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- Wed Mar 08, 2023 3:27 am
- Forum: Chemistry forum
- Topic: Phonon Density of States (PDOS) at Gamma Point
- Replies: 2
- Views: 9024
Phonon Density of States (PDOS) at Gamma Point
Hello everyone! I'm trying to replicate phonon density of states (PHDOS) diagrams for some solids using Quantum Espresso. The usual way I do it is the following one: 1. scf calculation at minima (pw.x) 2. Calculation of dynamical matrix in reciprocal space with nq=1 or 2 (ph.x) 3. Calculation of int...