Re: [Wien] Constrained DFT

Thank you very much for all these answers 2018-03-03 16:37 GMT+01:00 Gavin Abo : > I only know the reason given in Constraint_U.pdf: > > "The original Anisimov and Gunnarsson[2] force everything but the impurity > d states to be non-spinpolarized. This is not really necessary and > would make ou

Re: [Wien] Constrained DFT

I only know the reason given in Constraint_U.pdf: "The original Anisimov and Gunnarsson[2] force everything but the impurity d states to be non-spinpolarized. This is not really necessary and would make our calculations more complicated. We therefore run the calculation spinpolarized, but start

Re: [Wien] Constrained DFT

Thank you very much Prof. Gavin Abo I have another question about this query case.inst file also contains the occupations with their spins, if we remove electrons from the valence layer, their occupations remain unchanged in case.inst file. I ask you to explain to me why we do not modify the file