Recent content by RaquelYR

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    Graduate 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: scf calculation at minima (pw.x) Calculation of dynamical matrix in reciprocal space with nq=1 or 2 (ph.x) Calculation of...
    • RaquelYR
    • Thread
    • Computational chemistry Density Density of states Gamma Phonon Point quantum espresso Solid state States
    • Replies: 1
    • Forum: Atomic and Condensed Matter