Sample Input for FROZSL: Al2O3

The following is sample input for Al2O3. We calculate the frequency of the longitudinal optical (LO) phonon modes at k=0. For LO modes, the high-frequency dielectric tensor and the Born effective charge tensors must be given. As can be seen below, these tensors have been entered into the tensor input field. Select "Include effective charge tensors" below. Then click on the start button. This produces the output of frozsl_init, giving the frozen phonons that need to be calculated. From the output, we find that there are two irreps involved: GM2- and GM3-. We also see that we must calculate the energy of 13 different frozen phonons. These calculated energies have been entered into the energy input field below. Now select "output from frozsl" below, and then click on the start button. Now we see the frequencies and eigenvectors of the modes.

Output from frozsl_init
Output from frozsl (enter energies in box below)
Include effective charge tensors (enter tensors in box below)
Iterate, using output of frozsl as input to frozsl_init a second time

Input to frozsl_init:

Energy of each frozen mode (millihartrees)

Dielectric tensor and effective charge tensor for the first atom of each Wyckoff position.