[Wien] proper input of AIM

[Donghui Guo]

Dear Peter Blaha,

Thank you for you kind help. It seems I have made a miserable mistake by confusing theta and phi.
I have tried theta from 0 to pi and phi from 0 to 2pi, the results looks resonable. There is still minor difference (0.001 level) among equivalent atoms, how should I deal with the difference?  

Thank you!

Best regards, 

Yours	
Donghui Guo
2009-02-26


  
======= At 2009-02-25, 19:44:59 you wrote: =======

>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)
>> ******************************************************
>> 
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
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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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************************************************
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)
******************************************************