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 (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

Fig 1:

Fig 2:

Thanks in advance for your help.


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