[Wien] calculation of X-ray spectra for a magnetic system with spin-orbit coupling?

[Jian-Xin Zhu]

Dear Peter and Wien2k users, 

I have two questions regarding the calculation of X-ray spectra.

Q1: 

For a spin non-polarized state in a system with spin-orbit coupling, I did the following after setting up a supercell structure file

1/ Remove one electron from case.inc

2/ Add one more electron into case.in2c (because of spin-orbit coupling)

3/ Run self-consistency  by taking, for example, 

run_lapw -so -cc 0.0001 -i 40 

4/ Then I have to generate the case.qtl file
by running

x lapw1 
x lapwso 

(Edit case.in2c to remove the extra one electron at this stage of 
before running x lapw2.)

x lapw2 -so -qtl

(Edit case.inxs)

x xspec

Is this a correct list of steps?
 

Q2: 
I am planning to calculate the X-ray spectra for a magnetic system with spin-orbit coupling (like UO2). 
What is the correct steps I should take within LDA+U? 

Your help will be greatly appreciated. 

Best regards,

Jian-Xin Zhu

P.S.: I am using wien2k.10.1.