[Wien] Magnetic dipole term and Orbital polarization

2011-04-14 Thread gimb...@cemes.fr
Dear Pavel Novak, Thank you again for your response. I had a look in the subroutine radint.f and I wonder if there are not problems inside it because it seems to be inconsistent with Table II of the document 'Calculation of hyperfine field in Wien2k, Technical report' which you wrote in 200

[Wien] Magnetic dipole term and Orbital polarization

2011-04-13 Thread gimb...@cemes.fr
Dear Pavel Novak, dear Peter Blaha, I thank you for your replies to my message. Concerning the difference between spin moments in scf and scfdmup files: indeed, the difference is due to the contribution of orbitals s and p, thank you for this information. Concerning the magnetic dipole term Tz:

[Wien] Magnetic dipole term and Orbital polarization

2011-04-11 Thread gimb...@cemes.fr
Dear Wien users, I have 2 questions on the magnetic properties of 3d transition metals: * My first question: I would like to calculate the magnetic moment dipole Tz with the code Wien2k. I have searched in the mailing list but I didn't find mail on the magnetic dipole term. The only paper which