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
The main code ph.x can be used whenever PWscf can be
used, with the exceptions of DFT+U, nonlocal VdW and hybrid functionals.
USPP and PAW are not implemented for higher-order response calculations.
See the header of file PHonon/PH/phonon.f90 for a complete and
updated list of what PHonon can and cannot do.
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.
Moreover the execution can be (cleanly) stopped after a given time is elapsed,
using variable max_seconds. See example/Recover_example/.
= 0
Subsections
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Contents
Layla Martin-Samos Colomer
2012-11-21