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1.26 How do I calculate the frequency dependent dielectric constant of a material?

Use what='scf_ph'. See example16 and example20. Please note that this calculation is made by the extended version of the phonon code available in THERMO_PW, so you have to provide specific flags to the phonon input. See the user's guide for details. The dielectric constant is in the file output_epsilon.ps. Note that for metals you need to specify a finite wave-vector q and you cannot plot the dielectric constant when q is the 1#1 point. See example17 and example21 for this case.


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2024-09-24