Difference between revisions of "Iridium"
From William Parker Wiki
(Added next step) |
|||
| (One intermediate revision by the same user not shown) | |||
| Line 4: | Line 4: | ||
==Pseudopotentials== | ==Pseudopotentials== | ||
* PBEsol SSSP efficiency [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== | ==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
