Difference between revisions of "To-Do List"
From William Parker Wiki
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* Charge density (bulk & 1 ML, 5 ML; PBE & SCAN) [http://phycomp.technion.ac.il/~sbgrosso/QE_charge_density/node2.html how-to] | * 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] | * Projected density of states from (bulk & 1 ML, 5 ML; PBE & SCAN) [https://pranabdas.github.io/espresso/hands-on/pdos/ how-to] | ||
| + | * Projected bands (same as above) [https://blog.larrucea.eu/sum_states-py-2/ tool for] | ||
====Structures To Optimize==== | ====Structures To Optimize==== | ||
Revision as of 12:12, 13 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)
- 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
