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Questions related from Madeline Van Dongen
I have completed several DFPT calculations (IBRION=8) of a metal-organic framework supercell, according to several tutorials, to plot the phonon bandstructure and density of states using phonopy....
14 July 2023 3,777 0 View
I am attempting to determine the phonon density of states (via DFPT method) of a relatively large unit cell (52 atoms) using Phono3py from my VASP outputs. However, attempts to produce even a...
14 March 2023 3,090 0 View
I am currently trying to calculate the vibrational density of states as well as vibrational spectra for an optimized geometry using VASP, but am still new to the program. I have successfully...
09 March 2023 9,362 2 View
