[Wien] Difficulty with init_lapw

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.ac.be
Tue Feb 10 10:00:05 CET 2004


 
> this is a well known problem with monoclinic symmetry, and well  
> documented in the archive of the mailing list. See for example the  
> thread  under  
> zeus.theochem.tuwien.ac.at/pipermail/wien/2003-November/001420.html 
 
In addition: your muffin tin spheres for N seem to be too small (0.75). 
Have a look at the FAQ (how to choose Rmt radii). 
 
Stefaan 
 




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