Phonon Dispersion, Vibrational, and Thermodynamic Properties with thermo_pw.x |Quantum ESPRESSO code

Описание: #thermo_pw.x #thermo_pw #QuantumESPRESSO #QuantumESPRESSO_tutorial #thermo_pw_QuantumESPRESSO #DFT_tutorial #phonon_dispersion_thermo_pw #thermodynamics_properties_thermo_pw #thermodynamics #vibrational_properties #thermalproperties #automatic_DFT_workflow #DFT_plotting_thermo_pw #publication_ready_plots_DFT #computational_materials_science #materials_modeling_tutorial #QuantumESPRESSO #thermoPW #Phonons #VibrationalProperties #Thermodynamics #DFT #MaterialsScience #LatticeDynamics #QHA #ComputationalMaterials #deobratqmatx

In this tutorial, I demonstrate how to calculate and plot the Phonon Description spectra, Vibrational, and Thermodynamic Properties of materials using the thermo_pw.x executable, part of the thermo_pw software package that works as an interface with Quantum ESPRESSO code.

With just one input file, thermo_pw.x automatically:
Prepares all necessary Quantum ESPRESSO input files
Runs the required calculations (through QE executables)
Collects and processes the results
Produces high-quality .ps plots, ready for direct use in research papers

This automated workflow saves time, reduces manual errors, and provides publication-ready figures for:
Phonon dispersion spectra
Phonon density of states
Vibrational, and Thermodynamic Properties

This video is the second part of my thermo_pw series. Upcoming videos will cover:
Elastic constants and moduli
Optical spectra
Grüneisen parameters

🔔Subscribe and follow along to learn computational materials science with DFT using thermo_pw.x + Quantum ESPRESSO.
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