[Wien] Band structure for DFT+U+SO Issues

[Tenzin, K.]

Hello Experts
I am using WIEN2k_21.1 on the slurm cluster (intel) system.  I have a
question with regard to plotting band structure for DFT+U+SO.  I have a
non-magnetic system and I am trying to add U correction with spin -orbit
interaction. Following are what I did so far:

1. Initialized as a spin-polarized system but with all atoms as -nm in
instgen. Then I initialized the U correction with command *init_orb -orb*.
Following command is used to run the scf calculation:
*runsp_c_lapw -p -orb -ec 0.00001 -cc 0.0001*

2. Then I saved above result and initialized spin orbit with command
*init_so* and ran the scf again with following command:
*runsp_c_lapw -p -orb -ec 0.00001 -cc 0.0001*

I do not seem to get any error for above two steps

3. Then provided following command to calculate band structure:
*x lapw1 -p -band -up -orb*
*x lapwso -p -up -orb*
once above two are completed, i ran the following command to produce .agr
file:
*x spaghetti -p -so -orb*

The band structure that I get is full of gibberish (it doesn't even look
like a band structure).  I also get the following error along with the
rubbish band structure.

"lapw1' - inilpw aborted unsuccessfully. 'inilpw' - invalid k-point file on
unit 4"

Please suggest to me if the above steps that I have performed for DFT_U+SO
are correct.  I have my case.klist_band from xcrysden, and it works if I do
plain (plus SO) non-magnetic calculation without U

Thank you so much
Karma, University of Groningen
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