[Wien] (Problems of dstart (empty case.clmsum)

L. D. Marks L-marks at northwestern.edu
Fri Feb 3 16:49:33 CET 2006


One other thing to check -- lstart. In some of the earlier version (maybe 
corrected now) lstart would appear to work (no apparent error) but would 
in fact fail to converge and just give up (and not tell you). A simple way 
to test this is to put your O/C at the front and re-running; does
case.outputst have the same number of atoms/line?

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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