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Contents
Contents
PHonon
User's Guide (v. 7.2)
Contents
1 Introduction
2 People
3 Installation
3.1 Structure of the
PHonon
package
3.2 Compilation
4 Using
PHonon
4.1 Single-
q
calculation
4.2 Calculation of interatomic force constants in real space
4.3 Calculation of electron-phonon interaction coefficients
4.4 DFPT with the tetrahedron method
4.5 Calculation of electron-phonon interaction coefficients with the tetrahedron method
4.6 Phonons for two-dimensional crystals
4.7 Phonons from DFPT+
U
4.8 Fourier interpolation of phonon potential
4.9 Calculation of phonon-renormalization of electron bands
5 Parallelism
6 Troubleshooting
6.0.0.1 ph.x stops with
error reading file
6.0.0.2 ph.x mumbles something like
cannot recover
or
error reading recover file
6.0.0.3 ph.x says
occupation numbers probably wrong
and continues
6.0.0.4 ph.x does not yield acoustic modes with zero frequency at
= 0
6.0.0.5 ph.x yields really lousy phonons, with bad or ``negative'' frequencies or wrong symmetries or gross ASR violations
6.0.0.6
Wrong degeneracy
error in star_q
6.0.0.7 Mysterious symmetry-related errors
A. Appendix: Electron-phonon coefficients
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![\includegraphics[width=5cm]{../../../Doc/quantum_espresso}](img2.png)
= 0