Difference between revisions of "To-Do List"
From William Parker Wiki
(→Conductivity) |
(→Silicon Nanomembrane Transition Project) |
||
| Line 3: | Line 3: | ||
===Silicon Nanomembrane Transition Project=== | ===Silicon Nanomembrane Transition Project=== | ||
| − | |||
| − | |||
* Organize figures on a wiki page | * Organize figures on a wiki page | ||
| − | * | + | * Revise language according to notes in Latex file |
* Generate and plot charge density | * Generate and plot charge density | ||
| − | |||
====Figures To Make==== | ====Figures To Make==== | ||
Revision as of 11:31, 10 July 2024
Contents
Active
Silicon Nanomembrane Transition Project
- Organize figures on a wiki page
- Revise language according to notes in Latex file
- Generate and plot charge density
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
- Make the plot of the electrical and thermal conductivities using the atomic number as the scatter symbol and experimenting with color schemes
Computer Cluster
- Install Intel Compiler Suite 2019 on hyades08
- Update Debian from 8 to 9 on hyades08
- 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]
