[DFTB-Plus-User] use modes for vibrational frequencies of part of atoms

[Hu Shuanglin]

Dear all,

I am using DFTB+ to study surface adsorbed species on TiO2 surface.
 I can get hessian.out of part of the system, for example, 4 atoms
belong to the adsorbed molecule,
by using option

Atoms=61:64

to write out hessian of the only 4 atoms.
Then I used the same geometry .gen file, the hessian.out, and also the
"Atoms" tag in modes_in.hsd
file to calculate the frequency numbers and vectors.

If I still give Atoms=61:64, the modes crashed and hanged.
If I remove this tag, it reports error:
ERROR!
-> Unexpected end of data
Path: modes/Hessian
Line: 13-15 (File: modes_in.hsd)
If I do not use "Atoms" either in dftb+ or in modes, it runs smoothly
and can give out numbers.

The hsd file for dftb and modes, as well as the geometry file, are enclosed.

What is the problem in my input? Any comments is welcome.
Thank you!

Best Regards,
Shuanglin Hu
-----
Department of Chemistry- the Angstrom Laboratory,
Uppsala University,
Box 538, SE 751 21
Uppsala, Sweden
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dftb_in.hsd
Type: application/octet-stream
Size: 593 bytes
Desc: not available
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20120716/ee66401c/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: modes_in.hsd
Type: application/octet-stream
Size: 260 bytes
Desc: not available
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20120716/ee66401c/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: geom.opt.gen
Type: application/octet-stream
Size: 4685 bytes
Desc: not available
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20120716/ee66401c/attachment-0002.obj>