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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
= 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
, the function
F(
)
- PH/lambda.x: also calculates
and
F(
)
,
plus Tc
for superconductivity using the McMillan formula
- PH/fqha.x: a sinple code to calculate vibrational entropy with
the quasi-harmonic approximation
- D3/d3.x:
calculates anharmonic phonon lifetimes (third-order derivatives
of the energy), using data produced by pw.x and ph.x (USPP
and PAW not supported).
- Gamma/phcg.x:
a version of ph.x that calculates phonons at
= 0
using
conjugate-gradient minimization of the density functional expanded to
second-order. Only the
(
= 0
) point is used for Brillouin zone
integration. It is faster and takes less memory than ph.x, but does
not support USPP and PAW.
Links to the main QUANTUM ESPRESSO bin/ directory are automatically generated.
Next: 4 Using PHonon
Up: 3 Installation
Previous: 3 Installation
Contents
Layla Martin-Samos Colomer
2012-05-10