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===
  
====Figures To Make====
+
* Organize figures on [[Silicon Slab Figures|a wiki page]]
* KS bands/DOS (all layers; diamond & β-tin; PBE & SCAN)
+
** Cut out whitespace and axes labels from all figures to display nicely in wiki table
** Center at Fermi energy, window +/- 5 eV
+
** Adjust isosurface threshold in ''Fd''3̅''m'' phase to display the electron density in covalent bonds
* PDFs (all layers; diamond & β-tin; PBE & SCAN)
+
** Add 2 ML and 1 ML slabs
** r = [1.5 - 6.0 Å]
+
* Revise language according to notes in Latex file
* ln(a) vs ln(c) [Poisson ratio] (all layers; diamond & β-tin; PBE & SCAN)
+
* Identify contrasting orientation for bulk and slab models to visualize electron density
* Reduced volume vs pressure (all layers; diamond & β-tin; PBE & SCAN)
+
* Enthalpy vs volume (all layers; diamond & β-tin; PBE & SCAN)
+
  
====Structures To Optimize====
+
===Conductivity===
* 1-ML diamond (PBE)
+
* 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 [https://www.ansible.com/overview/how-ansible-works 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]

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]