Re: [Wien] hyperfine field question in ORB package for the aluminum

Dear Prof. Blaha It works very well after TEMP broadening is turned on. Thanks for your suggestion. 2013/10/15 Peter Blaha pbl...@theochem.tuwien.ac.at Hi, I guess I never suggested B=1 T, but anyway, what you should check is if the calculated HFF vary linear with the applied field.

Re: [Wien] hyperfine field question in ORB package for the aluminum

Dear Prof. Blaha and other wien2k users: (I posted a similar message yesterday, apologies in case this appears as a repeat; the first message has not appeared on the list, perhaps reflected due to included images.) Regarding tests of the hyperfine fields in aluminum metal, we had thought about

Re: [Wien] hyperfine field question in ORB package for the aluminum

Hi, I guess I never suggested B=1 T, but anyway, what you should check is if the calculated HFF vary linear with the applied field. I could imagine that with such calculations where you should have some artificial degeneracy of the 4 Al atoms, the TETRA method makes some small problem.

Re: [Wien] hyperfine field question in ORB package for the aluminum

The hyperfine field for a metal is coming mainly from the contact term due to the induced spin-polarization by the magnetic field. You should notice, that a field of 9 T is (for theoretical calculations) an extremely small field, causing a very small spin-splitting of the states near EF,

[Wien] hyperfine field question in ORB package for the aluminum

Dear WIEN2k users and authors We are currently working on the hyperfine field calculation by using ORB package. In fcc aluminum case, we got 0.154 (KGAUSS) when the following case.inorb and case.indm are used case.inorb 3 1 0nmod, natorb, ipr PRATT, 1.0mixmod, amix 1 1 0