Skip to content

GitLab

  • Projects
  • Groups
  • Snippets
  • Help
    • Loading...
  • Help
    • Help
    • Support
    • Community forum
    • Submit feedback
    • Contribute to GitLab
  • Sign in
fleur
fleur
  • Project overview
    • Project overview
    • Details
    • Activity
    • Releases
  • Repository
    • Repository
    • Files
    • Commits
    • Branches
    • Tags
    • Contributors
    • Graph
    • Compare
  • Issues 54
    • Issues 54
    • List
    • Boards
    • Labels
    • Service Desk
    • Milestones
  • Operations
    • Operations
    • Incidents
  • Packages & Registries
    • Packages & Registries
    • Container Registry
  • Analytics
    • Analytics
    • Repository
    • Value Stream
  • Wiki
    • Wiki
  • Members
    • Members
  • Collapse sidebar
  • Activity
  • Graph
  • Create a new issue
  • Commits
  • Issue Boards
  • fleur
  • fleurfleur
  • Issues
  • #284

Closed
Open
Opened Jul 10, 2019 by Matthias Redies@rediesDeveloper

LibXC GGA & MetaGGA in the vaccuum

Summary

LibXC should also support the vaccum for GGAs and MetaGGAs

Why is this feature needed?

It seems most FLEUR users are doing somekind of Film calculations.

Implementation ideas

I am not sure how much effort we should invest. The easiest would be to say that the vaccuum only has a small contribution to the total energy and that we therefore can do LDA/GGA in the vacuum, but this seems very hacky.

Feature Request

Any opinions on this?

Assignee
Assign to
None
Milestone
None
Assign milestone
Time tracking
None
Due date
None
Reference: fleur/fleur#284