[Wien] proper input of AIM

[Donghui Guo]

Dear all WIen2k users and Prof. Blaha,

I am calculating the electronic property of atom, by Wien2k sub-program AIM.
I have some questions about "case.inaim" after searching the mailing list. In my calculation, the structure is in P-62m symmetry. I think it should by correct to set Phi (line 4 in case.inaim) to "40 0 1.570796327". Also, to my knowledge, I set the theta (line 3 in case.inaim) from 0 to pi*2/3 or -1/6*pi to 1/2*pi. The problem is the number of electons of equivalent atoms is different. Meanwhile, the supposed anion (the other kind is metal) is positive. If I change theta to 0 - pi, I can get an negative value. 
So far, I cannot make my input parameter correct and reliable. 
Any suggestions are welcomed. Thanks in advanced.

Best regards, 
Yours, 
Donghui Guo
2009-02-25


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Donghui Guo 
Catalysis Research Center (CRC)
Hokkaido University
21-10 Kita, Sapporo 001-0021
Japan
dhguo at cat.hokudai.ac.jp
TEL: +81-11-706 9114 (office)
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