Hello CRYSTAL team,

I recently calculated phonon band structures and phonon density of states (PDOS) for a material.

From the output, it seems that the phonon DOS was calculated three times. It is printed in the output once every time a new band path was calculated. In my case, I followed the Gamma-X-Y-Gamma path so it prints PDOS once after Gamma-X, once after X-Y, once after Y-Gamma.

I plotted all of these instances independently (including their atomic projections) using a python script, and they all look different. However, when using CRYSPLOT, it only shows the last calculated PDOS instance as the total PDOS.(see attached figure)

I was wondering if the other two calculated total PDOS are ignored, and how the total PDOS is calculated such that only the last instance is shown. I was hoping to get a better understanding on how the output is organized for future plots.

Thank you,
Danny

Hello Prof. Erba,

Thank you for providing the reference and relevant pages. This is very useful.

Best,
Danny

I wanted to understand better how the Fermi level is determined in CRYSTAL. Looking through the manual, I found that there is mention about this in Section 18.7: "The technique adopted to compute EF and the P matrix in the SCF step is described in reference [100]."

Ref. [100] is the following: V. R. Saunders et al. Electronic structure theory: from molecules to crystals. private communication, 1999.

The only thing I could find about ref. [100] was this google scholar entry which does not have a link to the article. I was wondering if there is any information about this somewhere else, or if you know where we could have access to the original paper.