Difference between revisions of "To-Do List"

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(Silicon Nanomembrane Transition Project)
(Silicon Nanomembrane Transition Project)
 
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===Silicon Nanomembrane Transition Project===
 
===Silicon Nanomembrane Transition Project===
  
* Organize figures on a wiki page
+
* Organize figures on [[Silicon Slab Figures|a wiki page]]
 +
** Cut out whitespace and axes labels from all figures to display nicely in wiki table
 +
** Adjust isosurface threshold in ''Fd''3̅''m'' phase to display the electron density in covalent bonds
 +
** Add 2 ML and 1 ML slabs
 
* Revise language according to notes in Latex file
 
* Revise language according to notes in Latex file
* Generate and plot charge density
+
* Identify contrasting orientation for bulk and slab models to visualize electron 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) [https://blog.larrucea.eu/sum_states-py-2/ 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) [http://phycomp.technion.ac.il/~sbgrosso/QE_charge_density/node2.html how-to]
+
* Projected density of states from  (bulk & 1 ML, 5 ML; PBE & SCAN) [https://pranabdas.github.io/espresso/hands-on/pdos/ how-to]
+
 
+
====Structures To Optimize====
+
* 1-ML diamond (PBEsol)
+
** Waiting on phonon dispersion
+
  
 
===Conductivity===
 
===Conductivity===
* Make the plot of the electrical and thermal conductivities using the atomic number as the scatter symbol and experimenting with color schemes
+
* Make the plot of the electrical and thermal conductivities using the atomic number as the scatter symbol and experimenting with color schemes: [[Conductivity Plot]]
  
 
===Computer Cluster===
 
===Computer Cluster===

Latest revision as of 09:23, 5 August 2024

Active

Silicon Nanomembrane Transition Project

  • Organize figures on a wiki page
    • Cut out whitespace and axes labels from all figures to display nicely in wiki table
    • Adjust isosurface threshold in Fdm phase to display the electron density in covalent bonds
    • Add 2 ML and 1 ML slabs
  • Revise language according to notes in Latex file
  • Identify contrasting orientation for bulk and slab models to visualize electron density

Conductivity

  • Make the plot of the electrical and thermal conductivities using the atomic number as the scatter symbol and experimenting with color schemes: Conductivity Plot

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]