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<DIV><FONT size=2 face=Verdana>Dear all wien2k users,</FONT></DIV>
<DIV> </DIV>
<DIV>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?
</DIV>
<DIV>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!? </DIV>
<DIV>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 ??</DIV>
<DIV>All responses will be appreciated!</DIV>
<DIV> </DIV>
<DIV>Best,</DIV>
<DIV>Zhen</DIV>
<DIV align=left><FONT color=#c0c0c0 size=2 face=Verdana>2011-11-01
</FONT></DIV><FONT size=2 face=Verdana>
<HR style="WIDTH: 122px; HEIGHT: 2px" align=left SIZE=2>
<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>