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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111101/1cf4a4c2/attachment.htm>
