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) | * Cohesive energy [eV/atom] vs N_ML (diamond & β-tin PBE & SCAN) | ||
| − | |||
| − | |||
* PDFs (all layers; diamond & β-tin; PBE & SCAN) | * PDFs (all layers; diamond & β-tin; PBE & SCAN) | ||
** r = [1.5 - 6.0 Å] | ** r = [1.5 - 6.0 Å] | ||
| + | ** 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 | ||
| + | * Projected bands (same as above) [https://blog.larrucea.eu/sum_states-py-2/ tool for] | ||
| + | =====On Hold===== | ||
* ln(a) vs ln(c) [Poisson ratio] (all layers; diamond & β-tin; PBE & SCAN) | * 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) | * Reduced volume vs pressure (all layers; diamond & β-tin; PBE & SCAN) | ||
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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] | ||
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====Structures To Optimize==== | ====Structures To Optimize==== | ||
* 1-ML diamond (PBEsol) | * 1-ML diamond (PBEsol) | ||
| − | ** | + | ** Waiting on phonon dispersion |
| − | + | ||
===Computer Cluster=== | ===Computer Cluster=== | ||
* Implement [https://www.ansible.com/overview/how-ansible-works Ansible scripts] for management | * 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] | ||
Revision as of 14:25, 18 October 2021
Contents
Active
Silicon Nanomembrane Transition Project
Figures To Make
- Cohesive energy [eV/atom] vs N_ML (diamond & β-tin PBE & SCAN)
- PDFs (all layers; diamond & β-tin; PBE & SCAN)
- r = [1.5 - 6.0 Å]
- 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
- Projected bands (same as above) tool for
On Hold
- 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
Structures To Optimize
- 1-ML diamond (PBEsol)
- Waiting on phonon dispersion
Computer Cluster
- 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]
