SSCHA Low temperatures setting

[caolz]

The sscha method is capable of calculating materials that exhibit anharmonicity at low temperatures due to quantum effects, so how do I need to set the temperature in my calculations? Is there any requirement for the choice of ensemble?

[diegomartinez2]

Yes the SSCHA is intended to calculate the anharmonic efects and includes quantun fluctuations. For the anharmonic and temperature calculations take a look at this tutorial.

[caolz]

Thanks for the reply, I'll look into it.

[mesonepigreco]

There is no requirement. You can also set the temperature to 0 K, and the sscha will automatically account only for quantum effects. In case of finite temperature different from zero, the code will automatically include both quantum and thermal effects.

[caolz]

Thanks for the reply, I'll look into it.