Why is there a discontinuity in energy of FCC Aluminium - equation of state with SPR-KKR?

Hello, I am new to using the SPR-KKR code version 8.6. I ran the example of Equation of State for Aluminum provided in the ase2sprkkr code, and tried to increase the range of volume scaling (in...

08 May 2023 2,530 2 View