Difference between revisions of "Iridium"
From William Parker Wiki
(Created page with "Ground state crystal structure: [https://www.materialscloud.org/discover/mc3d/details/Ir] ''Fm''3̅''m'' Pseudopotential: [https://www.materialscloud.org/discover/sssp/t...") |
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| − | + | ==Crystal structures== | |
| + | * ''Fm''3̅''m'' [https://www.materialscloud.org/discover/mc3d/details/Ir] | ||
| − | + | ==Pseudopotentials== | |
| − | [https://www.materialscloud.org/discover/sssp/table/efficiency] | + | * PBEsol SSSP efficiency [https://www.materialscloud.org/discover/sssp/table/efficiency] |
| − | + | ||
| + | ==Convergence Tests== | ||
| + | ===Planewave Energy Cutoff=== | ||
| + | [[File:Ir.Fm-3m.PBEsol.ecutwfc_totalenergy.png]] | ||
| + | |||
| + | ==Next step== | ||
| + | * Test k-point convergence | ||
| + | |||
| + | ==Comparison== | ||
| + | * [https://sites.google.com/site/eampotentials/Ir#TOC-Phonon-Dispersion-Curves EAM Potentials] | ||
Latest revision as of 15:46, 5 April 2023
Contents
Crystal structures
- Fm3̅m [1]
Pseudopotentials
- PBEsol SSSP efficiency [2]
Convergence Tests
Planewave Energy Cutoff
Next step
- Test k-point convergence
