[Wien] units in the dipole matrix file mommat2

2017-01-26 Thread Little Grass
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

[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

[Wien] degeneracy problem in dipole matrix elements

2016-11-13 Thread Little Grass
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

[Wien] units in optic

2017-03-08 Thread Little Grass
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