[Wien] Scaling of PW term in mixer

[L. D. Marks]

I'd like to make a quick comment/observation about the PW scaling term in
the mixer (case.inm). This can be rather critical because oscillations in
the plane waves can setup oscillating potentials, leading to :DIS
problems. The value you will want to use should scale rather like
1/(Number of Atoms) so while you can use the default value for a small
cell it is almost certainly better to reduce it with a more complicated
calculation.

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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 @ northwestern . edu
http://www.numis.northwestern.edu
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