Difference between revisions of "The cohesive energy of Iron"
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is defined as (for a two atom cell). | is defined as (for a two atom cell). | ||
<math>E_{coh}(Fe)=\frac{1}{2} | <math> E_{coh}(Fe)=\frac{1}{2}(E_{bulk}-2E_{iso}) <\math> | ||
The differnece between this and our silicon example is that here we: | The differnece between this and our silicon example is that here we: | ||
a) turn on colinear magnetism | 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</math>.// | b) we manually cycle through the spin states setting the differemce between the up and down to an integer, <math>n</math>.// | ||
c) the lowest energy spin stae is the one we use for the above calculation. | c) the lowest energy spin stae is the one we use for the above calculation. | ||
Revision as of 23:26, 10 February 2022
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=
