Dear Yusuf, no, the filling of the A1g orbital is not a universal thing, just a trick useful in FeO. It was added to the tutorial to show how to do that in case you need.
hope this helps, Matteo On Tue, Oct 13, 2015 at 1:12 PM, Yusuf Zuntu <[email protected]> wrote: > Dear QE Users, > > I have calculated U of my model based on linear response approach, but I > am yet to understand whether filling up the single state (A1g) as proposed > in the tutorials > > http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Handson_ldau.pdf > > is universal for all systems. I have a system of boron nitride doped with > transition metals. Without imposing state on the singlet, the (A1g) tends > to have not the lowest state in the minority spin as seen below: > > relax calculations: > > spin 1 > eigenvalues: > 0.697 0.758 1.023 1.045 1.048 > > spin 2 > eigenvalues: > 0.021 0.023 0.042 0.110 0.118 > > My question is do i have to fill up the singlet state as recommended in > the tutorial or no need. Although I do not have any experimental results to > define the say the expected final outcome of the result (whether is > semi-conducting, insulator or metallic). I will equally need some physical > evidence as to why the imposition of the state on the singlet state. > Thank you > > Yusuf Zuntu > PhD candidate > USM > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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