[Wien] isplit option in the struct file

[David Holec]

Dear Wien2k users

I am calculating orientation resolved ELNES spectra using the Telnes
routine. For that I need to set the isplit parameter on the particular atom
to 99. Is there any harm to my calculations if I do this at the very
beginning of the calculation (i.e. before the SCF cycle) or if I leave this
setting even for subsequent SCF cycle (e.g. with higher number of k-points)?


My understanding is that as during the SCF cycle is run only x lapw2, the
partial charges are not calculated and thus this setting does not matter for
SCF cycle itself. Is this right? I am interested now only in the sequence
SCF cycle -> Telnes -> SCF cycle ... I am not doing any other analysis such
as DOS.

Many thanks,
David

__________________________________________________

David Holec               
Department of Materials Science & Metallurgy
University of Cambridge
Pembroke Street
CB2 3QZ, U.K.   

Tel: +44 (0) 1223 334404
Email: dh331 at cam.ac.uk
__________________________________________________