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
Dear WIEN2k users,
I'm trying to study the dipole matrix elements of MgO at Gamma point, but
the dipole matrix elements between the degenerated bands seem to have been
mixed together. Are there any ways to sort out the degeneracy, so that the
dipole matrix elements are non-zero only for bands with
Dear WIEN2k users,
I'm wondering what are the units for the dipole matrix elements in mommat2
file calculated from optic program.
The manual states specifically about the overall units in WIEN2k:
"Rydberg atomic units are used except internally in the atomic-like
programs (LSTART and LCORE) or in
Dear WIEN2k users,
I'm wondering what are the units for the dipole matrix elements in mommat2
file calculated from optic program.
The manual states specifically about the overall units in WIEN2k:
"Rydberg atomic units are used except internally in the atomic-like
programs (LSTART and LCORE) or in
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