Cameron C. L. Underwood

2 Questions 1 Answers 0 Followers

Questions related from Cameron C. L. Underwood

How to calculate the Temperature dependant Phonon Band Structure using Phonopy?

Hi, I am able to calculate the phonon band structure, using VASP and harmonic force constants generated by Phonopy. But I would like to calculate this at a given temperature, for example 300K,...

01 June 2020 8,506 2 View

How to calculate the orbital occupancy of Partial Density of States in VASP?

Hi, I have integrated the total DOS of a system up to the Fermi Energy and got the expected valence electrons. But when integrating the Partial DOS (PDOS) for each atom and summing these, the...

04 December 2019 3,035 3 View