mirror of https://gitlab.com/QEF/q-e.git
![]() Some more examples for phonons. |
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run_example |
README
This example shows how to use pw.x to calculate phonons with a fully relativistic US-PP which includes spin-orbit effects. The calculation proceeds as follows: 1) make a self-consistent calculation for fcc-Pt (input=pt.scf_ph.in, output=pt.scf_ph.out). 2) make a phonon calculation at the Gamma point (input=pt.ph.in, output=pt.ph.out). 3) make a phonon calculation at X (input=pt.phX.in, output=pt.phX.out). 4) make a phonon dispersion calculation (input=pt.ph.in, output=pt.ph.out).