[Wien] proper input of AIM

[Peter Blaha]

Please note: theta is the angle with the c-axis. Thus in hexagonal 
symmetry it must run at least from 0 to pi/2, or if there is no mirror 
plane, it must cover 0 - pi.

Similar, phi is the angle with x; so in principle it runs from 0 - 2pi; 
but of course local symmetry (pointsymmetry of the atom !, see outputs)
can reduce this.

If you are notfamiliar with pointsymmetries,..., I suggest you check it 
by brute force and do theta from 0-pi and phi from  0-2pi first.

Donghui Guo schrieb:
> 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
> 
> 
> ************************************************
> 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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