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 the range of 0.75 to 2.0 of the equilibrium value) far from the expected equilibrium volume and then observed a discontinuity in the energy vs volume. Am I doing something incorrect? Kindly help.
I am attaching the python code to reproduce the result as well as the plot of energy vs volume.
Thank you,
Subrahmanyam
Have you had a look at the geometry in the transition point? Is there some sort of relaxation happening within the unit cell?
Dear Jürgen Weippert,
It is a self consistent calculation. No relaxation is performed and the cell is fcc primitive with a single atom.
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