Difference between revisions of "To-Do List"

Revision as of 11:34, 10 July 2024

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

Install Intel Compiler Suite 2019 on hyades08
- Update Debian from 8 to 9 on hyades08
Implement Ansible scripts for management

KS bands/DOS (all layers; diamond & β-tin; PBE & SCAN) [Centered at Fermi energy, window +/- 5 eV]

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 * Revise language according to notes in Latex file
 * Generate and plot charge density
-====Figures To Make====
-* PDFs (all layers; diamond & &beta;-tin; PBE & SCAN)
-** r = [1.5 - 6.0 &Aring;]
-** 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
-=====On Hold=====
-* ln(a) vs ln(c) [Poisson ratio] (all layers; diamond & &beta;-tin; PBE & SCAN)
-* Reduced volume vs pressure (all layers; diamond & &beta;-tin; PBE & SCAN)
-* Enthalpy vs volume (all layers; diamond & &beta;-tin; PBE & SCAN)
-* Charge density (bulk &amp; 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 &amp; 1 ML, 5 ML; PBE & SCAN) [https://pranabdas.github.io/espresso/hands-on/pdos/ how-to]
 ====Structures To Optimize====