/Archer_bin

These scripts are used to run quantum espresso simulations and analyse data in Archer (UK-HPC)

Primary LanguageShell

Scripts to run QE calcualtions in Archer#

General Descriptio:

  • qsub scripts for PBS system
  • DFT+U self consistent
  • Fe 110 and Fe 100 surfaces
  • Convergence of surfaes energy dependong on the mumber of layers
  • Displacements of layers
  • Lattice parameters
  • PDOS analisys for Fe surfaces
  • Convergence test wrt vaccum
  • Convergece test wrt kpoint