Re: [Wien] Ueff

Dear prof. P. Blaha and wien2k users : I am still waiting for your answers and I thank you in advance. my question was : Does Ueff=U-J or Ueff=U- 1/2 J? how to estimate J using constrained DFT.? Thank you in advance 2017-11-27 12:05 GMT+01:00 karima Physique : >

Re: [Wien] different MLD for bcc structure for magnetic equivalent directions M001, M010 and M100

Let me clarify slightly my comment about symmetry -- as I realized the explanation (I think) and can also suggest something that might help. First, concerning symmetry the explanation is I believe simple. If the problem has a real symmetry operation such as inversion which is being removed, then

Re: [Wien] different MLD for bcc structure for magnetic equivalent directions M001, M010 and M100

Dear all, thank you for your comments: 1) Did you use a Gamma centered k mesh (and enough k points) I have checked that the same inequality in MLD, appears both when k-points are shifted or not shifted. So, influence of shift of k-points can be ruled out. I have 30x30x30 k-points, which

[Wien] Ueff

Dear Wien2k users: Does Ueff=U-J or Ueff=U- 1/2 J? how to estimate J using constrained DFT.? Thank you in advance ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: