> I did it for all allotropes for uranium (with lo+apw for all orbitals) > Keeping Emax as 2.50 (as per your suggestions in the book you have posted in > Wien2k website)
That was for a different purpose (plotting the DOS for higher eigenvalues). > If Emax is changed to 5.0 for example (I ask this question from the mail on > hcp Tb; the case.in1 had 5.0 as Emax), then should it really be done (for my > case?). The influence of spin-orbit coupling is calculated by a second variational step, using a different basis. Emax plays the role of RKmax for that second basis. You have to test total energy (and perhaps other properties that are affected by spin-orbit coupling, such as the orbital moment) as a function of Emax (start at 2.0, go in steps of 0.5, it is unlikely you will need to go beyond 5.0). Stefaan