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
  • #133

Closed
Open
Opened Aug 10, 2017 by Jens Bröder@broederDeveloper

Write High symmetry kpts with Symbol/Name in out.xml file. At least in the case of a band structure

It would be very nice to simple be able to look up the kpoint path FlEUR has chosen, in the case of a band structure calculation. So far this was only written to the bands.gnu, or am I'm wrong? For general plotting and information purposes this information belongs into the out.xml.

Comments: There are other tools to create the kpoint path for a given cell (seekpath), but often they rotate the cell and so on. Therefore it is in retrospect not so easy/straight forward to find out what path fleur has chosen. Correct me if I am wrong.

Edited Aug 18, 2017 by Jens Bröder
Assignee
Assign to
None
Milestone
None
Assign milestone
Time tracking
None
Due date
None
Reference: fleur/fleur#133