<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META content="text/html; charset=gb2312" http-equiv=Content-Type>
<META name=GENERATOR content="MSHTML 8.00.6001.19046"><LINK rel=stylesheet
href="BLOCKQUOTE{margin-Top: 0px; margin-Bottom: 0px; margin-Left: 2em}"></HEAD>
<BODY style="MARGIN: 10px; FONT-FAMILY: verdana; FONT-SIZE: 10pt">
<DIV><FONT size=2 face=Verdana>Dear prof. P. Blaha,</FONT></DIV>
<DIV><FONT size=2><FONT face="">Thank you for your quick
response.</FONT></FONT></DIV>
<DIV><FONT size=2>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. </DIV>
<DIV><PRE><FONT face="">> 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: </FONT><A href="http://www.blem.ac.cn/english/study-A06-1.asp"><FONT face="">http://www.blem.ac.cn/english/study-A06-1.asp</FONT></A>
<FONT face="">> </FONT><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"><FONT face="">zchen at blem.ac.cn</FONT></A>
<FONT face="">>
>
> _______________________________________________
> Wien mailing list
> </FONT><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"><FONT face="">Wien at zeus.theochem.tuwien.ac.at</FONT></A>
<FONT face="">> </FONT><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"><FONT face="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</FONT></A>
>
<FONT face="">> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: </FONT><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"><FONT face="">blaha at theochem.tuwien.ac.at</FONT></A><FONT face=""> WWW: </FONT><A href="http://info.tuwien.ac.at/theochem/"><FONT face="">http://info.tuwien.ac.at/theochem/</FONT></A>
<FONT face="">> --------------------------------------------------------------------------
</FONT></PRE></FONT></DIV>
<DIV align=left><FONT color=#c0c0c0 size=2 face=Verdana>2011-11-03
</FONT></DIV><FONT size=2 face=Verdana>
<HR style="WIDTH: 122px; HEIGHT: 2px" align=left SIZE=2>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana> </FONT>蛎寳 </DIV>
<DIV>
<DIV> PhD. candidate Zhen Chen</DIV>
<DIV>------------------------------</DIV>
<DIV>
<DIV>
<DIV>Prof. Jianqi Li's group, A06</DIV>
<DIV>
<DIV>Beijing Laboratory of Electron Microscopy </DIV>
<DIV>Institute of Physics </DIV>
<DIV>Chinese Academy of Sciences</DIV>
<DIV>P. O. Box 603 </DIV>
<DIV>Beijing 100190, China</DIV>
<DIV>Tel: 86-10-82648001</DIV>
<DIV>URL: http://www.blem.ac.cn/english/study-A06-1.asp </DIV>
<DIV> zchen@blem.ac.cn</DIV></DIV></DIV></DIV></DIV></FONT></BODY></HTML>