Coder Social home page Coder Social logo

Comments (1)

utf avatar utf commented on September 20, 2024

The calculation of the static dielectric constant depends on many factors, including DFT functional, energy cut-off, k-point mesh, initial force conversion criteria, energy conversion criteria, FFT mesh density, etc.

For the polar optical phonon frequency we take the highest energy optical phonon frequency at the Gamma point, taken either from a DFPT calculation or from phonopy.

You can calculate the high-frequency dielectric constant using the LOPTICS tag in VASP. Note for accurate values, often a hybrid functional is needed and the calculation needs many empty bands (generally, you should converge the high-frequency dielectric with respect to number of bands).

from amset.

Related Issues (20)

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. 📊📈🎉

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google ❤️ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.