[DFTB-Plus-User] DFTB+ MODES runtime error
Varuni Dantanarayana
vdanta at ucdavis.edu
Tue Feb 6 16:43:30 CET 2018
Hi
I tried setting 'WriteHsdInput = No' but still get the same error.
Thank you!
*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*
*WriteHsdInput = No*
Dear Varuni,
>* 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
*
Could you try to set the option
WriteHsdInput = No
in your input?
Best regards,
Bálint
--
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of
Bremenhttp://www.bccms.uni-bremen.de/cms/people/b-aradi/
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 ???
...
...
...
--
Bests,
Varuni
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180206/b3744ac5/attachment.htm>
More information about the DFTB-Plus-User
mailing list