[DFTB-Plus-User] FW: Wave plot

[Chad Junkermeier]

Aloha,

I recently set up DFTB+ version 19.1 on a cluster.  I have it working well for creating PDOS and band structures.  I am stuck on getting it to create the input files (detailed.xml and eigenvec.bin) needed for running waveplot.  When I try to produce the output dftb+ gives me an error message similar to this:

Reading SK-files:
Done.
WARNING!
-> The following 1 node(s) have been ignored by the parser:
(1)
Path: dftbplusinput/Options/WriteEigenvectors
Line: 32-32 (File: dftb_in.hsd)

ERROR!
-> Code halting due to the presence of errors in dftb_in file.

I am using DFTB+ compiled using ifort using openMP but not MPI or any of the optional components.

As a test, I copied and pasted the dftb_in.hsd file from https://dftbplus-recipes.readthedocs.io/en/stable/basics/waveplot.html and changed it to use the skf files that I am using.  It still failed.

Here are the relevant parts of my job script (using the example dftb_in.hsd file):



mkdir  -p /f/j/waveplot_test
cd        /f/j/waveplot_test

# DFTB+ input file
cat > dftb_in.hsd << EOF
Geometry = GenFormat {
3  C
 O H
     1    1    0.00000000000E+00  -0.10000000000E+01   0.00000000000E+00
     2    2    0.00000000000E+00   0.00000000000E+00   0.78306400000E+00
     3    2    0.00000000000E+00   0.00000000000E+00  -0.78306400000E+00
}

Driver = ConjugateGradient {
  MovedAtoms = 1:-1
  MaxForceComponent = 1.0e-4
  MaxSteps = 100
  OutputPrefix = "geom.out"
}

Hamiltonian = DFTB {
  Scc = Yes
  SccTolerance = 1.0e-5
  SlaterKosterFiles = Type2FileNames {
    Prefix = ""
    Separator = "-"
    Suffix = ".skf"
  }
  MaxAngularMomentum = {
    O = "p"
    H = "s"
  }
}

Options {
  WriteDetailedXml = Yes
  WriteEigenvectors = Yes
}

ParserOptions {
  ParserVersion = 7
}
EOF


# Run DFTB+
cp /f/j/Documents/matsci-0-3/O-O.skf /f/j/Documents/matsci-0-3/H-O.skf /f/j/Documents/matsci-0-3/O-H.skf /f/j/Documents/matsci-0-3/H-H.skf .


cp /f/j/Documents/dftbplus-19.1/_build/prog/dftb+/dftb+ .

./dftb+  > dftb_waveplot_input.out



I hope that someone can tell me where I am going wrong.

Thanks.

Chad Junkermeier, PhD
Physics Lecturer
Mathematics Lecturer
STEM Department
University of Hawai'i Maui College
310 W Ka'ahumanu Ave
Kahului, HI 96732


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