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[Matthieu Verstraete <mjv500@york.ac.uk>]

It should be fine.

ratsph gives the radius around each atom where the projection on Ylm 
functions will be done. If the crystal field is too strong it will distort 
the wfct character and give d,f,g ... components This is of course 
perfectly physical but doesn't tell you which orbitals the wfct comes 
from. The default value (1 au) is fine for all the cases I've looked at. 
Don't make it too big (or you get d,f,g,h) or much too small (you won't 
have enough points to integrate properly).

In principle the optimal value will be different for different atomic 
species and environments.

So the message is: if you care enough, read the manual and play around 
with it. Otherwise forget it.

I would actually be interested to see the evolution of the PDOS with 
increasing values of ratsph, if someone does a systematic study (should be 
really quick with datasets once you have the GS).

Cheers

Matthieu

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Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14