[DFTB-Plus-User] Bug in modes or hsdparser.F90 when calculaiting vibrations of larger systems (i.e. 111 atoms).

[Bálint Aradi]

Dear Igor,

> I tested the modes program with a simple O2 molecule and it works
> flawlessly.

That's a problem with to big records when writing out modes_pin.hsd
file. If you download the current development version from the git
repository

https://github.com/dftbplus/dftbplus/

and use modes from there, you can set the options

WriteHSDInput = No
WriteXMLINput = No

in the input file, which would prevent the writing and therefore the
record length problem.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 819 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20171116/9553d9e3/attachment.sig>