximal number of SCF cycles
#toldfe 1.0d-6     # Will stop when, twice in a row, the difference 
                  # between two consecutive evaluations of total energy 
                  # differ by less than toldfe (in Hartree) 
#diemac 10E6        # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
# diemix 0.5        # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescriptions for molecules 
                  # in a big box