[Wien] MBJ+U: cc 0.00001 scf CTEST: .0000001?

Dear Prof. Blaha I have calculated the electronic structure of several compounds successfully by MBJ potential and MBJ+U. But when I applied MBJ+U for Bi-2212 cuprate, it converge very difficult. For get rid of from ghost band I have to change mixing factor (case.inm) from 2.0 to 0.05. The

[Wien] mBJ + U

Thank you. This seems to be an interesting issue, I will try it. El 12/02/12 14:44, Peter Blaha escribi?: mBJ is too weak to act sufficiently on the localized 4f states. So most likely mBJ + U gives the better solution, but probably the U should be smaller than in LDA+U, because mBJ already

[Wien] mBJ + U

mBJ is too weak to act sufficiently on the localized 4f states. So most likely mBJ + U gives the better solution, but probably the U should be smaller than in LDA+U, because mBJ already shifts the f-states a bit. Why should mBJ + SO not work ? Maybe the standard kinetic energy density is ill

[Wien] mBJ + U ？

Dear Tran and Blaha, On theoretical background and practical program code, is it possible to do scf and bandstructure calculation using mBJ+U(just like the LDA+U) for some strong correlation system? If it is feasible, how to determine the U value, is it the same as the U in LDA+U scheme? Could

[Wien] mBJ + U ？

In principle, it is possible to run a MBJ+U calculation with WIEN2k, but the MBJ+U method is probably not a good theory for the following reasons: 1) In LDA+U (or GGA+U), the exchange part of the double-counting term is an (rough) approximation to the LDA (or eventually GGA) term. Therefore, it