[DFTB-Plus-User] DFTB+ MODES runtime error

[Varuni Dantanarayana]

Hi,

I'm trying to use the MODES utility to get the vibrational modes with
DFTB+. I use the binary from version 17.1 and set

ulimit -s unlimited


Thanks for your help!!


*I get the following error:*

At line 836 of file /home/aradi/sync/laptop/dftb_
devel/dftbplus/prog/dftb+/lib_io/hsdparser.F90 (unit = 24, file =
'modes_pin.hsd')
Fortran runtime error: End of record

Error termination. Backtrace:
#0  0x1ab81bc in formatted_transfer_scalar_write
        at ../.././libgfortran/io/transfer.c:2052
#1  0x1ab834c in formatted_transfer
        at ../.././libgfortran/io/transfer.c:2272
#2  0x411248 in ???
#3  0x410e84 in ???
...
...
...


My modes_in.hsd is as follows:

Geometry = GenFormat {
   <<< "geometry.gen"
}


SlaterKosterFiles = Type2FileNames {
     Prefix = "/share/apps/dftbplus-17.1/data/slako/pbc/pbc-0-3/"
     Separator = "-"
     Suffix = ".skf"
  }

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

DisplayModes = {
 PlotModes = 1:-1
 Animate =Yes
 XMakeMol = Yes
}

Atoms = 1:-1



-- 

Bests,
Varuni
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