[DFTB-Plus-User] Question regarding GeometryOptimization driver and FixAngles/FixLengths options

[Bálint Aradi]

Dear Reinaldo,

Yes, the new geometry drivers don't have the full functionality yet. We 
are working on it. We definitely won't delete the old drivers (and the 
input syntax) as long as not all features had been transfered into the 
new drivers. The deprecation warning mostly serves the purpose of 
drawing your attention to the new driver, as they are definitely much 
more efficient (especially in lattice optimization -- provided no 
constraints are needed).

Best regards,

Bálint


On 22.02.22 20:41, Reinaldo Pis Diez wrote:
> Dear folks,
> 
> Recently I've noted that when using the new GeometryOptimization driver 
> in dftb+ 21.2 the combination
> 
> LatticeOpt = Yes
> FixAngles = Yes
> FixLengths = {No No Yes}
> 
> prints an error message and exits the program. I have to use the 'old' 
> driver, Driver = LBFGS{...} instead. There is no problem to me in doing 
> that, but the userguide says that that syntax will be deprecated in the 
> future and I want to know if the new syntax is fully functional.
> 
> Thanks! Best regards,
> 
> Reinaldo
> 
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user


-- 
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: OpenPGP_signature
Type: application/pgp-signature
Size: 840 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20220222/02eee987/attachment.sig>