The ABINIT Users Mailing List ( CLOSED )

["Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>]

Xavier Gonze wrote:

> You need to defined tnons . Only integers are needed for symrel.
> Examples of tnons and symrel for enantiomorph crystals, where screw  
> axes are common,
> are given in the OUTPUT file of test v3 # 21 (see the Reference fiiles).
> Warning : to specify values of tnons in input files, use fractionary  
> notation instead of a finite
> number of digits (usually too few for ABINIT). So, use 1/3 instead of  
> 0.333333.

Thanks for your help.


Regards,
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Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
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