Skip to content
GitLab
Projects Groups Snippets
  • /
  • Help
    • Help
    • Support
    • Community forum
    • Submit feedback
    • Contribute to GitLab
  • Sign in
  • fleur fleur
  • Project information
    • Project information
    • Activity
    • Labels
    • Members
  • Repository
    • Repository
    • Files
    • Commits
    • Branches
    • Tags
    • Contributors
    • Graph
    • Compare
  • Issues 46
    • Issues 46
    • List
    • Boards
    • Service Desk
    • Milestones
  • Deployments
    • Deployments
    • Releases
  • Packages and registries
    • Packages and registries
    • Container Registry
  • Monitor
    • Monitor
    • Incidents
  • Analytics
    • Analytics
    • Value stream
    • Repository
  • Wiki
    • Wiki
  • Activity
  • Graph
  • Create a new issue
  • Commits
  • Issue Boards
Collapse sidebar
  • fleur
  • fleurfleur
  • Issues
  • #212
Closed
Open
Issue created Oct 17, 2018 by Bernd Zimmermann@zimmerDeveloper

Unreasonable results for noco-calculation with magnetization along y-direction

In a simple setup (hexagonal Co monolayer), where noncollinear calculations are done and the magnetization is along y-direction (i.e. non-collinear alpha and beta-angles are pi/2), the 1st iteration yields an unreasonably high charge distance:

Iteration:           1  Distance:   102.670344519425

Additionally, the magnetic moment has an opposite sign as compared to the input-value.

[zimmer]$ grep moment out.xml_wrong
            <magneticMoment atomType="     1" moment="  -1.3548983100" spinUpCharge="   3.2537215250" spinDownCharge="   4.6086198350"/>

With an older Fleur version, these issues did not arise.

Iteration:           1  Distance:   16.0322487705896
[zimmer]$ grep moment out.xml_correct
            <magneticMoment atomType="     1" moment="   1.7577425000" spinUpCharge="   4.8507903337" spinDownCharge="   3.0930478337"/>

inp.xmlsym.outout.xml_correctout.xml_wrong

Assignee
Assign to
Time tracking