[Wien] lapw2 -so error

Hello, I running into a lot of problems with a spin-orbit calculation. If I run the calculation without RLOs in case.inso, it runs fine. It only crashes with RLOs for the p orbitals in case.inso. According to a previous paper however, the RLOs not only lower the total energy but also affects the

Re: [Wien] lapw2 -so error

It is a spin-polarized case. SO may lower the symmetry and even split atomic posistions, so that you SO-struct file may have more atomic positions than the nrel-case. Does case.inso and the new case.struct (after symmetso) fit together ? Am 28.05.2013 21:48, schrieb Francisco Garcia: Hello, I