[Wien] fix fake avoided crossing

[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. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Little Grass [xslittlegrass at gmail.com]
Gesendet: Montag, 3. Oktober 2016 05:44
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] fix fake avoided crossing

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_ene). We can see there are several places where the bands cross each other. For example band 9 and 10 cross at around 12 eV, band 11 and 15 cross at around 24 eV. But these are not true avoid crossings, they are just the mixing of the labeling of the bands. I would like to fix these fake avoided crossings, so that the bands are truely cross each other. A desired result is in Fig 2. So my question is how can fix these avoided crossings?


I want to fix these avoided crossings because I want to study the dipole transition element between two bands as a function of k. These avoided crossings lead to sudent jumps in the dipole transient elements.


Fig 1: http://i.imgur.com/QXicvvv.png

Fig 2: http://i.imgur.com/k4ArRrQ.png


Thanks in advance for your help.


Best,

Mengxi