[Wien] initial spin split

2011-10-12 Thread Peter Blaha
Simply edit case.inst and change the occupation until you get your desired occupation. However, this does not guarantee that it will lead to the HS state. 2 better ways: For a FM solution simply use runfsm -m XX -orb and constrain the moment to your desired value. Once this step is done

[Wien] initial spin split

2011-10-11 Thread Yundi Quan
In WIEN2k, to do ferromagnetic calculation, I need to specify the spin configuration. However, there are only three options for each atom (-up, -dn, -nm). In cases such as Iron whose spin configuration can be either high-spin or low spin, how can I know the initial spin is configured properly? I ha