Skip to content

GitLab

  • Menu
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 53
    • Issues 53
    • List
    • Boards
    • Service Desk
    • Milestones
  • Deployments
    • Deployments
    • Releases
  • Packages & Registries
    • Packages & 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
  • #592
Closed
Open
Created Mar 15, 2021 by Christoph Friedrich@cfriedDeveloper

gw="2" run finishes successfully even though there has not been a SCF run

Running the gw="2" step in an "empty" directory (except for "inp.xml", "sym.xml", and "kpts.xml") runs without an error and finishes with:

*****************************************
 Run finished successfully
 Stop message:
   GW data written. Fleur ends.
 *****************************************

The files "basis.hdf" and "eig_gw.hdf" are written. I wonder what they contain because there has not been a SCF run. I guess Fleur just creates the starting density and does one diagonalization. But this is not reasonable. Running with "gw=2" without a (preferably) converged potential should be disallowed.

Furthermore, a run with gw="2" does not give any KS energies in the output "out" (in contrast to a SCF run).

Assignee
Assign to
Time tracking