[Wien] How can I increase the LM expansion in case.in2?

Thomas Claesson tcl at kth.se
Wed Oct 10 11:54:16 CEST 2007


Dear Wien users and developers!

I submitted a question some time ago concerning how to obtain a charge
density of high quality. This is the reply I got from Dr. Blaha:

"For a good charge density you may in addition to the usual parameters you
mentioned, also inclease the LM list in case.in2 to L=8 or 10. (For the
latter you may need to redimension some parameters)."

Now, I am not completely certain on how to do that. So far I have been
using this LM list: lm: 0 0  4 0  4 4  6 0  6 4. According to
case.outputs, my pointgroup is:  "pointgroup is m3m (pos. iatnr!!)". My
question is, if I want to increase the expansion according to your
suggestion, can I just copy an apropiate part of the list of LM
combinations listed in table 7.40 (p. 92) in the usersguide to my
case.in2?

Any comments or suggestions are welcome!

Thanks for your replies in advance.

Best regards,
Thomas Claesson



More information about the Wien mailing list