Difference between revisions of "To-Do List"
From William Parker Wiki
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====Structures To Optimize==== | ====Structures To Optimize==== | ||
* 1-ML diamond (PBEsol) | * 1-ML diamond (PBEsol) | ||
| − | ** Try build-in of q<sub>9</sub> again | + | ** Try build-in of '''q'''<sub>9</sub> again |
** Re-make step0 PDF | ** Re-make step0 PDF | ||
Revision as of 09:21, 7 September 2021
Contents
Active
Silicon Nanomembrane Transition Project
Figures To Make
- 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)
Structures To Optimize
- 1-ML diamond (PBEsol)
- Try build-in of q9 again
- Re-make step0 PDF
