The cohesive energy of Iron

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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 (unknown function "\math"): {\displaystyle E_{coh}(Fe)=\frac{1}{2}(E_{bulk}-2E_{iso}) <\math> 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, <math>n} .// c) the lowest energy spin stae is the one we use for the above calculation.

Vasp settings

nspin=2 Nupdown=

crystal17 settings

quantum espresso settings

castep settings