[DFTB-Plus-User] numcheck utils

[Bálint Aradi]

Dear Kyriakos,

'calcelastic -h'  and 'calcderivs -h' give some hint, how the input for 
those tools should look like (e.g. 'geometry.gen.template' must be 
present, 'geometry.gen' must be included in dftb_in.hsd, etc.).

This should be (hopefully) enough to set up a run.

Best regards,

Bálint


On 17.04.23 12:18, Kyriakos Kachrimanis wrote:
> Dear list members,
> 
> I would like to ask for help in order to calculate the elastic stiffness 
> tensor with the calcelastic and calcderivs utilities. Any help on their 
> application is greatly appreciated.
> 
> Best Regards,
> 
> Kyriakos.
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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