[Wien] kmax for lapw3

[ZhenChen]

Dear prof. P. Blaha,
Thank you for your quick response.
I have also noticed that the form factor is not really the form factor in crystallography. So then, it's unnecessary to increase sin th/l values for me. 
> The ONLY relevant quantity of lapw3 is the total X-ray structure factor. As you mentioned, it
> can be calculated for any K smaller than what you specify in the input.
>
> What you call X-rax FORM factor, is NOT the X-ray form factor known in usual X-ray crystallography.
> It is a purely mathematical construct and gives the contribution to the structure factor from
> an electron density within a given atomic sphere.
> In particular, the total structure factor cannot be calculated from the WIEN2k atomic "from factors"
> only, but there is an additional large part from the interstitial. And this contribution will
> change drastically with variations of RMTs.
>
> Thus these quantities are only listed for information and probably only up to a certain sin th/l.
> Eventually you can change this directly in the source code.
>
> Am 01.11.2011 14:38, schrieb ZhenChen:
> Dear all wien2k users,
> When I calculated the X-ray form factor of every atom in a crystal using the program lapw3, I found that the maximum sin(theta/lambda) value for X-ray FORM factor of every atom
> cannot be changed. So I'm eager to know how to get the form factors for larger sin(theta/lambda) values?
> Surely I noticed the message: "Specify max sin(theta/lambda) value (A-1)", when I executed lapw3. However, this maximum value only affects the X-Ray STRUcture factor for a unit
> cell, but not the X-ray FORM factor for every atom. I also changed the RKmax, number of k-points and gmax, but the maximum sin(theta/lambda) value calculated for the Form factors
> is never changed. So I am puzzling whether or not it can be increased manually!?
> By the way, I used both wien2k_10 and wien2k_11 versions, and tried lapw3 for several cases including the example of TiC structure. All cases seem to have common sin(theta/lambda)
> values of about 1.6A-1 ??
> All responses will be appreciated!
> Best,
> Zhen
> 2011-11-01
> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> PhD. candidate Zhen Chen
> ------------------------------
> Prof. Jianqi Li's group, A06
> Beijing Laboratory of Electron Microscopy
> Institute of Physics
> Chinese Academy of Sciences
> P. O. Box 603
> Beijing 100190, China
> Tel: 86-10-82648001
> URL: http://www.blem.ac.cn/english/study-A06-1.asp
> 　　　　　　　　zchen at blem.ac.cn
>
>
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> -- 
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------


2011-11-03 



 陈震 
   PhD. candidate  Zhen Chen
------------------------------
Prof. Jianqi Li's group, A06
Beijing Laboratory of Electron Microscopy 
Institute of Physics 
Chinese Academy of Sciences
P. O. Box 603 
Beijing 100190, China
Tel: 86-10-82648001
URL: http://www.blem.ac.cn/english/study-A06-1.asp 
　　　　　　　　zchen at blem.ac.cn
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