[DFTB-Plus-User] Help

Yang Ming mingyang at nus.edu.sg
Tue Nov 3 11:15:35 CET 2009


 

Dear All, 

 

I am trying to use waveplot scrip to plot total charge density distribution
of hydrogen atoms on graphene, however, I found the result I got is not
reasonable. Would anyone there please help to correct the following input
waveplot_in.hsd?

 

Thank you in advanced!

# 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 = {}

  PlottedLevels = Range {1 -1 }

  PlottedKPoints = Range {1 -1}         # Levels to plot

  PlottedRegion =  {                    # Region to plot

  Origin = {0.0 0.0 0.0}

  Box [Angstrom] = {

34.114472705876594    -19.696000000000023       0.000000000000000

0.000000000000000      39.392000000000003       0.000000000000000

0.000000000000000       0.000000000000000      16.000000000000000

}

}

  NrOfPoints = { 50 50 10 }            # 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.pbc-0-1.hsd"

}

 

________________

Best regards,

Yang Ming

*****

Computational Condense-Matter Physics Lab and Nanocore

Department of Physics,

National University of Singapore, 

Singapore, 117542

Email: mingyang at nus.edu.sg

Tel (Office): +65 6516 4335

 

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