Difference between revisions of "To-Do List"
From William Parker Wiki
(→Computer Cluster) |
(→Active) |
||
| Line 34: | Line 34: | ||
* 1-ML diamond (PBEsol) | * 1-ML diamond (PBEsol) | ||
** Waiting on phonon dispersion | ** Waiting on phonon dispersion | ||
| + | |||
| + | ===Conductivity=== | ||
| + | * Create script to plot thermal vs electrical conductivity for elemental solids in ResistivityTheory git repository | ||
| + | * Identify data source page URLs | ||
| + | * Practice using pandas to scrape tables from data source pages | ||
===Computer Cluster=== | ===Computer Cluster=== | ||
Revision as of 11:52, 7 June 2024
Contents
Active
Silicon Nanomembrane Transition Project
- Review paper draft for story and holes in the evidence
- Organize figures on a wiki page
- Plot projected DOS total/by atom/by momentum channel (Example)
- Generate and plot charge density
- Fit curves to guide the eye
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
- Transition pressure vs N_ML
- Use green squares - fit logarithmic function to points
- Mark bulk value with horizontal dashed line
- Transition volume vs N_ML
- diamond (blue diamonds) & β-tin (red circles) values on same plot
- Fit logarithmic function to points
- Mark bulk values with horizontal dashed lines
- 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
Conductivity
- Create script to plot thermal vs electrical conductivity for elemental solids in ResistivityTheory git repository
- Identify data source page URLs
- Practice using pandas to scrape tables from data source pages
Computer Cluster
- Investigate updating Debian Jessie to newer version (can we jump to current stable version, or do we need to move stepwise through previous versions?)
- 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]
