next up previous contents
Next: 6.1 Single-q calculation Up: User's Guide for Quantum-ESPRESSO Previous: 5.3 Nudged Elastic Band   Contents

6 Phonon calculations

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 the phonon wavevectors, whle k will indicate Bloch vectors used for summing over the Brillouin Zone.

Since version 4.0 it is possible to safely stop execution of .x code using the same mechanism of the .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 2010-06-24