############################################################################
#
# Sample input file for the waveplot tool
#
# For details about the syntax and the options see the manual
#
############################################################################
# The files "detailed.xml" and "eigenvec.bin" must be created during the
# DFTB+ run by setting in the input file ("dftb_in.hsd") the options 
# WriteDetailedXML and WriteEigenvectors to Yes.
############################################################################

# General options
Options = {
  TotalChargeDensity = Yes             	# Total density be plotted?
  TotalChargeDifference = Yes          	# Total density difference plotted?
  ChargeDensity = Yes                  	# Charge density for each state?
  RealComponent = Yes                  	# Real component of the wavefunction?
  PlottedSpins = { 1 -1 }
  PlottedLevels = Range {1 -1 }     	# Levels to plot
  PlottedRegion =  {                    # Region to plot
    Origin [Angstrom] = { -2.0 -2.0 -2.0 }
    Box [Angstrom] = {
       4.0 0.0 0.0
       0.0 4.0 0.0
       0.0 0.0 4.0
    }
  }
  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.
  <<+ "wfc.mio-0-1.hsd"  
}