[DFTB-Plus-User] "modes" Segmentation fault

Gergely Juhasz gjuhasz at gmail.com
Mon Mar 17 09:02:06 CET 2014


I am trying to run a vibrational analysis on a fairly large system with
3-400 hundreds atoms, and this is the first time I am using modes. I hae
the binary version of modes installed as it is.
When I run the program, it dies after about 2-3 seconds:
[1]+  Segmentation fault      (core dumped)
/opt/dftbp/modes_1.2.2.x86_64-linux > out.txt

all the output it produces:
"================================================================================
     MODES  0.01
================================================================================
"

Even if I retry the program with something like  "Atoms = 1:10", it crashes
the same way. So I suppose the problem is not the size of the system.

How can I test / figure out what is the problem?

Than you for any advice!
Sincerely, G.J.



PS:
My input is very simple:

Geometry = GenFormat {
<<<geom.gen
}


SlaterKosterFiles = Type2FileNames { # Specifying Slater-Koster files
    Prefix = "/home/gjuhasz_p/Downloads/dftb/mio-1-1/"
    Separator = "-" # Dash between type names
    Suffix = ".skf" # Suffix after second type name
}

Hessian = {
   <<<"hessian.out"
}
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