I want to calculate the contribution of diffusons to thermal conductivity using GULP, but I have two questions that I would like you to help with.
As shown in the title of example 51 (GULP 5.2), the structure of amorphous silicon has been relaxed using the GULP Stillinger-Weber library. So I wonder if this relaxation refers to structural optimization at 0 K or molecular-dynamics relaxation at a specific temperature (e.g. 300 K) because example 51 was conducted at 300 K.
In the command omega_af, the bulk modulus B in s/km* *2. But I am very confused about how to convert GPa to s/km**2.
Thanks very much!