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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