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LLNL / qball

Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
GNU General Public License v3.0
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Density of states from Qball #39

Open AzeemaSaeed opened 2 years ago

AzeemaSaeed commented 2 years ago

Hello!

Is it possible to extract density of states from Qball? If yes how is it done? which "command" allows for the extraction/calculation of such data?

alfC commented 2 years ago

If EIGVAL is set you can see the output for the eigenvalues (and for different k-points).

These values can be can be converted to approximations of delta functions (e.g. gaussians centered at the eigenvalues) with a manually written script.

This doesn’t exploit interpolation but it is good enough if you can afford to sample enough eigenvalues (eg by making the box big or by adding k-points).

On Tue, Aug 2, 2022 at 11:31 AM AzeemaSaeed @.***> wrote:

Hello!

Is it possible to extract density of states from Qball? If yes how is it done? which "command" allows for the extraction/calculation of such data?

— Reply to this email directly, view it on GitHub https://github.com/LLNL/qball/issues/39, or unsubscribe https://github.com/notifications/unsubscribe-auth/AARR6YCBPKNKPRUEVBCW3GLVXEWMRANCNFSM55LMOWYA . You are receiving this because you are subscribed to this thread.Message ID: @.***>