To-Do List

Active

Silicon Nanomembrane Transition Project

Figures To Make

• Cohesive energy [eV/atom] vs N_ML (diamond & β-tin PBE & SCAN)
• KS bands/DOS (all layers; diamond & β-tin; PBE & SCAN)
  • Center at Fermi energy, window +/- 5 eV
• PDFs (all layers; diamond & β-tin; PBE & SCAN)
  • r = [1.5 - 6.0 Å]
• ln(a) vs ln(c) [Poisson ratio] (all layers; diamond & β-tin; PBE & SCAN)
• Reduced volume vs pressure (all layers; diamond & β-tin; PBE & SCAN)
• Enthalpy vs volume (all layers; diamond & β-tin; PBE & SCAN)
• Charge density (bulk & 1 ML, 5 ML; PBE & SCAN) how-to
• Projected density of states from (bulk & 1 ML, 5 ML; PBE & SCAN) how-to
• Projected bands (same as above) tool for

Structures To Optimize

• 1-ML diamond (PBEsol)
  • Try build-in of q₉ again
  • Re-make step 0 PDF in same format as steps 1 and 2 PDFs

Computer Cluster

• Implement Ansible scripts for management