3.2 Compilation

Typing make ph from the root QUANTUM ESPRESSO directory, or make from the PHonon directory, produces the following codes:

• PH/ph.x: Calculates phonon frequencies and displacement patterns, dielectric tensors, effective charges (uses data produced by pw.x).
• PH/dynmat.x: applies various kinds of Acoustic Sum Rule (ASR), calculates LO-TO splitting at $\bf q$ = 0 in insulators, IR and Raman cross sections (if the coefficients have been properly calculated), from the dynamical matrix produced by ph.x
• PH/q2r.x: calculates Interatomic Force Constants (IFC) in real space from dynamical matrices produced by ph.x on a regular q-grid
• PH/matdyn.x: produces phonon frequencies at a generic wave vector using the IFC file calculated by q2r.x; may also calculate phonon DOS, the electron-phonon coefficient λ, the function α²F(ω)
• PH/lambda.x: also calculates λ and α²F(ω), plus T_c for superconductivity using the McMillan formula
• PH/alpha2f.x: also calculates λ and α²F(ω). It is used together with the optimized tetrahedron method and shifted q-grid
• PH/fqha.x: a simple code to calculate vibrational entropy with the quasi-harmonic approximation
• PH/dvscf_q2r.x: performs inverse Fourier transformation of phonon potential from a regular q grid to real space.
• Gamma/phcg.x: a version of ph.x that calculates phonons at $\bf q$ = 0 using conjugate-gradient minimization of the density functional expanded to second-order. Only the Γ ( $\bf k$ = 0) point is used for Brillouin zone integration. It is faster and takes less memory than ph.x, but does not support spin polarization, USPP and PAW.

Links to the main QUANTUM ESPRESSO bin/ directory are automatically generated.