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