[Wien] units in the dipole matrix file mommat2
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 subroutine outwin (LAPW1, LAPW2), where Hartree units are used. The output is always given in Rydberg units " But it seems to me that the dipole matrix elements are in Hartree units. Could you verify the units convention in the mommat2 file? Thanks. Best, Mengxi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] units in optic
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 subroutine outwin (LAPW1, LAPW2), where Hartree units are used. The output is always given in Rydberg units " But it seems to me that the dipole matrix elements are in Hartree units. Could you verify the units convention in the mommat2 file? Thanks. Best, Mengxi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] degeneracy problem in dipole matrix elements
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 the same symmetry? The band structure can be generated from the spaghetti program. In addition, bands with different symmetries are colored differently with irrep. For example, Fig1 shows the band structure from X to Gamma to X. According to symmetry, only the bands with the same color will be dipole allowed in px. So we expect that the dipole matrix elements (in file mommat2) for px is zero between bands with different colors. For example, the dipole matrix elements between band 6 and band 9 is non-zero, but the dipole matrix elements between band 7 and 9 or 8 and 9 are zero. But if one looks at the px component of the dipole matrix element from the optic program, we see that at Gamma point, the dipole matrix elements between the degenerated bands are mixed together. For example, dipole matrix elements between band 6 and 9, between 7 and 9, and between 8 and 9 are all non-zero. In other words, the dipole matrix is much denser than it should be. So is there a way to fix the dipole matrix so that the dipole matrix become very sparse and only bands with the same symmetry have non-zero dipole matrix elements? Fig1:http://imgur.com/a/c7p0u Thanks in advance for the help. Best, Mengxi Wu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
