[Wien] run SCF command to include SO in mBJ

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Fri Nov 22 07:56:47 CET 2013


yes

On Fri, 22 Nov 2013, saurabh samant wrote:

> Dear WIEN2k authors & users,
> 
> I am doing spin-polarized GGA+SO+mbj calculations. After running GGA, initializing and running SO, I initialized mBJ, run the single iteration, saved lapw,
> initialized mBJ again, changed the mixing scheme. At the end, to include SO in mBJ, should the command to run mBJ SCF calculation is runsp_lapw -so. Plz confirm
> it.
> 
> Thanking you,
> Yours sincerely,
> Saurabh Samant
> 
>


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