Phonon calculation is presently a two-step process.
First, you have to find the ground-state atomic and electronic configuration;
Second, you can calculate phonons using Density-Functional Perturbation Theory.
Further processing to calculate Interatomic Force Constants, to add macroscopic
electric field and impose Acoustic Sum Rules at q=0 may be needed.
In the following, we will indicate by q
Since version 4.0 it is possible to safely stop execution of
ph.x code using
the same mechanism of the pw.x code, i.e. by creating a file prefix.EXIT in the
working directory. Execution can be resumed by setting recover=.true.
in the subsequent input data.
Subsections
Paolo Giannozzi
2011-07-17