[DFTB-Plus-User] waveplot-no cube file produce

Wed Nov 27 09:35:17 CET 2013

I don't know what is the error, because I can not get any output. When during the computing, it will produce a out folder containing the same 3 input files:
 the eigenvector.bin and the detailed.xml and  waveplot_in.hsd .Then the computation stopped with no cube files produce.
I really hope to get your help.
Ariel

Dear DFTB+ users,
I am trying to make waveplot work for my systems, but I believe I need your help to be able to do so.
I have the eigenvector.bin and the detailed.xml in the directory where I have copied waveplot_in.hsd.
My system is a periodic system,it contains 1000 atoms, after computing by the waveplot_in.hsd file,
I can not get any cube file, and no output file produce either, so I can not get what is the error,
I hope can get your help to find the error, which can produce the cube files.
The followings are my input file 'waveplot_in.hsd':
############################################################################
#
# 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?
PlottedKPoints = { 1 -1 }
PlottedSpins = { 1 -1 }
PlottedLevels = Range {1 -1 } # Levels to plot
PlottedRegion = OptimalCuboid{} # Region to plot
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 = "/home/spp/dftb/tio2-101-c257-mha-waveplot/detailed.xml" # File containing the detailed xml output
# of DFTB+
EigenvecBin = "/home/spp/dftb/tio2-101-c257-mha-waveplot/eigenvec.bin" # File cointaining the binary eigenvecs

# Definition of the basis
Basis = {
Resolution = 0.01
Ti {
AtomicNumber = 22
Orbital {
AngularMomentum = 0
Occupation = 2.000000
Cutoff = 6.000000
Exponents {
0.01 0.0685 0.4690 3.2120 22.0
}
Coefficients {
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}
}
Orbital {
AngularMomentum = 1
Occupation = 0.0
Cutoff = 6.000000
Exponents {
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}
Coefficients {
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}
}
Orbital {
AngularMomentum = 2
Occupation = 2.000000
Cutoff = 6.000000
Exponents {
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}
Coefficients {
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}
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}
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Cutoff = 5.0
Exponents = {
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}
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Orbital = {
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Exponents = {
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}
Coefficients = {
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}
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H = {
AtomicNumber = 1
Orbital = {
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Occupation = 1.000000
Cutoff = 5.0
Exponents = {
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Coefficients = {
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N = {
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Cutoff = 5.0
Exponents = {
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Orbital = {
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Cutoff = 5.0
Exponents = {
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Occupation = 2.000000
Cutoff = 5.0
Exponents = {
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Orbital = {
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Cutoff = 5.0
Exponents = {
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}
}

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