The cohesive energy of Iron
Revision as of 23:24, 10 February 2022 by Shepplestone (talk | contribs) (Created page with "The cohesive energy of Fe is a good example of a "spin" system. This system is colinear which means we can consider electrons either polarised as spin up or spin down. Like b...")
The cohesive energy of Fe is a good example of a "spin" system. This system is colinear which means we can consider electrons either polarised as spin up or spin down.
Like before, the cohesive enerfy v is defined as (for a two atom cell).
Failed to parse (syntax error): {\displaystyle E_{coh}(Fe)=/frac{1}{2}{(E_{bulk}-2E_{iso})}
The differnece between this and our silicon example is that here we: a) turn on colinear magnetism\\ b) we manually cycle through the spin states setting the differemce between the up and down to an integer, .// c) the lowest energy spin stae is the one we use for the above calculation.
Vasp settings
nspin=2 Nupdown=