[Wien] Charge discontinuities at the RMT

[L. D. Marks]

I'm trying (on short notice) to plot the charge density for a very short 
Ti-O bond (~1.62 Angstroms); this is real, not an artifact (Erdman et al, 
Nature, 419, 55 (2002)). In trying for the RMT O=1.3, Ti=1.68 which is 
just OK to avoid ghostbands; LM's to 10 to Ti, 8 for all others and 
GMAX=20, RKMAX=6. Does anyone have any suggestions for avoiding the 
discontinuities in lapw5 at the RMT, beyond going to LM's of 12 for Ti?

Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
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Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
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