Directory Description

QE-SSP├── gr│   ├── scf: Total energy and self‐consistent field calculations (Sec. 3.1.1)│   ├── ecut: Plane‐wave cut‐off energy (Sec. 3.1.2)│   ├── k-point: k‐points for Brillouin‐zone integration (Sec. 3.1.3)│   ├── relax: Optimizing atomic positions (Sec. 3.1.4)│   ├── vc-relax: Optimizing unit cell (Sec. 3.1.5)│   ├── pps: Selecting pseudopotential (Sec. 3.1.6)│   ├── smearing: Selecting smearing function and energy (Sec. 3.1.7)│   ├── rho: Charge density (Sec. 3.2.1)│   ├── bands: Electronic energy dispersion (Sec. 3.2.2)│   ├── edos: Electronic density of states (Sec. 3.2.3)│   ├── pdos: Partial density of states (Sec. 3.2.4)│   ├── phonon: Phonon dispersion (Sec. 3.3.1)│   ├── phdos: Phonon density of states (Sec. 3.3.2)│   ├── elph: Electron‐phonon interaction (Sec. 3.3.3)│   ├── alpha: Eliashberg spectral function (Sec. 3.3.4)│   ├── w90: Wannier functions, energy dispersion, and tight‐binding parameters (Sec. 3.6.1)│   └── pseudo: Pseudopotential files for the C atom├── mos2│   ├── optic: Dielectric function, absorption spectra, and joint density of states (Secs. 3.4.2 & 3.4.1)│   ├── raman: Non‐resonant Raman spectra (Sec. 3.4.3)│   ├── soc: Spin‐orbit coupling (Sec. 3.5.1)│   ├── w90: Wannier interpolation for hybrid functional (Sec. 3.6.2)│   └── pseudo: Pseudopotential files for the Mo and S atoms├── bi-gr│   ├── vdw: Van der Waals interaction (Sec. 3.5.2)│   ├── elec-field: External electric field (Sec. 3.5.3)│   └── pseudo: Pseudopotential files for the C atom├── dft-he: A simple DFT‐LDA program for an atom (Sec. 4.14)├── gete: Quantum ESPRESSO input generators for an example GeTe (Sec. 6.1)├── scripts: Shell scripts and batch jobs (Sec. 6.3)└── matplotlib: Creating and using your Matplotlib style (Sec. 6.4.5)└── cif2vc-relax: Python file for convent CIF file to QE input file for vc-relax

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