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

[Peter Blaha]

> 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 hope you have added    -so   for the above line !!!

Below you did 3 important mistakes:
> 3. Then provided following command to calculate band structure:
> *x lapw1 -p -band -up -orb*     
       Remove the -orb above. With SO the orb potantial must be added 
only in lapwso, and not 2 times (in lapw1 AND lapwso)
       And you miss the spin-dn result.
    x lapw1 -p -band -dn         (alternatively, you could also copy the 
up to the dn files, but this is more complicated)

> *x lapwso -p -up -orb*
> once above two are completed, i ran the following command to produce 
> .agr file:
> *x spaghetti -p -so -orb      this should be:
    x spaghetti -p -so -up

> 
> 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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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