[DFTB-Plus-User] problem in HOMO-LUMO plot for nanowire

[Supriya Saha]

I want to draw the HOMO-LUMO chrge distribution at gamma point for
H-passivated ZnO/ZnS core/shell nanowire with DFTB+ code.
For this firstly I calculate the calculation by 'supercell Folding' with
1x1x4 (with weights 0.0 0.0 0.5) and getting the optimized geometry and
proper charge* density
*of the system and then again calculate the calculation by 'KLines' (1
0.0 0.0 0.5) with that optimized geometry and by that proper charge density
and get the detailed.xml and Eigenvec.bin. Then I get the  fallowing
waveplot_in.hsd file-

# General options

Options = {
  TotalChargeDensity = Yes             # Total density be plotted?
  TotalChargeDifference = Yes          # Total density difference plotted?
  ChargeDensity = Yes                  # Charge density for each state?
  RealComponent = Yes                  # Plot real component of the
wavefunction
  PlottedSpins = { 1 -1 }
  PlottedLevels = { 888 889 }                # Levels to plot
  PlottedRegion =  OptimalCuboid {}    # Region to plot
  PlottedKpoints = 1

  NrOfPoints = { 50 50 50 }            # Number of grid points in each
direction
  NrOfCachedGrids = -1                 # Nr of cached grids (speeds up
things)
  Verbose = Yes                        # Wanna see a lot of messages?
}

DetailedXML = "detailed.xml"           # File containing the detailed xml
output
                                       # of DFTB+
EigenvecBin = "eigenvec.bin"           # File cointaining the binary
eigenvecs


# Definition of the basis
Basis = {
  Resolution = 0.01
  # Including mio-0-1.hsd. (If you use a set, which depends on other sets,
  # the wfc.*.hsd files for each required set must be included in a similar
  # way.)
  <<+ "Zn-S-O-H_WFC.hsd"
}




After compilation through the command " ./waveplot " it shows the following
error -



================================================================================
     WAVEPLOT  0.2
================================================================================

Interpreting input file 'waveplot_in.hsd'
--------------------------------------------------------------------------------
Processed input written as HSD to 'waveplot_pin.hsd'
Processed input written as XML to 'waveplot_pin.xml'
--------------------------------------------------------------------------------

Doing initialisation
!!! FAILED :   Pointer Array Allocation
!!! ERR. NR.:  179
!!! FILE:
/a/server01/home1/aradi/sync/laptop/dftb_devel/noodle.trunk/tools/waveplot/src/gridcache.F90
!!! LINE NR.:  145


Total no. of atoms of my system is 240.


Please suggest me how can I solve this problem.


                   Thanking you
                    Supriya Saha.







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