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
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
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
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