Difference between revisions of "To-Do List"
From William Parker Wiki
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====Figures To Make==== | ====Figures To Make==== | ||
* Cohesive energy [eV/atom] vs N_ML (diamond & β-tin PBE & SCAN) | * Cohesive energy [eV/atom] vs N_ML (diamond & β-tin PBE & SCAN) | ||
| − | ** diamond & β-tin phase on same plot; PBE & SCAN plots separate | + | ** diamond (blue diamonds) & β-tin (red circles) phase on same plot; PBE & SCAN plots separate |
* PDFs (all layers; diamond & β-tin; PBE & SCAN) | * PDFs (all layers; diamond & β-tin; PBE & SCAN) | ||
** r = [1.5 - 6.0 Å] | ** r = [1.5 - 6.0 Å] | ||
Revision as of 13:00, 1 November 2021
Contents
Active
Silicon Nanomembrane Transition Project
Figures To Make
- Cohesive energy [eV/atom] vs N_ML (diamond & β-tin PBE & SCAN)
- diamond (blue diamonds) & β-tin (red circles) phase on same plot; PBE & SCAN plots separate
- PDFs (all layers; diamond & β-tin; PBE & SCAN)
- r = [1.5 - 6.0 Å]
- Fully saturated color (blue/red) for bulk; grayish color for 1-ML increasing in saturation with N_ML
- Solid curve for bulk; shortest dashes for 1-ML increasing in length with N_ML
- Projected bands (same as above) tool for
On Hold
- 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
Structures To Optimize
- 1-ML diamond (PBEsol)
- Waiting on phonon dispersion
Computer Cluster
- Implement Ansible scripts for management
Complete
Silicon Nanomembrane Transition Project
Figures
- KS bands/DOS (all layers; diamond & β-tin; PBE & SCAN) [Centered at Fermi energy, window +/- 5 eV]
