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
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
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.atWWW: http://info.tuwien.ac.at/theochem/
--
