The phonon code ph.x calculates normal modes at a given q-vector,
starting from data files produced by pw.x with a simple SCF calculation.
NOTE: the alternative procedure in which a band-structure calculation
with calculation='phonon' was performed as an intermediate step is no
longer implemented since version 4.1. It is also no longer needed to
specify lnscf=.true. for
The output data files appear in the directory specified by the
variable outdir, with names specified by the variable
prefix. After the output file(s) has been produced (do not remove
any of the files, unless you know which are used and which are not),
you can run ph.x.
The first input line of ph.x is a job identifier. At the second line the
namelist &INPUTPH starts. The meaning of the variables in the namelist
(most of them having a default value) is described in file
Doc/INPUT_PH.*. Variables outdir and prefix
must be the same as in the input data of pw.x. Presently
you can specify amass(i) (a real variable) the atomic mass
of atomic type i
After the namelist you must specify the q-vector of the phonon mode,
in Cartesian coordinates and in units of 2
Notice that the dynamical matrix calculated by ph.x at
At
See Example 01 for a simple phonon calculations in Si, Example 06 for
fully-relativistic calculations (LDA) on Pt, Example 07 for
fully-relativistic GGA calculations.
0
/a
= 0
= 0
= 0
Next: 4.2 Calculation of interatomic
Up: 4 Using PHonon
Previous: 4 Using PHonon
Contents
Layla Martin-Samos Colomer
2012-11-21