Phonon density of states plotting
-
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 -
Hi,
As there are different ways to compute phonons in CRYSTAL, can you share your input and output files to better understand what is computed and printed?
-
Hello Prof. Erba,
Of course, here is the input/output:
https://drive.google.com/drive/folders/1qTMFzImOYX69U-E4trT06_WFn90JjcPZ?usp=drive_linkBest,
Danny -
Hi Danny,
From a first look at your input file, I noticed that you are performing a PDOS calculation right before using the BANDS keyword in the FREQCALC block. Both inputs appear to be correct, but since both options write some output in the unit 25 I think they are overwriting each other in a bad way.
In any case, a PDOS calculation should produce only one plot (eventually with atomic partitions).I suggest to split the calculation in two different inputs: one for PDOS and one for BANDS. You can use the RESTART keyword in the FREQCALC block to avoid recomputing the Hessian matrix (see page 219 of the User manual). Both calculations should be very fast!
Let me know if this helps!
