Re: [Wien] fix fake avoided crossing

2016-10-02 Thread Fecher, Gerhard
you should use irrep, see the manual for details and restrictions Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerh

[Wien] fix fake avoided crossing

2016-10-02 Thread Little Grass
Dear WIEN2k users, When calculate band structure, I find that the bands form fake avoided crossings. How can I fix those fake avoided crossings? For example, Fig 1 shows the calculated band structure for MgO from X to Gamma to X. The plot are made from the data in case.energy (or case.spaghetti