[Wien] LMMAX

[stargmoon]

Dear Kevin,
 
Thanks a lot. Yes, it is described in the paragraph regarding to lapw2.
 
Best,
 
Stargmoon

Jorissen Kevin <Kevin.Jorissen at ua.ac.be> wrote:
Yes, it means L goes up to 8.
Symmetry does not generate them ; you just add them manually to case.in2.
The terms you have to add, will in general be different for positions of different local symmetry (as in the list up to 6).
I believe that the necessary terms are listed in the User's guide for several symmetries.
I'm not sure where, but in the lapw2-section (where case.in2 is described) would be my first guess.


Kevin Jorissen

EMAT - Electron Microscopy for Materials Science (http://webhost.ua.ac.be/emat/)
Dept. of Physics

UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium

tel +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be


________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens stargmoon
Verzonden: vr 14-1-2005 21:51
Aan: Wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] LMMAX


Dear wien community,

According to the Wien2k manual, one may have to increase the default LM-list to LM=8 or 10 to get a "good" charge density. What does LM=8 mean? Does it mean that the angular quantum number L eqauls 8? Another question is coming, does the SYMMETRY subroutine can generate the LM list for me up to LM=8 or even higher?

Looking forward to your reply.

Best Regards,

Stargmoon 

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