Difference between revisions of "To-Do List"
From William Parker Wiki
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====Figures To Make==== | ====Figures To Make==== | ||
| + | * Cohesive energy [eV/atom] vs N_ML (diamond & β-tin PBE & SCAN) | ||
* KS bands/DOS (all layers; diamond & β-tin; PBE & SCAN) | * KS bands/DOS (all layers; diamond & β-tin; PBE & SCAN) | ||
** Center at Fermi energy, window +/- 5 eV | ** Center at Fermi energy, window +/- 5 eV | ||
Revision as of 13:57, 18 October 2021
Contents
Active
Silicon Nanomembrane Transition Project
Figures To Make
- Cohesive energy [eV/atom] vs N_ML (diamond & β-tin PBE & SCAN)
- KS bands/DOS (all layers; diamond & β-tin; PBE & SCAN)
- Center at Fermi energy, window +/- 5 eV
- PDFs (all layers; diamond & β-tin; PBE & SCAN)
- r = [1.5 - 6.0 Å]
- 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
- Projected bands (same as above) tool for
Structures To Optimize
- 1-ML diamond (PBEsol)
- Try build-in of q9 again
- Re-make step 0 PDF in same format as steps 1 and 2 PDFs
Computer Cluster
- Implement Ansible scripts for management
