Optimization geometry at different electron temperature

[Gurleen Kaur Walia]

Please tell if I select electron temperature as 300K, does it mean I am selecting room temperature i.e. 27 deg celsius??

[Ulrik G. Vej-Hansen]

In a sense yes, as 300K and 27 degree C are equivalent, but your material is still modeled at 0K. The electron temperature is just a measure of the width of the distribution used.

[lknife]

What did you mean that " The electron temperature is just a measure of the width of the distribution used."? And, did you mean that all the materials are modeled at 0K no matter how the electron temperature is set? Can ATK simulate the influence of  environment temperature on the properties of materials, such as determining the Curie temperature of a superconductor?

[Anders Blom]

Real temperature involves phonons, which ATK can compute, but that's not the point here. The electron temperature is basically just a convergence trick in DFT.

This has been discussed here before, see e.g. http://quantumwise.com/forum/index.php?topic=3260