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[jiangx3@rpi.edu]

Dear all,

I want to get the optimized structure of graphene. I only want to get the 
energy value at Gamma(0 0 0) point. There is a error inside, and does
anyone have suggestion for this?

inarray : ERROR -
  There is a problem with the input file : maybe
  a disagreement between the declared dimension of the array,
  and the number of data actually provided.
  Action : correct your input file !



Thank you very much!

Best regards,
Xueping Jiang





# Graphene
# Structural optimization
# FHI-Pseudopotential, see http://www.abinit.org/downloads/psp-links
# First, a SCF optimization of the ionic positions only, then a full 
# optimization of cell geometry, taking into account the symmetry.

ndtset 2


#Definition of the planewave basis set
ecut 30.0         # Maximal kinetic energy cut-off, in Hartree

nkpt 1    # only calculate one k point(0 0 0)

# Dataset1: usual self-consistent ground-state calculation with
# optimization of ionic positions

prtden1  1         # Print the density, for use by dataset 2
ionmov1  2         # Conduct structural optimization
optcell1 0         # Optimization of the ionic positions only
ecutsm1  0.5       # Energy cutoff smearing
ntime1   20        # number of structural optimization steps


# Dataset2: self-consistent GS calculation with full optimization of
# cell geometry
ionmov2   2          # Conduct structural optimization
optcell2  2          # Full optimization of cell geometry
ecutsm2   0.5        # Energy cutoff smearing; when optcell/=0, ABINI
                     # requires ecutsm to be larger than zero.
getxcart2 -1         # the result from the dataset1 will be used
dilatmx2  1.1        # maximum dilatation
ntime2    20         # number of structural optimization steps
prtgeo2   1          # Print the geometry analysis


#Definition of the unit cell
acell  7.31181 8.4432 20  Angstrom      
rprim  1.0     0.0   0.0   # primitive vectors (to be scaled by acell)
       0.0     1.0   0.0
       0.0     0.0   1.0


#Definition of the atom types
ntypat 1          # There is only 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, the only type is Carbon.


#Definition of the atoms
natom 24           # There are two atoms
typat 24*1          # They both are of type 1, that is, Carbon.
xangst             0.00000000    0.00000000    0.00000000
                   0.00000000    1.40720000    0.00000000
                   1.21863500    2.11080000    0.00000000
                   1.21863500   -0.70360000    0.00000000
                   2.43727000    0.00000000    0.00000000
                   4.87454000    0.00000000    0.00000000
                   2.43727000    1.40720000    0.00000000
                   4.87454000    1.40720000    0.00000000
                   3.65590500    2.11080000    0.00000000
                   6.09317500    2.11080000    0.00000000
                   3.65590500   -0.70360000    0.00000000
                   6.09317500   -0.70360000    0.00000000
                   0.00000000    4.22160000    0.00000000
                   0.00000000    5.62880000    0.00000000
                   1.21863500    6.33240000    0.00000000
                   1.21863500    3.51800000    0.00000000
                   2.43727000    4.22160000    0.00000000
                   4.87454000    4.22160000    0.00000000
                   2.43727000    5.62880000    0.00000000
                   4.87454000    5.62880000    0.00000000
                   3.65590500    6.33240000    0.00000000
                   6.09317500    6.33240000    0.00000000
                   3.65590500    3.51800000    0.00000000
                   6.09317500    3.51800000    0.00000000
        


#Definition of the SCF procedure
nstep 100          # Maximal number of SCF cycles
diemac 4          # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle.
                  # dielectric constant of graphene acc. to
                  # Phys. Rev. B 75, 205418 (2007)
toldff  1.0d-8    # tolerance for differences, stopping criterion